diff --git a/.ci/setup_profiles.sh b/.ci/setup_profiles.sh deleted file mode 100755 index e34a623ee..000000000 --- a/.ci/setup_profiles.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env bash -set -ev - -if [[ "$TEST_TYPE" != "pre-commit" ]] - # no setup at all required for pre-commit to run -then - reentry scan - - # Create the main and test database - psql -h localhost -c "CREATE DATABASE $TEST_AIIDA_BACKEND;" -U postgres -w - psql -h localhost -c "CREATE DATABASE test_$TEST_AIIDA_BACKEND;" -U postgres -w - - # Setup the main profile - verdi setup --profile $TEST_AIIDA_BACKEND \ - --email='aiida@localhost' --first-name='AiiDA' --last-name='test' --institution='AiiDA Team' \ - --db-engine='postgresql_psycopg2' --db-backend="${TEST_AIIDA_BACKEND}" --db-host='localhost' --db-port=5432 \ - --db-name="$TEST_AIIDA_BACKEND" --db-username=postgres --db-password='' \ - --repository="/tmp/repository_${TEST_AIIDA_BACKEND}/" --non-interactive - - # Setup the test profile - verdi setup --profile test_$TEST_AIIDA_BACKEND \ - --email='aiida@localhost' --first-name='AiiDA' --last-name='test' --institution='AiiDA Team' \ - --db-engine='postgresql_psycopg2' --db-backend="${TEST_AIIDA_BACKEND}" --db-host='localhost' --db-port=5432 \ - --db-name="test_$TEST_AIIDA_BACKEND" --db-username=postgres --db-password='' \ - --repository="/tmp/test_repository_test_${TEST_AIIDA_BACKEND}/" --non-interactive - - verdi profile setdefault $TEST_AIIDA_BACKEND - verdi config runner.poll.interval 0 -fi diff --git a/.ci/test_script.sh b/.ci/test_script.sh deleted file mode 100755 index 94abfa51a..000000000 --- a/.ci/test_script.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash - -# Be verbose, and stop with error as soon there's one -set -ev - -# Needed on Jenkins -#if [ -e ~/.bashrc ] ; then source ~/.bashrc ; fi - -case "$TEST_TYPE" in - docs) - # Compile the docs (HTML format); - # -C change to 'docs' directory before doing anything - # -n to warn about all missing references - # -W to convert warnings in errors - SPHINXOPTS="-nW" make html -C docs - # make html - ;; - unittests) - # make sure we have the correct pg_ctl in our path for pgtest, to prevent issue #1722 - # this must match the version request in travis.yml - cd ./tests/ && ./run_all_cov.sh -esac diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 5a95df589..a341e31ba 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -6,7 +6,7 @@ jobs: docs: - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 @@ -38,7 +38,7 @@ jobs: pre-commit: - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest timeout-minutes: 30 steps: @@ -69,12 +69,12 @@ jobs: tests: - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest timeout-minutes: 30 strategy: matrix: - python-version: [3.7, 3.8, 3.9] + python-version: ["3.7", "3.8", "3.9", "3.10"] aiida-version: ['aiida-core'] aiida-name: ['stable'] allowed-to-fail: [false] @@ -83,6 +83,11 @@ jobs: aiida-version: 'git+https://github.com/aiidateam/aiida-core.git@develop' aiida-name: 'develop' allowed-to-fail: true + - python-version: 3.9 + aiida-version: 'aiida-core==2.0.0b1' + aiida-name: '2.0.0b1' + allowed-to-fail: false + fail-fast: false name: tests-python-${{ matrix.python-version }}-${{ matrix.aiida-name }} continue-on-error: ${{ matrix.allowed-to-fail }} @@ -121,14 +126,15 @@ jobs: - name: Install system dependencies run: | sudo apt update - sudo apt install postgresql-10 + sudo apt install postgresql - name: Install python dependencies run: | pip install --upgrade wheel setuptools - # pip install git+https://github.com/aiidateam/aiida-testing.git@export_cache + pip install git+https://github.com/aiidateam/aiida-testing.git@export_cache + pip install .[testing,graphs] pip install ${{ matrix.aiida-version }} - pip install .[testing] + pip install reentry reentry scan - name: Run pytest @@ -137,7 +143,10 @@ jobs: cd ./tests/ touch local_exe/inpgen && chmod +x local_exe/inpgen touch local_exe/fleur && chmod +x local_exe/fleur - ./run_all_cov.sh + # At the moment the aiida-testing config cannot be used with relative paths + # here we replace the dot in the path to make it absolute + sed -i "s/\./${GITHUB_WORKSPACE//\//\\/}\/tests/g" .aiida-testing-config.yml + ./run_all_cov.sh --local-exe-hdf5 - name: Upload report to Codecov uses: codecov/codecov-action@v1 diff --git a/.gitignore b/.gitignore index 6c5af7cf9..674e8b461 100644 --- a/.gitignore +++ b/.gitignore @@ -72,6 +72,7 @@ instance/ # Sphinx documentation docs/_build/ +docs/source/_build/ # PyBuilder target/ diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 46383d5c7..f4b3fd43b 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,18 +1,22 @@ +ci: + autoupdate_schedule: monthly + autofix_prs: true + skip: [pylint, version-number] + repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v2.5.0 + rev: v4.1.0 hooks: - id: double-quote-string-fixer types: [python] - id: end-of-file-fixer - - id: fix-encoding-pragma - id: mixed-line-ending types: [python] - id: trailing-whitespace types: [python] -- repo: git://github.com/pre-commit/mirrors-yapf - rev: v0.30.0 +- repo: https://github.com/pre-commit/mirrors-yapf + rev: v0.32.0 hooks: - id: yapf name: yapf @@ -22,6 +26,25 @@ repos: docs/.*| )$ args: ['-i'] + additional_dependencies: ['toml'] + +- repo: https://github.com/ikamensh/flynt/ + rev: '0.76' + hooks: + - id: flynt + args: [ + '--line-length=120', + '--fail-on-change', + ] + +- repo: https://github.com/asottile/pyupgrade + rev: v2.31.1 + hooks: + - id: pyupgrade + args: [ + '--py37-plus' + ] + exclude: '^(docs/)|(examples/)' - repo: local hooks: diff --git a/.pylintrc b/.pylintrc deleted file mode 100644 index 7a3edf68c..000000000 --- a/.pylintrc +++ /dev/null @@ -1,462 +0,0 @@ -[MASTER] - -# A comma-separated list of package or module names from where C extensions may -# be loaded. Extensions are loading into the active Python interpreter and may -# run arbitrary code -extension-pkg-whitelist= - -# Add files or directories to the blacklist. They should be base names, not -# paths. -ignore=CVS,test,examples,setup.py - -# Add files or directories matching the regex patterns to the blacklist. The -# regex matches against base names, not paths. -ignore-patterns= - -# Python code to execute, usually for sys.path manipulation such as -# pygtk.require(). -#init-hook= - -# Use multiple processes to speed up Pylint. -jobs=1 - -# List of plugins (as comma separated values of python modules names) to load, -# usually to register additional checkers. -load-plugins= - -# Pickle collected data for later comparisons. -persistent=yes - -# Specify a configuration file. -#rcfile= - -# Allow loading of arbitrary C extensions. Extensions are imported into the -# active Python interpreter and may run arbitrary code. -unsafe-load-any-extension=no - - -[MESSAGES CONTROL] - -# Only show warnings with the listed confidence levels. Leave empty to show -# all. Valid levels: HIGH, INFERENCE, INFERENCE_FAILURE, UNDEFINED -confidence= - -# Disable the message, report, category or checker with the given id(s). You -# can either give multiple identifiers separated by comma (,) or put this -# option multiple times (only on the command line, not in the configuration -# file where it should appear only once).You can also use "--disable=all" to -# disable everything first and then reenable specific checks. For example, if -# you want to run only the similarities checker, you can use "--disable=all -# --enable=similarities". If you want to run only the classes checker, but have -# no Warning level messages displayed, use"--disable=all --enable=classes -# --disable=W" -disable=too-few-public-methods, - too-many-public-methods, - bad-continuation, - wrong-import-position, - line-too-long, - locally-disabled, - wildcard-import, - locally-enabled, - too-many-instance-attributes, - fixme, # Since time is rare, it is fine to leave ideas - len-as-condition, - useless-object-inheritance, - wrong-import-order, - import-outside-toplevel, # - duplicate-code, # Prob sometimes has to be, maybe ignore for examples and tests - unnecessary-pass, - no-else-raise, # FIXME ? - no-else-return, # FIXME ? - unexpected-keyword-arg, # FIXME - protected-access, # FIXME - no-member, # FIXME - invalid-name, # FIXME - unused-variable, # FIXME - unused-argument, # FIXME - unused-import, # FIXME - missing-function-docstring, # FIXME - too-many-locals, # FIXME - too-many-branches, # FIXME - inconsistent-return-statements, # FIXME - no-self-use, # FIXME - c-extension-no-member, # FIXME - too-many-statements, # FIXME ? - too-many-nested-blocks, # FIXME ? - too-many-lines, # FIXME ? - too-many-return-statements, # FIXME ? - too-many-arguments, # FIXME - unspecified-encoding, # FIXME ? - pointless-string-statement # Because of multi line comments, or outcommented code - -# Enable the message, report, category or checker with the given id(s). You can -# either give multiple identifier separated by comma (,) or put this option -# multiple time (only on the command line, not in the configuration file where -# it should appear only once). See also the "--disable" option for examples. -enable= - - -[REPORTS] - -# Python expression which should return a note less than 10 (10 is the highest -# note). You have access to the variables errors warning, statement which -# respectively contain the number of errors / warnings messages and the total -# number of statements analyzed. This is used by the global evaluation report -# (RP0004). -evaluation=10.0 - ((float(5 * error + warning + refactor + convention) / statement) * 10) - -# Template used to display messages. This is a python new-style format string -# used to format the message information. See doc for all details -#msg-template= - -# Set the output format. Available formats are text, parseable, colorized, json -# and msvs (visual studio).You can also give a reporter class, eg -# mypackage.mymodule.MyReporterClass. -output-format=text - -# Tells whether to display a full report or only the messages -reports=no - -# Activate the evaluation score. -score=yes - - -[REFACTORING] - -# Maximum number of nested blocks for function / method body -max-nested-blocks=5 - - -[BASIC] - -# Naming hint for argument names -argument-name-hint=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Regular expression matching correct argument names -argument-rgx=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Naming hint for attribute names -attr-name-hint=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Regular expression matching correct attribute names -attr-rgx=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Bad variable names which should always be refused, separated by a comma -bad-names=foo,bar,baz,toto,tutu,tata - -# Naming hint for class attribute names -class-attribute-name-hint=([A-Za-z_][A-Za-z0-9_]{2,30}|(__.*__))$ - -# Regular expression matching correct class attribute names -class-attribute-rgx=([A-Za-z_][A-Za-z0-9_]{2,30}|(__.*__))$ - -# Naming hint for class names -class-name-hint=[A-Z_][a-zA-Z0-9]+$ - -# Regular expression matching correct class names -class-rgx=[A-Z_][a-zA-Z0-9]+$ - -# Naming hint for constant names -const-name-hint=(([A-Z_][A-Z0-9_]*)|(__.*__))$ - -# Regular expression matching correct constant names -const-rgx=(([A-Z_][A-Z0-9_]*)|(__.*__))$ - -# Minimum line length for functions/classes that require docstrings, shorter -# ones are exempt. -docstring-min-length=5 - -# Naming hint for function names -function-name-hint=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Regular expression matching correct function names -function-rgx=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Good variable names which should always be accepted, separated by a comma -good-names=i,j,k,m,n,ex,Run,_,_INPUT_FILE_NAME, _OUTPUT_FILE_NAME,t,x,y,z,f,ParameterData,KpointsData,pk - -# Include a hint for the correct naming format with invalid-name -include-naming-hint=no - -# Naming hint for inline iteration names -inlinevar-name-hint=[A-Za-z_][A-Za-z0-9_]*$ - -# Regular expression matching correct inline iteration names -inlinevar-rgx=[A-Za-z_][A-Za-z0-9_]*$ - -# Naming hint for method names -method-name-hint=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Regular expression matching correct method names -method-rgx=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*)|(setUp)|(tearDown))$ - -# Naming hint for module names -module-name-hint=(([a-z_][a-z0-9_]*)|([A-Z][a-zA-Z0-9]+))$ - -# Regular expression matching correct module names -module-rgx=(([a-z_][a-z0-9_]*)|([A-Z][a-zA-Z0-9]+))$ - -# Colon-delimited sets of names that determine each other's naming style when -# the name regexes allow several styles. -name-group= - -# Regular expression which should only match function or class names that do -# not require a docstring. -no-docstring-rgx=^_,setUp,tearDown - -# List of decorators that produce properties, such as abc.abstractproperty. Add -# to this list to register other decorators that produce valid properties. -property-classes=abc.abstractproperty - -# Naming hint for variable names -variable-name-hint=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - -# Regular expression matching correct variable names -variable-rgx=(([a-z][a-z0-9_]{2,30})|(_[a-z0-9_]*))$ - - -[FORMAT] - -# Expected format of line ending, e.g. empty (any line ending), LF or CRLF. -expected-line-ending-format= - -# Regexp for a line that is allowed to be longer than the limit. -ignore-long-lines=^\s*(# )??$ - -# Number of spaces of indent required inside a hanging or continued line. -indent-after-paren=4 - -# String used as indentation unit. This is usually " " (4 spaces) or "\t" (1 -# tab). -indent-string=' ' - -# Maximum number of characters on a single line. -max-line-length=140 - -# Maximum number of lines in a module -max-module-lines=1000 - -# List of optional constructs for which whitespace checking is disabled. `dict- -# separator` is used to allow tabulation in dicts, etc.: {1 : 1,\n222: 2}. -# `trailing-comma` allows a space between comma and closing bracket: (a, ). -# `empty-line` allows space-only lines. -no-space-check=trailing-comma,dict-separator - -# Allow the body of a class to be on the same line as the declaration if body -# contains single statement. -single-line-class-stmt=no - -# Allow the body of an if to be on the same line as the test if there is no -# else. -single-line-if-stmt=no - - -[SPELLING] - -# Spelling dictionary name. Available dictionaries: none. To make it working -# install python-enchant package. -spelling-dict= - -# List of comma separated words that should not be checked. -spelling-ignore-words= - -# A path to a file that contains private dictionary; one word per line. -spelling-private-dict-file= - -# Tells whether to store unknown words to indicated private dictionary in -# --spelling-private-dict-file option instead of raising a message. -spelling-store-unknown-words=no - - -[LOGGING] - -# Logging modules to check that the string format arguments are in logging -# function parameter format -logging-modules=logging - - -[SIMILARITIES] - -# Ignore comments when computing similarities. -ignore-comments=yes - -# Ignore docstrings when computing similarities. -ignore-docstrings=yes - -# Ignore imports when computing similarities. -ignore-imports=no - -# Minimum lines number of a similarity. -min-similarity-lines=4 - - -[VARIABLES] - -# List of additional names supposed to be defined in builtins. Remember that -# you should avoid to define new builtins when possible. -additional-builtins= - -# Tells whether unused global variables should be treated as a violation. -allow-global-unused-variables=yes - -# List of strings which can identify a callback function by name. A callback -# name must start or end with one of those strings. -callbacks=cb_,_cb - -# A regular expression matching the name of dummy variables (i.e. expectedly -# not used). -dummy-variables-rgx=_+$|(_[a-zA-Z0-9_]*[a-zA-Z0-9]+?$)|dummy|^ignored_|^unused_ - -# Argument names that match this expression will be ignored. Default to name -# with leading underscore -ignored-argument-names=_.*|^ignored_|^unused_ - -# Tells whether we should check for unused import in __init__ files. -init-import=no - -# List of qualified module names which can have objects that can redefine -# builtins. -redefining-builtins-modules= - - -[MISCELLANEOUS] - -# List of note tags to take in consideration, separated by a comma. -notes=FIXME,XXX,TODO - - -[TYPECHECK] - -# List of decorators that produce context managers, such as -# contextlib.contextmanager. Add to this list to register other decorators that -# produce valid context managers. -contextmanager-decorators=contextlib.contextmanager - -# List of members which are set dynamically and missed by pylint inference -# system, and so shouldn't trigger E1101 when accessed. Python regular -# expressions are accepted. -generated-members=self.exit_codes.* - -# Tells whether missing members accessed in mixin class should be ignored. A -# mixin class is detected if its name ends with "mixin" (case insensitive). -ignore-mixin-members=yes - -# This flag controls whether pylint should warn about no-member and similar -# checks whenever an opaque object is returned when inferring. The inference -# can return multiple potential results while evaluating a Python object, but -# some branches might not be evaluated, which results in partial inference. In -# that case, it might be useful to still emit no-member and other checks for -# the rest of the inferred objects. -ignore-on-opaque-inference=yes - -# List of class names for which member attributes should not be checked (useful -# for classes with dynamically set attributes). This supports the use of -# qualified names. -ignored-classes=optparse.Values,thread._local,_thread._local - -# List of module names for which member attributes should not be checked -# (useful for modules/projects where namespaces are manipulated during runtime -# and thus existing member attributes cannot be deduced by static analysis. It -# supports qualified module names, as well as Unix pattern matching. -ignored-modules= - -# Show a hint with possible names when a member name was not found. The aspect -# of finding the hint is based on edit distance. -missing-member-hint=yes - -# The minimum edit distance a name should have in order to be considered a -# similar match for a missing member name. -missing-member-hint-distance=1 - -# The total number of similar names that should be taken in consideration when -# showing a hint for a missing member. -missing-member-max-choices=1 - - -[IMPORTS] - -# Allow wildcard imports from modules that define __all__. -allow-wildcard-with-all=no - -# Analyse import fallback blocks. This can be used to support both Python 2 and -# 3 compatible code, which means that the block might have code that exists -# only in one or another interpreter, leading to false positives when analysed. -analyse-fallback-blocks=no - -# Deprecated modules which should not be used, separated by a comma -deprecated-modules=regsub,TERMIOS,Bastion,rexec - -# Create a graph of external dependencies in the given file (report RP0402 must -# not be disabled) -ext-import-graph= - -# Create a graph of every (i.e. internal and external) dependencies in the -# given file (report RP0402 must not be disabled) -import-graph= - -# Create a graph of internal dependencies in the given file (report RP0402 must -# not be disabled) -int-import-graph= - -# Force import order to recognize a module as part of the standard -# compatibility libraries. -known-standard-library= - -# Force import order to recognize a module as part of a third party library. -known-third-party=enchant - - -[DESIGN] - -# Maximum number of arguments for function / method -max-args=6 - -# Maximum number of attributes for a class (see R0902). -max-attributes=7 - -# Maximum number of boolean expressions in a if statement -max-bool-expr=5 - -# Maximum number of branch for function / method body -max-branches=12 - -# Maximum number of locals for function / method body -max-locals=20 - -# Maximum number of parents for a class (see R0901). -max-parents=20 - -# Maximum number of public methods for a class (see R0904). -max-public-methods=20 - -# Maximum number of return / yield for function / method body -max-returns=6 - -# Maximum number of statements in function / method body -max-statements=50 - -# Minimum number of public methods for a class (see R0903). -min-public-methods=1 - - -[CLASSES] - -# List of method names used to declare (i.e. assign) instance attributes. -defining-attr-methods=__init__,__new__,setUp - -# List of member names, which should be excluded from the protected access -# warning. -exclude-protected=_asdict,_fields,_replace,_source,_make,_get_linkname_retrieved - -# List of valid names for the first argument in a class method. -valid-classmethod-first-arg=cls - -# List of valid names for the first argument in a metaclass class method. -valid-metaclass-classmethod-first-arg=mcs - - -[EXCEPTIONS] - -# Exceptions that will emit a warning when being caught. Defaults to -# "Exception" -overgeneral-exceptions=Exception diff --git a/.readthedocs.yml b/.readthedocs.yml index 9e05f3497..7f3fb6089 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -14,7 +14,8 @@ formats: python: version: 3.8 install: - - requirements: docs/requirements_for_rtd.txt - method: pip path: . + extra_requirements: + - docs system_packages: true diff --git a/.style.yapf b/.style.yapf deleted file mode 100644 index d00d415df..000000000 --- a/.style.yapf +++ /dev/null @@ -1,7 +0,0 @@ -[style] -based_on_style = google -column_limit = 120 -coalesce_brackets = true -align_closing_bracket_with_visual_indent = true -split_arguments_when_comma_terminated = true -indent_dictionary_value = false diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index 1b81c9bbe..000000000 --- a/.travis.yml +++ /dev/null @@ -1,46 +0,0 @@ -dist: trusty -sudo: required -language: python - -python: - - "3.6" - -notifications: - slack: - on_success: never - -services: - - postgresql - - rabbitmq - - docker - -addons: - postgresql: "9.6" - -cache: pip - -#before_install: # copied from pgtest's travis.yml -# - sudo apt-get install locate -# #- sudo service postgresql stop -# #- sudo pg_dropcluster --stop 9.2 main -# #- sudo apt-get remove -q 'postgresql-*' -# #- sudo apt-get install postgresql -# - sudo updatedb - -install: - - pip install -U pip wheel setuptools - - pip install -e git+https://github.com/aiidateam/aiida_core@develop#egg=aiida-core[testing,docs] - - if [ "$TEST_TYPE" == "docs" ]; then pip install . && pip install -r docs/requirements_for_rtd.txt; else pip install .; fi -env: - - TEST_AIIDA_BACKEND=django TEST_TYPE="unittests" - - TEST_AIIDA_BACKEND=django TEST_TYPE="docs" - -before_script: - - .ci/setup_profiles.sh - -script: - #cd ./aiida_fleur/tests/ && ./run_all.sh - .ci/test_script.sh - -git: - depth: 3 diff --git a/CHANGELOG.md b/CHANGELOG.md index 29f9cd7de..3b090b05b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,3 +1,16 @@ +# Changelog + +## v.1.3.0 +### release compatible with AiiDA-core 1.3.0+ +- Guraranteed support for Fleur versions up to Max6 +- Dropped support for python 3.6 +- Added CFCoeff Workchain for calculating 4f crystal field coefficients +- General Improvements of Forcetheorem workchains, allow switching kpoints for force theorem calculations +- General Improvements of Orbcontrol workchain, allow starting from structure/charge density without SCF workchain +- Added support for inpgen profiles +- Refactored BaseFleurWorkChain; switched implementation of BaseRestartWorkChain from aiida-fleur to implementation provided by aiida-core +- Added support for starting SCF Workchain with first calculation using straight mixing either for the charge density or the DTF+U density matrix + ## v.1.2.1 ### release compatible with AiiDA-core 1.3.0+ - General improvements for CreateMagnetic workchain and related methods diff --git a/MANIFEST.in b/MANIFEST.in index d4f662a19..e1f2d05cf 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,6 +1,5 @@ include aiida_fleur/tools/exp_bindingenergies.json -include aiida_fleur/fleur_schema/input/*/*.xsd include setup.json include setup_requirements.txt include AUTHORS.txt diff --git a/aiida_fleur/__init__.py b/aiida_fleur/__init__.py index cb9a5866d..39662e1bf 100644 --- a/aiida_fleur/__init__.py +++ b/aiida_fleur/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,4 +11,4 @@ ''' AiiDA-FLEUR ''' -__version__ = '1.2.1' +__version__ = '1.3.0' diff --git a/aiida_fleur/calculation/__init__.py b/aiida_fleur/calculation/__init__.py index 026bb6106..5f6811ff0 100644 --- a/aiida_fleur/calculation/__init__.py +++ b/aiida_fleur/calculation/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/calculation/fleur.py b/aiida_fleur/calculation/fleur.py index 342b314ff..713e07e53 100644 --- a/aiida_fleur/calculation/fleur.py +++ b/aiida_fleur/calculation/fleur.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,10 +11,8 @@ """ This file contains a CalcJob that represents FLEUR calculation. """ -from __future__ import absolute_import import os import io -import six from aiida.engine import CalcJob from aiida.orm import Dict @@ -75,6 +72,7 @@ class FleurCalculation(CalcJob): # special out files _DOS_FILE_NAME = 'DOS.*' + _DOS_MAX5_FILE_NAME = 'Local.*' _DOSINP_FILE_NAME = 'dosinp' _BAND_GNU_FILE_NAME = 'band.gnu' _BAND_FILE_NAME = 'bands.*' @@ -202,14 +200,15 @@ def define(cls, spec): # spec.input('metadata.options.input_filename', valid_type=six.string_types, # default=cls._INPXML_FILE_NAME) - spec.input('metadata.options.output_filename', valid_type=six.string_types, default=cls._OUTXML_FILE_NAME) - spec.input('metadata.options.use_kpoints', valid_type=type(True), default=cls._use_kpoints) + spec.input('metadata.options.output_filename', valid_type=str, default=cls._OUTXML_FILE_NAME) + spec.input('metadata.options.use_kpoints', valid_type=bool, default=cls._use_kpoints) + spec.input('metadata.options.parser_name', valid_type=str, default='fleur.fleurparser') # inputs spec.input('fleurinpdata', valid_type=FleurinpData, required=False, - help='Use a FleruinpData node that specifies the input parameters' + help='Use a FleurinpData node that specifies the input parameters' 'usually copy from the parent calculation, basically makes' 'the inp.xml file visible in the db and makes sure it has ' 'the files needed.') @@ -228,9 +227,6 @@ def define(cls, spec): 'the retrieve list, or add command line switches, ' 'for all available features here check the documentation.') - # parser - spec.input('metadata.options.parser_name', valid_type=six.string_types, default='fleur.fleurparser') - # declare outputs of the calculation spec.output('output_parameters', valid_type=Dict, required=False) spec.output('output_params_complex', valid_type=Dict, required=False) @@ -257,6 +253,9 @@ def define(cls, spec): 'ERROR_INVALID_ELEMENTS_MMPMAT', message='The LDA+U density matrix contains invalid elements.') spec.exit_code(316, 'ERROR_TIME_LIMIT', message='Calculation failed due to time limits.') + spec.exit_code(318, + 'ERROR_MISSING_DEPENDENCY', + message='Calculation failed due to missing dependency ({name}) for given calculation.') @classproperty def _get_output_folder(self): @@ -332,14 +331,7 @@ def prepare_for_submission(self, folder): "'fleurcalculation'.") else: # extract parent calculation - parent_calcs = parent_calc_folder.get_incoming(node_class=CalcJob).all() - n_parents = len(parent_calcs) - if n_parents != 1: - raise UniquenessError('Input RemoteData is child of {} ' - 'calculation{}, while it should have a single parent' - ''.format(n_parents, '' if n_parents == 0 else 's')) - parent_calc = parent_calcs[0].node - parent_calc_class = parent_calc.process_class + parent_calc = parent_calc_folder.creator has_parent = True # check that it is a valid parent @@ -349,33 +341,18 @@ def prepare_for_submission(self, folder): # check if folder from db given, or get folder from rep. # Parent calc does not has to be on the same computer. - if parent_calc_class is FleurCalculation: - new_comp = self.node.computer - old_comp = parent_calc.computer - if new_comp.uuid != old_comp.uuid: - # don't copy files, copy files locally - copy_remotely = False - elif parent_calc_class is FleurinputgenCalculation: - fleurinpgen = True - new_comp = self.node.computer - old_comp = parent_calc.computer - if new_comp.uuid != old_comp.uuid: - # don't copy files, copy files locally - copy_remotely = False - else: + # don't copy files, copy files locally + copy_remotely = self.node.computer == parent_calc.computer + if parent_calc.process_class not in (FleurCalculation, FleurinputgenCalculation): raise InputValidationError("parent_calc, must be either an 'inpgen calculation' or" - " a 'fleur calculation'.") + f" a 'fleur calculation'. Got {parent_calc.process_class}") + fleurinpgen = parent_calc.process_class is FleurinputgenCalculation # check existence of settings (optional) if 'settings' in self.inputs: - settings = self.inputs.settings + settings_dict = self.inputs.settings.get_dict() else: - settings = None - - if settings is None: settings_dict = {} - else: - settings_dict = settings.get_dict() # check for for allowed keys, ignore unknown keys but warn. for key in settings_dict.keys(): @@ -392,21 +369,20 @@ def prepare_for_submission(self, folder): # file copy stuff TODO check in fleur input if has_fleurinp: # add files belonging to fleurinp into local_copy_list - allfiles = fleurinp.files - for file1 in allfiles: - local_copy_list.append((fleurinp.uuid, file1, file1)) + for file in fleurinp.files: + local_copy_list.append((fleurinp.uuid, file, file)) modes = fleurinp.get_fleur_modes() # add files to mode_retrieved_filelist + if with_hdf5 and (modes['band'] or modes['dos']): + mode_retrieved_filelist.append(self._BANDDOS_FILE_NAME) + if modes['band']: mode_retrieved_filelist.append(self._BAND_FILE_NAME) - mode_retrieved_filelist.append(self._BAND_GNU_FILE_NAME) - if with_hdf5: - mode_retrieved_filelist.append(self._BANDDOS_FILE_NAME) + mode_retrieved_filelist.append(self._BAND_GNU_FILE_NAME) #Should this be removed if modes['dos']: mode_retrieved_filelist.append(self._DOS_FILE_NAME) - if with_hdf5: - mode_retrieved_filelist.append(self._BANDDOS_FILE_NAME) + mode_retrieved_filelist.append(self._DOS_MAX5_FILE_NAME) if modes['relax']: # if l_f="T" retrieve relax.xml mode_retrieved_filelist.append(self._RELAX_FILE_NAME) @@ -415,21 +391,16 @@ def prepare_for_submission(self, folder): mode_retrieved_filelist.append(self._NMMPMAT_HDF5_FILE_NAME) else: mode_retrieved_filelist.append(self._NMMPMAT_FILE_NAME) - if modes['greensf']: - if with_hdf5: - mode_retrieved_filelist.append(self._GREENSF_HDF5_FILE_NAME) + if with_hdf5 and modes['greensf']: + mode_retrieved_filelist.append(self._GREENSF_HDF5_FILE_NAME) if modes['cf_coeff']: if with_hdf5: mode_retrieved_filelist.append(self._CFDATA_HDF5_FILE_NAME) else: - self.logger.warning('CF calculation without HDF5 not supported ' 'for automatic file retrieval.') + self.logger.warning('CF calculation without HDF5 not supported for automatic file retrieval.') if modes['force_theorem'] or modes['cf_coeff']: - if 'remove_from_retrieve_list' not in settings_dict: - settings_dict['remove_from_retrieve_list'] = [] - if with_hdf5: - settings_dict['remove_from_retrieve_list'].append(self._CDN_LAST_HDF5_FILE_NAME) - else: - settings_dict['remove_from_retrieve_list'].append(self._CDN1_FILE_NAME) + cdn_file = self._CDN_LAST_HDF5_FILE_NAME if with_hdf5 else self._CDN1_FILE_NAME + settings_dict.setdefault('remove_from_retrieve_list', []).append(cdn_file) # if noco, ldau, gw... # TODO: check from where it was copied, and copy files of its parent @@ -441,20 +412,23 @@ def prepare_for_submission(self, folder): outfolder_uuid = parent_calc.outputs.retrieved.uuid self.logger.info('out folder path %s', outfolder_uuid) - outfolder_filenames = [x.name for x in parent_calc.outputs.retrieved.list_objects()] + outfolder_filenames = parent_calc.outputs.retrieved.list_object_names() has_nmmpmat_file = self._NMMPMAT_FILE_NAME in outfolder_filenames if (self._NMMPMAT_FILE_NAME in outfolder_filenames or \ self._NMMPMAT_HDF5_FILE_NAME in outfolder_filenames): if has_fleurinp: - if 'n_mmp_mat' in fleurinp.files: - self.logger.warning('Ignoring n_mmp_mat from fleurinp. ' - 'There is already an n_mmp_mat file ' - 'for the parent calculation') - local_copy_list.remove((fleurinp.uuid, 'n_mmp_mat', 'n_mmp_mat')) + if self._NMMPMAT_FILE_NAME in fleurinp.files: + self.logger.warning('Ignoring {filename} from fleurinp. ' + 'There is already an {filename} file ' + 'for the parent calculation'.format(filename=self._NMMPMAT_FILE_NAME)) + local_copy_list.remove((fleurinp.uuid, self._NMMPMAT_FILE_NAME, self._NMMPMAT_FILE_NAME)) if fleurinpgen and (not has_fleurinp): for file1 in self._copy_filelist_inpgen: - local_copy_list.append((outfolder_uuid, os.path.join(file1), os.path.join(file1))) + if file1 not in outfolder_filenames: + raise InputValidationError( + f'File {file1} not found in parent folder but needed to start calculation') + local_copy_list.append((outfolder_uuid, file1, file1)) elif not fleurinpgen and (not has_fleurinp): # fleurCalc # need to copy inp.xml from the parent calc if with_hdf5: @@ -463,12 +437,17 @@ def prepare_for_submission(self, folder): copylist = self._copy_scf_ldau_nohdf else: copylist = self._copy_scf - for file1 in copylist: - local_copy_list.append((outfolder_uuid, file1[0], file1[1])) + for file_orig, file_dest in copylist: + if file_orig not in outfolder_filenames: + if file_orig in (self._CDN1_FILE_NAME, self._CDN_LAST_HDF5_FILE_NAME): + raise InputValidationError( + f'File {file_orig} not found in parent folder but needed to start calculation' + 'Make sure that the given Fleur code is correctly labelled with/without HDF5') + else: + raise InputValidationError( + f'File {file_orig} not found in parent folder but needed to start calculation') + local_copy_list.append((outfolder_uuid, file_orig, file_dest)) # TODO: get inp.xml from parent fleurinpdata; otherwise it will be doubled in rep - elif fleurinpgen and has_fleurinp: - # everything is taken care of - pass elif not fleurinpgen and has_fleurinp: # inp.xml will be copied from fleurinp if with_hdf5: @@ -477,8 +456,16 @@ def prepare_for_submission(self, folder): copylist = self._copy_scf_ldau_noinp_nohdf else: copylist = self._copy_scf_noinp - for file1 in copylist: - local_copy_list.append((outfolder_uuid, file1[0], file1[1])) + for file_orig, file_dest in copylist: + if file_orig not in outfolder_filenames: + if file_orig in (self._CDN1_FILE_NAME, self._CDN_LAST_HDF5_FILE_NAME): + raise InputValidationError( + f'File {file_orig} not found in parent folder but needed to start calculation' + 'Make sure that the given Fleur code is correctly labelled with/without HDF5') + else: + raise InputValidationError( + f'File {file_orig} not found in parent folder but needed to start calculation') + local_copy_list.append((outfolder_uuid, file_orig, file_dest)) # TODO: not on same computer -> copy needed files from repository # if they are not there throw an error @@ -525,10 +512,9 @@ def prepare_for_submission(self, folder): retrieve_list = [] retrieve_list.append(self._OUTXML_FILE_NAME) if has_fleurinp: - allfiles = fleurinp.files - for file1 in allfiles: - if file1.endswith('.xml'): - retrieve_list.append(file1) + for file in fleurinp.files: + if file.endswith('.xml'): + retrieve_list.append(file) else: retrieve_list.append(self._INPXML_FILE_NAME) retrieve_list.append(self._SHELLOUTPUT_FILE_NAME) @@ -575,7 +561,7 @@ def prepare_for_submission(self, folder): if walltime_sec: walltime_min = int(max(1, walltime_sec / 60)) cmdline_params.append('-wtime') - cmdline_params.append('{}'.format(int(walltime_min))) + cmdline_params.append(f'{int(walltime_min)}') # user specific commandline_options for command in settings_dict.get('cmdline', []): diff --git a/aiida_fleur/calculation/fleurinputgen.py b/aiida_fleur/calculation/fleurinputgen.py index 8de750312..a632b0466 100644 --- a/aiida_fleur/calculation/fleurinputgen.py +++ b/aiida_fleur/calculation/fleurinputgen.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -47,7 +46,7 @@ class FleurinputgenCalculation(CalcJob): _settings_keys = [ 'additional_retrieve_list', 'remove_from_retrieve_list', 'cmdline', 'significant_figures_cell', - 'significant_figures_positions' + 'significant_figures_positions', 'profile' ] # TODO switch all these to init_internal_params? _OUTPUT_SUBFOLDER = './fleur_inp_out/' @@ -81,6 +80,8 @@ def define(cls, spec): spec.input('metadata.options.parser_name', valid_type=str, default='fleur.fleurinpgenparser') # declaration of outputs of the calclation + #TODO: Should this be renamed? FleurinpData inputs/outputs are called fleurinp everywhere + #else spec.output('fleurinpData', valid_type=FleurinpData, required=True) # exit codes @@ -98,6 +99,9 @@ def define(cls, spec): 'ERROR_FLEURINPDATA_INPUT_NOT_VALID', message=('During parsing: FleurinpData could not be initialized, see log. ')) spec.exit_code(309, 'ERROR_FLEURINPDATA_NOT_VALID', message='During parsing: FleurinpData failed validation.') + spec.exit_code(310, + 'ERROR_UNKNOWN_PROFILE', + message='The profile {profile} is not known to the used inpgen code') def prepare_for_submission(self, folder): """ @@ -147,6 +151,19 @@ def prepare_for_submission(self, folder): self.logger.info('settings dict key %s for Fleur calculation' 'not recognized, only %s are allowed.', key, str(self._settings_keys)) + #Check that if a inpgen profile is given no additional parameters are provided + #since this will overwrite the effects of the inpgen profile (For now we just issue a warning) + if 'profile' in settings_dict: + lapw_parameters_given = any('atom' in key for key in parameters_dict) + comp = parameters_dict.get('comp', {}) + lapw_parameters_given = lapw_parameters_given or \ + 'kmax' in comp or \ + 'gmax' in comp or \ + 'gmaxxc' in comp + if lapw_parameters_given: + self.logger.warning('Inpgen profile specified but atom/LAPW basis specific ' + 'parameters are provided. These will conflict/override each other') + ####################################### #### WRITE ALL CARDS IN INPUT FILE #### @@ -198,8 +215,12 @@ def prepare_for_submission(self, folder): if int(code_version) < 32: # run old inpgen cmdline_params = ['-explicit'] + codeinfo.stdin_name = self._INPUT_FILE_NAME else: - cmdline_params = ['-explicit', '-inc', '+all', '-f', '{}'.format(self._INPUT_FILE_NAME)] + cmdline_params = ['-explicit', '-inc', '+all', '-f', f'{self._INPUT_FILE_NAME}'] + + if 'profile' in settings_dict: + cmdline_params.extend(['-profile', settings_dict['profile']]) # user specific commandline_options for command in settings_dict.get('cmdline', []): @@ -207,10 +228,8 @@ def prepare_for_submission(self, folder): codeinfo.cmdline_params = (list(cmdline_params)) codeinfo.code_uuid = code.uuid - codeinfo.stdin_name = self._INPUT_FILE_NAME codeinfo.stdout_name = self._SHELLOUT_FILE_NAME # shell output will be piped in file codeinfo.stderr_name = self._ERROR_FILE_NAME # std error too - calcinfo.codes_info = [codeinfo] return calcinfo @@ -226,7 +245,7 @@ def _lowercase_dict(dic, dict_name): from collections import Counter if isinstance(dic, dict): - new_dict = dict((str(k).lower(), val) for k, val in dic.items()) + new_dict = {str(k).lower(): val for k, val in dic.items()} if len(new_dict) != len(dic): num_items = Counter(str(k).lower() for k in dic.keys()) double_keys = ','.join([k for k, val in num_items if val > 1]) @@ -251,6 +270,9 @@ def write_inpgen_file_aiida_struct(structure, file, input_params=None, settings= for site in structure.sites: atoms_dict_list.append(site.get_raw()) + if settings is None: + settings = {} + write_settings = {} if 'significant_figures_cell' in settings: write_settings['significant_figures_cell'] = settings.get('significant_figures_cell') diff --git a/aiida_fleur/cmdline/__init__.py b/aiida_fleur/cmdline/__init__.py index d3d5e22e5..7e9c48ac1 100755 --- a/aiida_fleur/cmdline/__init__.py +++ b/aiida_fleur/cmdline/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -59,7 +58,7 @@ def get_command(self, ctx, cmd_name): if matches: ctx.fail("'{cmd}' is not a aiida-fleur command.\n\n" 'The most similar commands are: \n' - '{matches}'.format(cmd=cmd_name, matches='\n'.join('\t{}'.format(m) for m in sorted(matches)))) + '{matches}'.format(cmd=cmd_name, matches='\n'.join(f'\t{m}' for m in sorted(matches)))) else: ctx.fail(f"'{cmd_name}' is not a aiida-fleur command.\n\nNo similar commands found.") diff --git a/aiida_fleur/cmdline/data/__init__.py b/aiida_fleur/cmdline/data/__init__.py index 6f44a8666..b54dc9a2f 100755 --- a/aiida_fleur/cmdline/data/__init__.py +++ b/aiida_fleur/cmdline/data/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/data/fleurinp.py b/aiida_fleur/cmdline/data/fleurinp.py index 4fcc3abe0..056a8d307 100755 --- a/aiida_fleur/cmdline/data/fleurinp.py +++ b/aiida_fleur/cmdline/data/fleurinp.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,7 +11,6 @@ """ Contains verdi commands for fleurinpdata """ -from __future__ import absolute_import import click from aiida.cmdline.commands.cmd_data.cmd_list import query, list_options from aiida.cmdline.params import arguments, options, types @@ -110,7 +108,7 @@ def list_fleurinp(raw, past_days, groups, all_users, strucinfo, uuid, ctime, ext echo.echo(tabulate(fleurinp_list_data, tablefmt='plain')) else: echo.echo(tabulate(fleurinp_list_data, headers='firstrow')) - echo.echo('\nTotal results: {}\n'.format(counter)) + echo.echo(f'\nTotal results: {counter}\n') @cmd_fleurinp.command('cat') diff --git a/aiida_fleur/cmdline/data/parameters.py b/aiida_fleur/cmdline/data/parameters.py index a79878c63..5bf30d734 100644 --- a/aiida_fleur/cmdline/data/parameters.py +++ b/aiida_fleur/cmdline/data/parameters.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/data/structure.py b/aiida_fleur/cmdline/data/structure.py index bded4de20..c7ee2883e 100755 --- a/aiida_fleur/cmdline/data/structure.py +++ b/aiida_fleur/cmdline/data/structure.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/launch/__init__.py b/aiida_fleur/cmdline/launch/__init__.py index c8e32e054..d5480e73e 100644 --- a/aiida_fleur/cmdline/launch/__init__.py +++ b/aiida_fleur/cmdline/launch/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/launch/launch.py b/aiida_fleur/cmdline/launch/launch.py index d21b0b006..4f22cce85 100755 --- a/aiida_fleur/cmdline/launch/launch.py +++ b/aiida_fleur/cmdline/launch/launch.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -15,9 +14,7 @@ # TODO: these launch commands should be put in separate files, if this one becomes to large.. import click -from ..util import options -from ..util.utils import launch_process -from ..util import defaults +from ..util import options, utils, defaults from aiida_fleur.tools.dict_util import clean_nones from aiida.orm import Code, load_node, Dict from aiida.plugins import WorkflowFactory @@ -71,7 +68,7 @@ def launch_inpgen(structure, inpgen, calc_parameters, settings, daemon, option_n inputs = clean_nones(inputs) builder = process_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('fleur') @@ -154,7 +151,7 @@ def launch_fleur(fleurinp, fleur, parent_folder, settings, daemon, max_num_machi builder = workchain_class.get_builder() builder.update(**inputs_base) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('scf') @@ -190,7 +187,7 @@ def launch_scf(structure, inpgen, calc_parameters, fleurinp, fleur, wf_parameter inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('relax') @@ -225,7 +222,7 @@ def launch_relax(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_p inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('eos') @@ -257,7 +254,7 @@ def launch_eos(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_par inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('banddos') @@ -283,7 +280,7 @@ def launch_banddos(fleurinp, fleur, wf_parameters, parent_folder, daemon, settin inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('init_cls') @@ -312,7 +309,7 @@ def launch_init_cls(structure, inpgen, calc_parameters, fleurinp, fleur, wf_para inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('corehole') @@ -341,7 +338,7 @@ def launch_corehole(structure, inpgen, calc_parameters, fleurinp, fleur, wf_para inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('mae') @@ -381,7 +378,7 @@ def launch_mae(structure, inpgen, calc_parameters, fleurinp, fleur, wf_parameter inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('create_magnetic') @@ -428,7 +425,7 @@ def launch_create_magnetic(inpgen, calc_parameters, fleur, wf_parameters, eos_pa inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('ssdisp') @@ -461,7 +458,7 @@ def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_ inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) @click.command('dmi') @@ -495,4 +492,4 @@ def launch_dmi(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_par inputs = clean_nones(inputs) builder = workchain_class.get_builder() builder.update(inputs) - launch_process(builder, daemon) + utils.launch_process(builder, daemon) diff --git a/aiida_fleur/cmdline/list/__init__.py b/aiida_fleur/cmdline/list/__init__.py index 318a115bb..6a3069efa 100755 --- a/aiida_fleur/cmdline/list/__init__.py +++ b/aiida_fleur/cmdline/list/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/util/__init__.py b/aiida_fleur/cmdline/util/__init__.py index 6e91f601d..71ba092a1 100755 --- a/aiida_fleur/cmdline/util/__init__.py +++ b/aiida_fleur/cmdline/util/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/util/defaults.py b/aiida_fleur/cmdline/util/defaults.py index 8982068ed..0f1ee143a 100644 --- a/aiida_fleur/cmdline/util/defaults.py +++ b/aiida_fleur/cmdline/util/defaults.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- """ Here we specify some defaults for cli commands """ diff --git a/aiida_fleur/cmdline/util/options.py b/aiida_fleur/cmdline/util/options.py index 0a8509393..8718d5f93 100755 --- a/aiida_fleur/cmdline/util/options.py +++ b/aiida_fleur/cmdline/util/options.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/util/types.py b/aiida_fleur/cmdline/util/types.py index a4eeff1f4..844429367 100644 --- a/aiida_fleur/cmdline/util/types.py +++ b/aiida_fleur/cmdline/util/types.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/util/utils.py b/aiida_fleur/cmdline/util/utils.py index 4b64fe013..a5ba5434b 100644 --- a/aiida_fleur/cmdline/util/utils.py +++ b/aiida_fleur/cmdline/util/utils.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- """ Module with utitlies for the CLI. @@ -19,23 +18,23 @@ def echo_process_results(node): outputs = node.get_outgoing(link_type=(LinkType.CREATE, LinkType.RETURN)).all() if node.is_finished and node.exit_message: - state = '{} [{}] `{}`'.format(node.process_state.value, node.exit_status, node.exit_message) + state = f'{node.process_state.value} [{node.exit_status}] `{node.exit_message}`' elif node.is_finished: - state = '{} [{}]'.format(node.process_state.value, node.exit_status) + state = f'{node.process_state.value} [{node.exit_status}]' else: state = node.process_state.value - click.echo('{}<{}> terminated with state: {}'.format(class_name, node.pk, state)) + click.echo(f'{class_name}<{node.pk}> terminated with state: {state}') if not outputs: - click.echo('{}<{}> registered no outputs'.format(class_name, node.pk)) + click.echo(f'{class_name}<{node.pk}> registered no outputs') return - click.echo('\n{link:25s} {node}'.format(link='Output link', node='Node pk and type')) - click.echo('{s}'.format(s='-' * 60)) + click.echo(f"\n{'Output link':25s} Node pk and type") + click.echo(f"{'-' * 60}") for triple in sorted(outputs, key=lambda triple: triple.link_label): - click.echo('{:25s} {}<{}> '.format(triple.link_label, triple.node.__class__.__name__, triple.node.pk)) + click.echo(f'{triple.link_label:25s} {triple.node.__class__.__name__}<{triple.node.pk}> ') def launch_process(process, daemon, **inputs): @@ -54,12 +53,12 @@ def launch_process(process, daemon, **inputs): elif issubclass(process, Process): process_name = process.__name__ else: - raise TypeError('invalid type for process: {}'.format(process)) + raise TypeError(f'invalid type for process: {process}') if daemon: node = launch.submit(process, **inputs) - click.echo('Submitted {}<{}> to the daemon'.format(process_name, node.pk)) + click.echo(f'Submitted {process_name}<{node.pk}> to the daemon') else: - click.echo('Running a {}...'.format(process_name)) + click.echo(f'Running a {process_name}...') _, node = launch.run_get_node(process, **inputs) echo_process_results(node) diff --git a/aiida_fleur/cmdline/visualization/__init__.py b/aiida_fleur/cmdline/visualization/__init__.py index 30654e4ca..45dbbcb41 100755 --- a/aiida_fleur/cmdline/visualization/__init__.py +++ b/aiida_fleur/cmdline/visualization/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/cmdline/workflows/__init__.py b/aiida_fleur/cmdline/workflows/__init__.py index e4e92b550..b52a1fa82 100755 --- a/aiida_fleur/cmdline/workflows/__init__.py +++ b/aiida_fleur/cmdline/workflows/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -61,11 +60,11 @@ def workchain_res(process, info, label, show, keys, fmt): try: result = {k: re_dict[k] for k in keys} except KeyError as exc: - echo.echo_critical("key '{}' was not found in the results dictionary".format(exc.args[0])) + echo.echo_critical(f"key '{exc.args[0]}' was not found in the results dictionary") else: result = re_dict if info: - echo.echo('# Info: {} {} dict:'.format(returned_dicts_info[i].link_label, returned_dicts_info[i].node)) + echo.echo(f'# Info: {returned_dicts_info[i].link_label} {returned_dicts_info[i].node} dict:') echo.echo_dictionary(result, fmt=fmt) @@ -103,11 +102,11 @@ def workchain_inputdict(process, info, label, show, keys, fmt): try: result = {k: re_dict[k] for k in keys} except KeyError as exc: - echo.echo_critical("key '{}' was not found in the results dictionary".format(exc.args[0])) + echo.echo_critical(f"key '{exc.args[0]}' was not found in the results dictionary") else: result = re_dict if info: - echo.echo('# Info: {} {} dict:'.format(returned_dicts_info[i].link_label, returned_dicts_info[i].node)) + echo.echo(f'# Info: {returned_dicts_info[i].link_label} {returned_dicts_info[i].node} dict:') if show: echo.echo_dictionary(result, fmt=fmt) diff --git a/aiida_fleur/common/constants.py b/aiida_fleur/common/constants.py index 26e135419..7a92b766a 100644 --- a/aiida_fleur/common/constants.py +++ b/aiida_fleur/common/constants.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/common/defaults.py b/aiida_fleur/common/defaults.py index 8726672f0..580c672d0 100644 --- a/aiida_fleur/common/defaults.py +++ b/aiida_fleur/common/defaults.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/common/exceptions.py b/aiida_fleur/common/exceptions.py deleted file mode 100644 index dc0121e2c..000000000 --- a/aiida_fleur/common/exceptions.py +++ /dev/null @@ -1,9 +0,0 @@ -# -*- coding: utf-8 -*- -"""Exceptions specific to `aiida-quantumespresso`.""" -from __future__ import absolute_import - -from aiida.common import AiidaException - - -class UnexpectedCalculationFailure(AiidaException): - """Raised when a calculation job has failed for an unexpected or unrecognized reason.""" diff --git a/aiida_fleur/common/mapping.py b/aiida_fleur/common/mapping.py index 59118a4b6..d797a0512 100644 --- a/aiida_fleur/common/mapping.py +++ b/aiida_fleur/common/mapping.py @@ -1,10 +1,7 @@ -# -*- coding: utf-8 -*- ''' This module collects helper methods which are commonly used for dictionaries. ''' -from __future__ import absolute_import from collections.abc import Mapping -import six from aiida.common.extendeddicts import AttributeDict from aiida.orm.nodes.data.dict import Dict @@ -30,7 +27,7 @@ def update_mapping(original, source): if isinstance(source, Dict): source = source.get_dict() - for key, value in six.iteritems(source): + for key, value in source.items(): if key in original and isinstance(value, (Dict, Mapping)) and isinstance(original[key], (Dict, Mapping)): original[key] = update_mapping(original[key], value) else: @@ -60,7 +57,7 @@ def prepare_process_inputs(process, inputs): except AttributeError as exc: raise ValueError('Process {} does not have a spec') from exc - for key, value in six.iteritems(inputs): + for key, value in inputs.items(): if key not in process_spec.inputs: continue diff --git a/aiida_fleur/common/node_generators.py b/aiida_fleur/common/node_generators.py index 60d8a5081..d7e45d924 100644 --- a/aiida_fleur/common/node_generators.py +++ b/aiida_fleur/common/node_generators.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/common/workchain/base/restart.py b/aiida_fleur/common/workchain/base/restart.py deleted file mode 100644 index 0114e4ddc..000000000 --- a/aiida_fleur/common/workchain/base/restart.py +++ /dev/null @@ -1,299 +0,0 @@ -# -*- coding: utf-8 -*- -# pylint: disable=inconsistent-return-statements,no-member,line-too-long -"""Base implementation of `WorkChain` class that implements a simple automated restart mechanism for calculations.""" -from __future__ import absolute_import - -from aiida import orm -from aiida.common import exceptions -from aiida.common.lang import override -from aiida.engine import ExitCode, CalcJob, WorkChain, ToContext, append_ -from aiida.plugins.entry_point import get_entry_point_names, load_entry_point - -from aiida_fleur.common.exceptions import UnexpectedCalculationFailure - - -class BaseRestartWorkChain(WorkChain): - """Base restart work chain - - This work chain serves as the starting point for more complex work chains that will be designed to run a calculation - that might need multiple restarts to come to a successful end. These restarts may be necessary because a single - calculation run is not sufficient to achieve a fully converged result, or certain errors maybe encountered which - are recoverable. - - This work chain implements the most basic functionality to achieve this goal. It will launch calculations, - restarting until it is completed successfully or the maximum number of iterations is reached. It can recover from - errors through error handlers that can be attached dynamically through the `register_error_handler` decorator. - - The idea is to sub class this work chain and leverage the generic error handling that is implemented in the few - outline methods. The minimally required outline would look something like the following:: - - cls.setup - while_(cls.should_run_calculation)( - cls.run_calculation, - cls.inspect_calculation, - ) - - Each of these methods can of course be overriden but they should be general enough to fit most calculation cycles. - The `run_calculation` method will take the inputs for the calculation process from the context under the key - `inputs`. The user should therefore make sure that before the `run_calculation` method is called, that the to be - used inputs are stored under `self.ctx.inputs`. One can update the inputs based on the results from a prior - calculation by calling an outline method just before the `run_calculation` step, for example:: - - cls.setup - while_(cls.should_run_calculation)( - cls.prepare_calculation, - cls.run_calculation, - cls.inspect_calculation, - ) - - Where in the `prepare_calculation` method, the inputs dictionary at `self.ctx.inputs` is updated before the next - calculation will be run with those inputs. - - The `_calculation_class` attribute should be set to the `CalcJob` class that should be run in the loop. - """ - _verbose = False - _calculation_class = None - _error_handler_entry_point = None - - def __init__(self, *args, **kwargs): - super().__init__(*args, **kwargs) - - if self._calculation_class is None or not issubclass(self._calculation_class, (CalcJob, WorkChain)): - raise ValueError('no valid CalcJob or WorkChain class defined for `_calculation_class` attribute') - - self._load_error_handlers() - - @override - def load_instance_state(self, saved_state, load_context): - super().load_instance_state(saved_state, load_context) - self._load_error_handlers() - - def _load_error_handlers(self): - """ - If an error handler entry point is defined, load them. - If the plugin cannot be loaded log it and pass - """ - if self._error_handler_entry_point is not None: - for entry_point_name in get_entry_point_names(self._error_handler_entry_point): - try: - load_entry_point(self._error_handler_entry_point, entry_point_name) - self.logger.info("loaded the '%s' entry point for the '%s' error handlers category", - entry_point_name, self._error_handler_entry_point) - except exceptions.EntryPointError as exception: - self.logger.warning("failed to load the '%s' entry point for the '%s' error handlers: %s", - entry_point_name, self._error_handler_entry_point, exception) - - @classmethod - def define(cls, spec): - # yapf: disable - super().define(spec) - spec.input('max_iterations', valid_type=orm.Int, default=lambda: orm.Int(3), - help='Maximum number of iterations the work chain will restart the calculation to finish successfully.') - spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False), - help='If `True`, work directories of all called calculation will be cleaned at the end of execution.') - spec.exit_code(101, 'ERROR_MAXIMUM_ITERATIONS_EXCEEDED', - message='The maximum number of iterations was exceeded.') - spec.exit_code(102, 'ERROR_SECOND_CONSECUTIVE_UNHANDLED_FAILURE', - message='The calculation failed for an unknown reason, twice in a row.') - - def setup(self): - """Initialize context variables that are used during the logical flow of the `BaseRestartWorkChain`.""" - self.ctx.calc_name = self._calculation_class.__name__ - self.ctx.unexpected_failure = False - self.ctx.restart_calc = None - self.ctx.is_finished = False - self.ctx.iteration = 0 - - def should_run_calculation(self): - """Return whether a new calculation should be run. - - This is the case as long as the last calculation has not finished successfully and the maximum number of - restarts has not yet been exceeded. - """ - return not self.ctx.is_finished and self.ctx.iteration < self.inputs.max_iterations.value - - def run_calculation(self): - """Run the next calculation, taking the input dictionary from the context at `self.ctx.inputs`.""" - from aiida_fleur.common.mapping import prepare_process_inputs - - self.ctx.iteration += 1 - - try: - unwrapped_inputs = self.ctx.inputs - except AttributeError as exc: - raise AttributeError('no calculation input dictionary was defined in `self.ctx.inputs`') from exc - - inputs = prepare_process_inputs(self._calculation_class, unwrapped_inputs) - calculation = self.submit(self._calculation_class, **inputs) - - self.report('launching {}<{}> iteration #{}'.format( - self.ctx.calc_name, calculation.pk, self.ctx.iteration)) - - return ToContext(calculations=append_(calculation)) - - def inspect_calculation(self): - """Analyse the results of the previous calculation and call the error handlers when necessary.""" - calculation = self.ctx.calculations[self.ctx.iteration - 1] - - # Done: successful completion of last calculation - if calculation.is_finished_ok: - - # Perform an optional sanity check. If it returns an `ExitCode` this means an unrecoverable situation was - # detected and the work chain should be aborted. If it returns `False`, the sanity check detected a problem - # but has handled the problem and we should restart the cycle. - result = self._handle_calculation_sanity_checks( # pylint: disable=assignment-from-no-return - calculation) - - if isinstance(result, ExitCode): - # No need to reset the `unexpected_failure` because the work chain will terminate due to the exit code - self.report('{}<{}> finished successfully, but sanity check detected unrecoverable problem'.format( - self.ctx.calc_name, calculation.pk)) - return result - - if result is False: - # Reset the `unexpected_failure` since we are restarting the calculation loop - self.ctx.unexpected_failure = False - self.report('{}<{}> finished successfully, but sanity check failed, restarting'.format( - self.ctx.calc_name, calculation.pk)) - return - - self.report('{}<{}> completed successfully'.format(self.ctx.calc_name, calculation.pk)) - self.ctx.restart_calc = calculation - self.ctx.is_finished = True - return - - # Abort: exceeded maximum number of retries - if self.ctx.iteration >= self.inputs.max_iterations.value: - self.report('reached the maximumm number of iterations {}: last ran {}<{}>'.format( - self.inputs.max_iterations.value, self.ctx.calc_name, calculation.pk)) - return self.exit_codes.ERROR_MAXIMUM_ITERATIONS_EXCEEDED - - # Unexpected: calculation was killed or an exception occurred, trigger unexpected failure handling - if calculation.is_excepted or calculation.is_killed: - return self._handle_unexpected_failure(calculation) - - # Failed: here the calculation is `Finished` but has a non-zero exit status, initiate the error handling - try: - exit_code = self._handle_calculation_failure(calculation) - except UnexpectedCalculationFailure as exception: - exit_code = self._handle_unexpected_failure(calculation, exception) - - return exit_code - - def results(self): - """Attach the outputs specified in the output specification from the last completed calculation.""" - self.report('work chain completed after {} iterations'.format(self.ctx.iteration)) - - for name, port in self.spec().outputs.items(): - - try: - node = self.ctx.restart_calc.get_outgoing(link_label_filter=name).one().node - except ValueError: - if port.required: - self.report("required output '{}' was not an output of {}<{}>".format( - name, self.ctx.calc_name, self.ctx.restart_calc.pk)) - else: - self.out(name, node) - if self._verbose: - self.report("attaching the node {}<{}> as '{}'".format( - node.__class__.__name__, node.pk, name)) - - def on_terminated(self): - """Clean the working directories of all child calculations if `clean_workdir=True` in the inputs.""" - super().on_terminated() - - if self.inputs.clean_workdir.value is False: - self.report('remote folders will not be cleaned') - return - - cleaned_calcs = [] - - for called_descendant in self.node.called_descendants: - if isinstance(called_descendant, orm.CalcJobNode): - try: - called_descendant.outputs.remote_folder._clean() # pylint: disable=protected-access - cleaned_calcs.append(str(called_descendant.pk)) - except (IOError, OSError, KeyError): - pass - - if cleaned_calcs: - self.report('cleaned remote folders of calculations: {}'.format(' '.join(cleaned_calcs))) - - def _handle_calculation_sanity_checks(self, calculation): - """Perform a sanity check of a calculation that finished ok. - - Calculations that were marked as successful by the parser may still have produced outputs that do not make sense - but were not detected by the code and so were not highlighted as warnings or errors. The consistency of the - outputs can be checked here. If an unrecoverable problem is found, the function should return the appropriate - exit code to abort the work chain. If the probem can be fixed with a restart calculation, this function should - adapt the inputs as an error handler would and return `False`. This will signal to the work chain that a new - calculation should be started. If `None` is returned, the work chain assumes that the outputs produced by the - calculation are good and nothing will be done. - - :param calculation: the calculation whose outputs should be checked for consistency - :return: `ExitCode` if the work chain is to be aborted, `False` if a new calculation should be launched - """ - - def _handle_calculation_failure(self, calculation): - """Call the attached error handlers if any to attempt to correct the cause of the calculation failure. - The registered error handlers will be called in order based on their priority until a handler returns a report - that instructs to break. If the last executed error handler defines an exit code, that will be returned to - instruct the work chain to abort. Otherwise the work chain will continue the cycle. - :param calculation: the calculation that finished with a non-zero exit status - :return: `ExitCode` if the work chain is to be aborted - :raises `UnexpectedCalculationFailure`: if no error handlers were registered or no errors were handled. - """ - is_handled = False - handler_report = None - - if not hasattr(self, '_error_handlers') or not self._error_handlers: - raise UnexpectedCalculationFailure('no calculation error handlers were registered') - - # Sort the handlers with a priority defined, based on their priority in reverse order - handlers = [handler for handler in self._error_handlers if handler.priority] - handlers = sorted(handlers, key=lambda x: x.priority, reverse=True) - - for handler in handlers: - - handler_report = handler.method(self, calculation) - - # If at least one error is handled, we consider the calculation failure handled. - if handler_report and handler_report.is_handled: - self.ctx.unexpected_failure = False - is_handled = True - - # After certain error handlers, we may want to skip all other error handling - if handler_report and handler_report.do_break: - break - - # If none of the executed error handlers reported that they handled an error, the failure reason is unknown - if not is_handled: - raise UnexpectedCalculationFailure('calculation failure was not handled') - - # The last called error handler may not necessarily have returned a handler report - if handler_report: - return handler_report.exit_code - - return - - def _handle_unexpected_failure(self, calculation, exception=None): - """Handle an unexpected failure. - - This occurs when a calculation excepted, was killed or finished with a non-zero exit status but no errors were - handled. If this is the second consecutive unexpected failure the work chain is aborted. - - :param calculation: the calculation that failed in an unexpected way - :param exception: optional exception or error message to log to the report - :return: `ExitCode` if this is the second consecutive unexpected failure - """ - if exception: - self.report('{}'.format(exception)) - - if self.ctx.unexpected_failure: - self.report('failure of {}<{}> could not be handled for the second consecutive time'.format( - self.ctx.calc_name, calculation.pk)) - return self.exit_codes.ERROR_SECOND_CONSECUTIVE_UNHANDLED_FAILURE - - self.ctx.unexpected_failure = True - self.report('failure of {}<{}> could not be handled, restarting once more'.format( - self.ctx.calc_name, calculation.pk)) diff --git a/aiida_fleur/common/workchain/utils.py b/aiida_fleur/common/workchain/utils.py deleted file mode 100644 index b8a013711..000000000 --- a/aiida_fleur/common/workchain/utils.py +++ /dev/null @@ -1,85 +0,0 @@ -# -*- coding: utf-8 -*- -"""Utilities for `WorkChain` implementations.""" -from __future__ import absolute_import - -from collections import namedtuple -from functools import wraps - -from aiida.engine import ExitCode - -ErrorHandler = namedtuple('ErrorHandler', 'priority method') -""" -A namedtuple to define an error handler for a :class:`~aiida.engine.processes.workchains.workchain.WorkChain`. - -The priority determines in which order the error handling methods are executed, with -the higher priority being executed first. The method defines an unbound WorkChain method -that takes an instance of a :class:`~aiida.orm.nodes.process.calculations.calcjob.CalcJobNode` -as its sole argument. If the condition of the error handler is met, it should return an :class:`.ErrorHandlerReport`. - -:param priority: integer denoting the error handlers priority -:param method: the workchain class method -""" - -ErrorHandlerReport = namedtuple('ErrorHandlerReport', 'is_handled do_break exit_code') -ErrorHandlerReport.__new__.__defaults__ = (False, False, ExitCode()) -""" -A namedtuple to define an error handler report for a :class:`~aiida.engine.processes.workchains.workchain.WorkChain`. - -This namedtuple should be returned by an error handling method of a workchain instance if -the condition of the error handling was met by the failure mode of the calculation. -If the error was appriopriately handled, the 'is_handled' field should be set to `True`, -and `False` otherwise. If no further error handling should be performed after this method -the 'do_break' field should be set to `True` - -:param is_handled: boolean, set to `True` when an error was handled, default is `False` -:param do_break: boolean, set to `True` if no further error handling should be performed, default is `False` -:param exit_code: an instance of the :class:`~aiida.engine.processes.exit_code.ExitCode` tuple -""" - - -def register_error_handler(cls, priority): - """ - Decorator that will turn any function in an error handler for workchain that inherits from - the :class:`.BaseRestartWorkChain`. The function expects two arguments, a workchain class and a priortity. - The decorator will add the function as a class method to the workchain class and add an :class:`.ErrorHandler` - tuple to the :attr:`.BaseRestartWorkChain._error_handlers` attribute of the workchain. During failed calculation - handling the :meth:`.inspect_calculation` outline method will call the `_handle_calculation_failure` which will loop - over all error handler in the :attr:`.BaseRestartWorkChain._error_handlers`, sorted with respect to the priority in - reverse. If the workchain class defines a :attr:`.BaseRestartWorkChain._verbose` attribute and is set to `True`, a - report message will be fired when the error handler is executed. - - Requirements on the function signature of error handling functions. The function to which the - decorator is applied needs to take two arguments: - - * `self`: This is the instance of the workchain itself - * `calculation`: This is the calculation that failed and needs to be investigated - - The function body should usually consist of a single conditional that checks the calculation if - the error that it is designed to handle is applicable. Although not required, it is advised that - the function return an :class:`.ErrorHandlerReport` tuple when its conditional was met. If an error was handled - it should set `is_handled` to `True`. If no other error handlers should be considered set `do_break` to `True`. - - :param cls: the workchain class to register the error handler with - :param priority: an integer that defines the order in which registered handlers will be called - during the handling of a failed calculation. Higher priorities will be handled first - """ - - def error_handler_decorator(handler): - """Decorator to dynamically register an error handler to a `WorkChain` class.""" - - @wraps(handler) - def error_handler(self, calculation): - """Wrapped error handler to add a log to the report if the handler is called and verbosity is turned on.""" - if hasattr(cls, '_verbose') and cls._verbose: # pylint: disable=protected-access - self.report('({}){}'.format(priority, handler.__name__)) - return handler(self, calculation) - - setattr(cls, handler.__name__, error_handler) - - if not hasattr(cls, '_error_handlers'): - cls._error_handlers = [] # pylint: disable=protected-access - cls._error_handlers.append(ErrorHandler(priority, error_handler)) # pylint: disable=protected-access - - return error_handler - - return error_handler_decorator diff --git a/aiida_fleur/data/__init__.py b/aiida_fleur/data/__init__.py index 026bb6106..5f6811ff0 100644 --- a/aiida_fleur/data/__init__.py +++ b/aiida_fleur/data/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/data/fleurinp.py b/aiida_fleur/data/fleurinp.py index b7801f9a3..0f0f1ac24 100644 --- a/aiida_fleur/data/fleurinp.py +++ b/aiida_fleur/data/fleurinp.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -19,18 +18,15 @@ # TODO: 2D cell get kpoints and get structure also be carefull with tria = T!!! # TODO : maybe save when get_structure or get_kpoints was executed on fleurinp, # because otherwise return this node instead of creating a new one! -# TODO: get rid of duplicate code for parsing the inp.xml to an etree -from __future__ import absolute_import -from __future__ import print_function import os import io import re -import six + from lxml import etree import warnings -from aiida.orm import Data, Node, load_node, CalcJobNode +from aiida.orm import Data, Node, load_node, CalcJobNode, Bool from aiida.common.exceptions import InputValidationError, ValidationError from aiida.engine.processes.functions import calcfunction as cf @@ -87,14 +83,14 @@ class FleurinpData(Data): It stores the files in the repository and stores the input parameters of the ``inp.xml`` file of FLEUR in the database as a python dictionary (as internal attributes). - When an ``inp.xml`` (name important!) file is added to files, FleurinpData searches - for a corresponding xml schema file in the PYTHONPATH environment variable. - Therefore, it is recommend to have the plug-in source code directory in the python environment. - If no corresponding schema file is found an error is raised. + When an ``inp.xml`` (name important!) file is added to files, parsed into a XML tree + and validated against the XML schema file for the given file version. These XML schemas + are provided by the `masci-tools` library + FleurinpData also provides the user with - methods to extract AiiDA StructureData and - KpointsData nodes. + methods to extract AiiDA StructureData, KpointsData nodes + and Dict nodes with LAPW parameters. Remember that most attributes of AiiDA nodes can not be changed after they have been stored in the database! Therefore, you have to use the FleurinpModifier class and its @@ -102,18 +98,8 @@ class FleurinpData(Data): FleurinpData that way and start a new calculation from it. """ - # search in current folder and search in aiida source code - # we want to search in the Aiida source directory, get it from python path, - # maybe better from somewhere else. - # TODO: don not walk the whole python path, test if dir below is aiida? - # needs to be improved, schema file is often after new installation not found... - # installation with pip should always lead to a schema file in the python path, or even specific place - __version__ = '0.5.0' - # ignore machine dependent attributes in hash - _hash_ignored_attributes = [] #'_schema_file_path', '_search_paths'] - def __init__(self, **kwargs): """ Initialize a FleurinpData object set the files given @@ -265,7 +251,7 @@ def _add_path(self, file1, dst_filename=None, node=None): with node.open(file1, mode='rb') as file2: file1 = io.BytesIO(file2.read()) - elif isinstance(file1, six.string_types): + elif isinstance(file1, str): is_filelike = False if not os.path.isabs(file1): @@ -273,7 +259,7 @@ def _add_path(self, file1, dst_filename=None, node=None): #raise ValueError("Pass an absolute path for file1: {}".format(file1)) if not os.path.isfile(file1): - raise ValueError('file1 must exist and must be a single file: {}'.format(file1)) + raise ValueError(f'file1 must exist and must be a single file: {file1}') if dst_filename is None: final_filename = os.path.split(file1)[1] @@ -411,37 +397,38 @@ def _include_files(self, xmltree): Tries to insert all .xml, which are not inp.xml file into the etree since they are not naturally available for the parser (open vs self.open) - Creates a NamedTemporaryFile for each one and replaces the name in the etree_string - Then it is reparsed into a ElementTree and teh xi:include tags are executed + Creates a NamedTemporaryFile for each one with their content + and replaces the name in the `href` attributes of the `xi:include` tags. + Then these are expanded with `xmltree.xinclude()` """ - from masci_tools.util.xml.common_functions import clear_xml + from masci_tools.util.xml.common_functions import clear_xml, eval_xpath import tempfile - xmltree_string = etree.tostring(xmltree) - temp_files = [] for file in self.files: - if file.endswith('.xml') and file != 'inp.xml': - - #Get file content from node - include_content = '' - with self.open(path=file, mode='r') as include_file: - include_content = include_file.read() - - #Write content into temporary file - with tempfile.NamedTemporaryFile(mode='w', delete=False) as fo: - fo.write(include_content) - temp_files.append(fo.name) - #If the include tag for the given file is not present nothing is replaced - xmltree_string = xmltree_string.replace(bytes(file, 'utf-8'), bytes(fo.name, 'utf-8')) - - #Regenerate the tree with tempfile names - xmltree_with_includes = etree.fromstring(xmltree_string).getroottree() + #Check if the filename appears in a xi:include tag + nodes = eval_xpath(xmltree, + '//xi:include[@href=$filename]', + namespaces={'xi': 'http://www.w3.org/2001/XInclude'}, + filename=file, + list_return=True) + if not nodes: + continue + + #Get file content from node + include_content = self.get_content(file) + + #Write content into temporary file + with tempfile.NamedTemporaryFile(mode='w', delete=False) as fo: + fo.write(include_content) + temp_files.append(fo.name) + for node in nodes: + node.set('href', fo.name) #Performs the inclusions and remove comments - cleared_tree, included_tags = clear_xml(xmltree_with_includes) + cleared_tree, included_tags = clear_xml(xmltree) - #Remove temporary files + #Remove created temporary files for file in temp_files: os.remove(file) @@ -508,7 +495,7 @@ def get_nkpts(self): return get_nkpts(xmltree, schema_dict) - def get_structuredata_ncf(self): + def get_structuredata_ncf(self, normalize_kind_name=True): """ This routine returns an AiiDA Structure Data type produced from the ``inp.xml`` file. not a calcfunction @@ -521,7 +508,10 @@ def get_structuredata_ncf(self): xmltree, schema_dict = self.load_inpxml() - atoms, cell, pbc = get_structure_data(xmltree, schema_dict, site_namedtuple=True) + atoms, cell, pbc = get_structure_data(xmltree, + schema_dict, + site_namedtuple=True, + normalize_kind_name=normalize_kind_name) struc = StructureData(cell=cell, pbc=pbc) @@ -535,7 +525,7 @@ def get_structuredata_ncf(self): return struc @cf - def get_structuredata(self): + def get_structuredata(self, normalize_kind_name=None): """ This routine return an AiiDA Structure Data type produced from the ``inp.xml`` file. If this was done before, it returns the existing structure data node. @@ -544,7 +534,9 @@ def get_structuredata(self): :param fleurinp: a FleurinpData instance to be parsed into a StructureData :returns: StructureData node """ - return self.get_structuredata_ncf() + if normalize_kind_name is None: + normalize_kind_name = Bool(True) + return self.get_structuredata_ncf(normalize_kind_name=normalize_kind_name) def get_kpointsdata_ncf(self, name=None, index=None, only_used=False): """ @@ -587,8 +579,14 @@ def get_kpointsdata_ncf(self, name=None, index=None, only_used=False): kps.pbc = pbc kps.set_kpoints(kpoints_set, cartesian=False, weights=weights_set) #kpoints_data.add_link_from(self, label='fleurinp.kpts', link_type=LinkType.CREATE) - kps.label = 'fleurinp.kpts' - kpoints_data[label] = kps + pattern = re.compile(r'\W', re.UNICODE) + kpoint_identifier = re.sub(pattern, '', label.replace('-', '_')) + if kpoint_identifier != label.replace('-', '_'): + warnings.warn( + f'Normed the name of the kpoint set {label} to {kpoint_identifier}' + ' to be able to use it as a link label', UserWarning) + kps.label = f'fleurinp.kpts.{kpoint_identifier}' + kpoints_data[kpoint_identifier] = kps else: kpoints_data = KpointsData() kpoints_data.set_cell(cell) diff --git a/aiida_fleur/data/fleurinpmodifier.py b/aiida_fleur/data/fleurinpmodifier.py index 52e91bd96..8836e4a54 100644 --- a/aiida_fleur/data/fleurinpmodifier.py +++ b/aiida_fleur/data/fleurinpmodifier.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- # pylint: disable=inconsistent-return-statements,protected-access,missing-docstring ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # @@ -97,12 +96,15 @@ def get_avail_actions(self): return {**outside_actions_fleurxml, **outside_actions_fleurinp} - def set_kpointsdata(self, kpointsdata_uuid, name=None, switch=False): + def set_kpointsdata(self, kpointsdata_uuid, name=None, switch=False, kpoint_type='path'): """ Appends a :py:func:`~aiida_fleur.tools.xml_aiida_modifiers.set_kpointsdata_f()` to the list of tasks that will be done on the FleurinpData. - :param kpointsdata_uuid: an :class:`aiida.orm.KpointsData` or node uuid, since the node is self cannot be be serialized in tasks. + :param kpointsdata_uuid: node identifier or :class:`~aiida.orm.KpointsData` node to be written into ``inp.xml`` + :param name: str name to give the newly entered kpoint list (only MaX5 or later) + :param switch: bool if True the entered kpoint list will be used directly (only Max5 or later) + :param kpoint_type: str of the type of kpoint list given (mesh, path, etc.) only Max5 or later """ from aiida.orm import KpointsData, load_node @@ -115,10 +117,13 @@ def set_kpointsdata(self, kpointsdata_uuid, name=None, switch=False): self._other_nodes[node_label] = load_node(kpointsdata_uuid) self._tasks.append( - ModifierTask('set_kpointsdata', args=(kpointsdata_uuid,), kwargs={ - 'name': name, - 'switch': switch - })) + ModifierTask('set_kpointsdata', + args=(kpointsdata_uuid,), + kwargs={ + 'name': name, + 'switch': switch, + 'kpoint_type': kpoint_type + })) #Modification functions that were renamed in masci-tools @@ -138,15 +143,15 @@ def shift_value_species_label(self, *args, **kwargs): """ if 'label' in kwargs: - warnings.warn('The argument label is deprecated.' "Use 'atom_label' instead", DeprecationWarning) + warnings.warn("The argument label is deprecated. Use 'atom_label' instead", DeprecationWarning) kwargs['atom_label'] = kwargs.pop('label') if 'att_name' in kwargs: - warnings.warn('The argument att_name is deprecated.' "Use 'attributename' instead", DeprecationWarning) + warnings.warn("The argument att_name is deprecated. Use 'attributename' instead", DeprecationWarning) kwargs['attributename'] = kwargs.pop('att_name') if 'value' in kwargs: - warnings.warn('The argument value is deprecated.' "Use 'value_given' instead", DeprecationWarning) + warnings.warn("The argument value is deprecated. Use 'value_given' instead", DeprecationWarning) kwargs['value_given'] = kwargs.pop('value') super().shift_value_species_label(*args, **kwargs) @@ -161,7 +166,7 @@ def set_species_label(self, *args, **kwargs): """ if 'at_label' in kwargs: - warnings.warn('The argument at_label is deprecated.' "Use 'atom_label' instead", DeprecationWarning) + warnings.warn("The argument at_label is deprecated. Use 'atom_label' instead", DeprecationWarning) kwargs['atom_label'] = kwargs.pop('at_label') super().set_species_label(*args, **kwargs) @@ -549,7 +554,7 @@ def set_nmmpmat(self, *args, **kwargs): """ if 'occStates' in kwargs: - warnings.warn('The argument occStates is deprecated.' "Use 'state_occupations' instead", DeprecationWarning) + warnings.warn("The argument occStates is deprecated. Use 'state_occupations' instead", DeprecationWarning) kwargs['state_occupations'] = kwargs.pop('occStates') super().set_nmmpmat(*args, **kwargs) @@ -564,13 +569,12 @@ def set_file(self, filename, dst_filename=None, node=None): to store it :param node: a :class:`~aiida.orm.FolderData` node containing the file """ - from aiida.orm import FolderData, load_node + from aiida.orm import load_node, Data node_uuid = None if node is not None: - if isinstance(node, FolderData): + if isinstance(node, Data): node_uuid = node.uuid - num_nodes = sum('folder' in label for label in self._other_nodes) + 1 node_label = f'folder_{num_nodes}' # Be more careful? Needs to be stored, otherwise we cannot load it @@ -700,7 +704,7 @@ def modify_fleurinpdata(original, modifications, **kwargs): # save inp.xml # store new fleurinp (copy) import tempfile - from masci_tools.util.xml.common_functions import reverse_xinclude + from masci_tools.util.schema_dict_util import reverse_xinclude new_fleurinp = original.clone() diff --git a/aiida_fleur/parsers/__init__.py b/aiida_fleur/parsers/__init__.py index dd1e174dc..cf28acb12 100644 --- a/aiida_fleur/parsers/__init__.py +++ b/aiida_fleur/parsers/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -13,7 +12,6 @@ FLEUR plug-in ''' -from __future__ import absolute_import from aiida.common.exceptions import OutputParsingError diff --git a/aiida_fleur/parsers/fleur.py b/aiida_fleur/parsers/fleur.py index 732d1b6be..5b622eae1 100644 --- a/aiida_fleur/parsers/fleur.py +++ b/aiida_fleur/parsers/fleur.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -16,20 +15,17 @@ Please implement file parsing routines that they can be executed from outside the parser. Makes testing and portability easier. """ -# TODO: move methods to utils, xml or other # TODO: warnings -from __future__ import absolute_import -import os import re import json from lxml import etree from aiida.parsers import Parser -from aiida.orm import Dict, BandsData +from aiida.orm import Dict from aiida.common.exceptions import NotExistent from masci_tools.io.parsers.fleur import outxml_parser -from masci_tools.io.parsers.fleur.fleur_schema import InputSchemaDict +from masci_tools.io.parsers.fleur_schema import InputSchemaDict class FleurParser(Parser): @@ -80,13 +76,8 @@ def parse(self, **kwargs): should_retrieve = calc.get_attribute('retrieve_list') has_xml_outfile = False - has_dos_file = False - has_bands_file = False has_relax_file = False - dos_file = None - band_file = None - ######### Check presence of files ###### # select the folder object @@ -99,20 +90,20 @@ def parse(self, **kwargs): # check what is inside the folder list_of_files = output_folder.list_object_names() - self.logger.info('file list {}'.format(list_of_files)) + self.logger.info(f'File list: {list_of_files}') # has output xml file, otherwise error if FleurCalculation._OUTXML_FILE_NAME not in list_of_files: - self.logger.error("XML out not found '{}'".format(FleurCalculation._OUTXML_FILE_NAME)) - return self.exit_codes.ERROR_NO_OUTXML + self.logger.error(f"XML out not found '{FleurCalculation._OUTXML_FILE_NAME}'") + has_xml_outfile = False #Return after the error lines were processed else: has_xml_outfile = True # check if all files expected are there for the calculation for file in should_retrieve: if file not in list_of_files: - self.logger.warning("'{}' file not found in retrived folder, it" - ' was probably not created by fleur'.format(file)) + self.logger.warning( + f"Expected file '{file}' not found in retrieved folder, it was probably not created by fleur") # check if something was written to the error file if FleurCalculation._ERROR_FILE_NAME in list_of_files: @@ -121,46 +112,52 @@ def parse(self, **kwargs): try: with output_folder.open(errorfile, 'r') as efile: error_file_lines = efile.read() # Note: read(), not readlines() - except IOError: - self.logger.error('Failed to open error file: {}.'.format(errorfile)) + except OSError: + self.logger.error(f'Failed to open error file: {errorfile}.') return self.exit_codes.ERROR_OPENING_OUTPUTS if error_file_lines: - if isinstance(error_file_lines, type(b'')): + if isinstance(error_file_lines, bytes): error_file_lines = error_file_lines.replace(b'\x00', b' ') else: error_file_lines = error_file_lines.replace('\x00', ' ') if 'Run finished successfully' not in error_file_lines: self.logger.warning('The following was written into std error and piped to {}' ' : \n {}'.format(errorfile, error_file_lines)) - self.logger.error('FLEUR calculation did not finish' ' successfully.') + self.logger.error('FLEUR calculation did not finish successfully.') # here we estimate how much memory was available and consumed mpiprocs = self.node.get_attribute('resources').get('num_mpiprocs_per_machine', 1) kb_used = 0.0 - with output_folder.open(FleurCalculation._OUTXML_FILE_NAME, - 'r') as out_file: # lazy out.xml parsing - outlines = out_file.read() - try: - line_avail = re.findall(r' 0: keys = list(replacements.keys()) - if max((abs(int(x)) for x in keys)) >= len(layer_occupancies): + if max(abs(int(x)) for x in keys) >= len(layer_occupancies): raise ValueError('"replacements" has to contain numbers less than number of layers:' ' {}'.format(len(layer_occupancies))) else: @@ -1243,7 +1242,8 @@ def magnetic_slab_from_relaxed(relaxed_structure, orig_structure, total_number_layers, num_relaxed_layers, - z_coordinate_window=3): + z_coordinate_window=3, + shift=(0, 0)): """ Transforms a structure that was used for interlayer distance relaxation to a structure that can be further used for magnetic calculations. @@ -1318,7 +1318,10 @@ def magnetic_slab_from_relaxed(relaxed_structure, if done_layers < num_relaxed_layers: layer = get_layers(sorted_struc, z_coordinate_window=z_coordinate_window)[0] for atom in layer[done_layers]: - a = Site(kind_name=atom[1], position=atom[0]) + orig_pos = atom[0] + pos_x = atom[0][0] + shift[0] * magn_structure.cell[0][0] + shift[1] * magn_structure.cell[1][0] + pos_y = atom[0][1] + shift[0] * magn_structure.cell[0][1] + shift[1] * magn_structure.cell[1][1] + a = Site(kind_name=atom[1], position=(pos_x, pos_y, atom[0][2])) magn_structure.append_site(a) done_layers = done_layers + 1 elif done_layers < total_number_layers: @@ -1623,7 +1626,7 @@ def suggest_distance_to_previous(num_layer): prev_distance = prev_distance * last_layer_factor # last layer should be closer layer_copy = deepcopy(layer) - prev_layer_z = max([x.position[2] for x in rebuilt_structure.sites]) + prev_layer_z = max(x.position[2] for x in rebuilt_structure.sites) for atom in layer_copy: atom[0][2] = prev_layer_z + prev_distance # minus because I build from bottom (inverse) @@ -1788,11 +1791,114 @@ def request_average_bond_length(first_bin, second_bin, user_api_key, ignore_seco distance = distance / partition_function bond_data[sym1][sym2] = distance bond_data[sym2][sym1] = distance - print('Request completed for {} {} pair'.format(sym1, sym2)) + print(f'Request completed for {sym1} {sym2} pair') return Dict(dict=bond_data) +@cf +def replace_element(inp_structure, replace_dict, replace_all=None): + """ + Replaces the given element with the element_replacement, but keeps the structure the same. + If there are more than one site they are either all replaced or a list with one replacement + at a time is returned. + Keeps the provenance in the database. + + :param inp_structure: a StructureData node (pk, or uuid) + :param replace_dict: Dict of elements to replace. Replacement is done according to the symbols + :param replace_all: bool determines wether to replace all occurrences of the element at once + Otherwise a list, with one occurence replaced at a time + + :return: Dict with new StructureData nodes with replaced elements, + which is/are linked to input Structure + and None if inp_structure was not a StructureData + + Example usage: + This example replaces all Neodymium atoms with Yttrium + replace_element(structure,Dict(dict={'Nd':'Y'}),replace_all=Bool(True)) + """ + + return replace_elementf(inp_structure, replace_dict, replace_all) + + +def replace_elementf(inp_structure, replace_dict, replace_all): + """ + Replaces the site according to replace_dict (symbols), but keeps the structure the same. + If there are more than one site they are either all replaced or a list with one replacement + at a time is returned. + DOES NOT keep the provenance in the database. + + :param inp_structure: a StructureData node (pk, or uuid) + :param replace_dict: Dict of elements to replace. Replacement is done according to the symbols + :param replace_all: bool determines wether to replace all occurrences of the element at once + Otherwise a list, with one occurence replaced at a time + + :return: New StructureData node or list of new StructureData nodes with replaced elements, + which is/are linked to input Structure + and None if inp_structure was not a StructureData + """ + + if replace_all is None: + replace_all = Bool(True) + + # test if structure: + structure = is_structure(inp_structure) + if not structure: + # TODO: log something + return None + + StructureData = DataFactory('structure') + + replace_dict = replace_dict.get_dict() + + new_structures = {} + + ase_struc = structure.get_ase() + if replace_all: + for replace_symbol, new_symbol in replace_dict.items(): + ase_struc.symbols[ase_struc.symbols == replace_symbol] = new_symbol + new_structures['replaced_all'] = StructureData(ase=ase_struc) + else: + for replace_symbol, new_symbol in replace_dict.items(): + for index, symbol in enumerate(ase_struc.symbols): + if symbol == replace_symbol: + struc = ase_struc.copy() + struc.symbols[index] = new_symbol + label = f'replaced_{replace_symbol}_{new_symbol}_site_{index}' + new_structures[label] = StructureData(ase=struc) + + for name, structure in new_structures.items(): + structure.label = name + structure.description = f"Structure with {'all' if 'all' in name else ''} {replace_symbol} atoms replaced with {new_symbol}" + + return new_structures + + +def mark_atoms(structure, condition, kind_id='99999'): + ''' + Marks atom where sites fullfill the given condition with a given id + The resulting kind name for these atoms is element-kind_id + + condition is a callable taking the site and kind as arguments + ''' + from aiida.orm import StructureData + + new_structure = StructureData(cell=structure.cell) + new_structure.pbc = structure.pbc + + for site in structure.sites: + kind = structure.get_kind(site.kind_name) + element = kind.symbols[0] + if condition(site, kind): + new_structure.append_atom(position=site.position, symbols=element, name=f'{element}-{kind_id}') + else: + if site.kind_name not in {kind.name for kind in new_structure.kinds}: + new_structure.append_kind(kind) + new_structure.append_site(site) + + return new_structure + + def simplify_kind_name(kind_name): ''' Simplifies the kind name string. Example: "W-1" -> "W", "Iron (Fe)" -> "Fe" @@ -1913,7 +2019,7 @@ def spin_up(atom): directions=directions, host_symbol=host_symbol, latticeconstant=latticeconstant, - size=(1, 1, 1), + size=(1, 1, size_z), replacements=replacements, decimals=decimals, pop_last_layers=pop_last_layers) @@ -2088,7 +2194,8 @@ def spin_up(atom): output_layers = get_layers(output_structure)[0] if len(init_layers) != len(output_layers): - raise ValueError('input and output structure have different number of layers') + raise ValueError('input and output structure have different number of layers {} {}'.format( + len(init_layers), len(output_layers))) for i, layer in enumerate(get_layers(output_structure)[0]): for atom in layer: @@ -2106,6 +2213,34 @@ def spin_up(atom): return rebuilt_structure, substrate +def get_atomtype_site_symmetry(struc): + """ + Get the local site symmetry symbols for each atomtype + + Uses pymatgen SpaceGroupAnalyzer + + :param struc: StructureData to analyse + + :returns: list of the site symmetry symbols for each atomtype + (In the order they appear in the StructureData) + """ + from pymatgen.symmetry.analyzer import SpacegroupAnalyzer + from more_itertools import unique_everseen + + pym_struc = struc.get_pymatgen() + + symmetry_analyzer = SpacegroupAnalyzer(pym_struc) + sym_data = symmetry_analyzer.get_symmetry_dataset() + + site_symmetries = sym_data['site_symmetry_symbols'] + equivalent_atoms = sym_data['equivalent_atoms'] + + #Get the representative atom for each atomtype + representative_atoms = unique_everseen(equivalent_atoms) + + return [site_symmetries[repr_atom] for repr_atom in representative_atoms] + + ''' def estimate_mt_radii(structure, stepsize=0.05): """ diff --git a/aiida_fleur/tools/__init__.py b/aiida_fleur/tools/__init__.py index 026bb6106..5f6811ff0 100644 --- a/aiida_fleur/tools/__init__.py +++ b/aiida_fleur/tools/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/tools/common_aiida.py b/aiida_fleur/tools/common_aiida.py index f6f1cbe9b..93890d8fa 100644 --- a/aiida_fleur/tools/common_aiida.py +++ b/aiida_fleur/tools/common_aiida.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -22,10 +21,8 @@ """ # TODO import, export of descriptions, and labels...? -from __future__ import absolute_import -from __future__ import print_function import json -import six + from six.moves import input as input_six from aiida.orm import load_node @@ -80,19 +77,19 @@ def import_extras(filename): """ all_extras = {} - with open(filename, mode='r') as file1: + with open(filename) as file1: try: all_extras = json.load(file1) except json.JSONDecodeError: print('The file has to be loadable by json. i.e json format (which it is not).') - for uuid, extras in six.iteritems(all_extras): + for uuid, extras in all_extras.items(): try: node = load_node(uuid) except NotExistent: # Does not exists - print(('node with uuid {} does not exist in DB'.format(uuid))) + print(f'node with uuid {uuid} does not exist in DB') node = None continue if isinstance(node, Node): @@ -216,14 +213,14 @@ def create_group(name, nodes, description=None, add_if_exist=False): group, created = Group.objects.get_or_create(label=name) if created: - print(('Group created with PK={} and name {}'.format(group.pk, group.label))) + print(f'Group created with PK={group.pk} and name {group.label}') else: - print(('Group with name {} and pk {} already exists.' ''.format(group.label, group.pk))) + print(f'Group with name {group.label} and pk {group.pk} already exists.') if add_if_exist: - print('Adding nodes to the existing group {}'.format(group.label)) + print(f'Adding nodes to the existing group {group.label}') else: - print('Nodes were not added to the existing group {}'.format(group.label)) + print(f'Nodes were not added to the existing group {group.label}') return nodes2 = [] @@ -232,12 +229,12 @@ def create_group(name, nodes, description=None, add_if_exist=False): try: node = load_node(node) except NotExistent: - print('Skipping {}, it does not exist in the DB'.format(node)) + print(f'Skipping {node}, it does not exist in the DB') continue nodes2.append(node) group.add_nodes(nodes2) - print(('added nodes: {} to group {} {}'.format([x.pk for x in nodes2], group.label, group.pk))) + print(f'added nodes: {[x.pk for x in nodes2]} to group {group.label} {group.pk}') if description: group.description = description diff --git a/aiida_fleur/tools/common_fleur_wf.py b/aiida_fleur/tools/common_fleur_wf.py index dcd6db552..5c0f254e4 100644 --- a/aiida_fleur/tools/common_fleur_wf.py +++ b/aiida_fleur/tools/common_fleur_wf.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,50 +13,11 @@ depend on AiiDA classes, therefore can only be used if the dbenv is loaded. Util that does not depend on AiiDA classes should go somewhere else. """ - -from __future__ import absolute_import -from __future__ import print_function -import six +import warnings from aiida.orm import Node, load_node, Bool from aiida.plugins import DataFactory, CalculationFactory -# def is_code(code): -# """ -# Test if the given input is a Code node, by object, id, uuid, or pk -# if yes returns a Code node in all cases -# if no returns None -# """ -# from aiida.orm import Code -# from aiida.common.exceptions import NotExistent, MultipleObjectsError, InputValidationError - -# if isinstance(code, Code): -# return code - -# try: -# pk = int(code) -# except ValueError: -# codestring = str(code) -# try: -# code = Code.get_from_string(codestring) -# except NotExistent: -# try: -# code = load_node(codestring) -# except NotExistent: -# code = None -# except (InputValidationError, MultipleObjectsError): -# code = None -# else: -# try: -# code = load_node(pk) -# except NotExistent: -# code = None - -# if isinstance(code, Code): -# return code -# else: -# return None - def get_inputs_fleur(code, remote, fleurinp, options, label='', description='', settings=None, add_comp_para=None): ''' @@ -71,7 +31,8 @@ def get_inputs_fleur(code, remote, fleurinp, options, label='', description='', :param label: a string setting a label of the CalcJob in the DB :param description: a string setting a description of the CalcJob in the DB :param settings: additional settings of Dict type - :param serial: True if run a calculation in a serial mode + :param add_comp_para: dict with extra keys controlling the behaviour of the parallelization + of the FleurBaseWorkChain Example of use:: @@ -84,12 +45,7 @@ def get_inputs_fleur(code, remote, fleurinp, options, label='', description='', Dict = DataFactory('dict') inputs = {} - add_comp_para_default = { - 'serial': False, - 'only_even_MPI': False, - 'max_queue_nodes': 20, - 'max_queue_wallclock_sec': 86400 - } + add_comp_para_default = {'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400} if add_comp_para is None: add_comp_para = {} add_comp_para = {**add_comp_para_default, **add_comp_para} @@ -109,8 +65,10 @@ def get_inputs_fleur(code, remote, fleurinp, options, label='', description='', inputs['label'] = label else: inputs['label'] = '' - # TODO check if code is parallel version? - if add_comp_para['serial']: + + if add_comp_para.get('serial', False): + warnings.warn('The serial input in add_comp_para is deprecated. Control the usage of' + 'MPI with the withmpi key in the options input') if not options: options = {} options['withmpi'] = False # for now @@ -118,14 +76,18 @@ def get_inputs_fleur(code, remote, fleurinp, options, label='', description='', # lsf takes number of total_mpi_procs,slurm and psb take num_machines,\ # also a full will run here mpi on that node... also not what we want.ß options['resources'] = {'num_machines': 1, 'num_mpiprocs_per_machine': 1} - else: - options['withmpi'] = True + if options: + options['withmpi'] = options.get('withmpi', True) + if not options['withmpi'] and 'resources' not in options: + # TODO not every machine/scheduler type takes number of machines + # lsf takes number of total_mpi_procs,slurm and psb take num_machines,\ + # also a full will run here mpi on that node... also not what we want.ß + options['resources'] = {'num_machines': 1, 'num_mpiprocs_per_machine': 1} + + inputs['clean_workdir'] = Bool(add_comp_para.pop('clean_workdir', False)) inputs['add_comp_para'] = Dict(dict=add_comp_para) - custom_commands = options.get('custom_scheduler_commands', '') - options['custom_scheduler_commands'] = custom_commands - if settings: if isinstance(settings, Dict): inputs['settings'] = settings @@ -222,12 +184,12 @@ def test_and_get_codenode(codenode, expected_code_type, use_exceptions=False): qb = QueryBuilder() qb.append(Code, filters={'attributes.input_plugin': {'==': expected_code_type}}, project='*') - valid_code_labels = ['{}@{}'.format(c.label, c.computer.label) for [c] in qb.all()] + valid_code_labels = [f'{c.label}@{c.computer.label}' for [c] in qb.all()] if valid_code_labels: msg = ('Given Code node is not of expected code type.\n' 'Valid labels for a {} executable are:\n'.format(expected_code_type)) - msg += '\n'.join('* {}'.format(l) for l in valid_code_labels) + msg += '\n'.join(f'* {l}' for l in valid_code_labels) if use_exceptions: raise ValueError(msg) from exc @@ -301,7 +263,7 @@ def determine_favorable_reaction(reaction_list, workchain_dict): # then sort the given list from (lowest if negativ energies to highest) energy_sorted_reactions = [] formenergy_dict = {} - for compound, uuid in six.iteritems(workchain_dict): + for compound, uuid in workchain_dict.items(): # TODO ggf get formation energy from output node, or extras if isinstance(uuid, float): # allow to give values formenergy_dict[compound] = uuid @@ -324,7 +286,7 @@ def determine_favorable_reaction(reaction_list, workchain_dict): except (AttributeError, KeyError, ValueError): # TODO: Check this ouputnode = None formenergy = None - print(('WARNING: output node of {} not found. I skip'.format(n))) + print(f'WARNING: output node of {n} not found. I skip') continue formenergy = ouputnode.get('formation_energy') # TODO is this value per atom? @@ -390,21 +352,21 @@ def performance_extract_calcs(calcs): try: efermi = res.fermi_energy except AttributeError: - print(('skipping {}, {}'.format(pk, calc.uuid))) + print(f'skipping {pk}, {calc.uuid}') efermi = -10000 continue # we skip these entries try: gap = res.bandgap except AttributeError: gap = -10000 - print(('skipping 2 {}, {}'.format(pk, calc.uuid))) + print(f'skipping 2 {pk}, {calc.uuid}') continue try: energy = res.energy except AttributeError: energy = 0.0 - print(('skipping 3 {}, {}'.format(pk, calc.uuid))) + print(f'skipping 3 {pk}, {calc.uuid}') continue data_dict['bandgap'].append(gap) @@ -600,7 +562,7 @@ def best_criterion(suggestion): raise ValueError(message) elif best_suggestion[1] * best_suggestion[2] == cpus_per_node: if best_suggestion[0] != nodes: - message = ('WARNING: Changed the number of nodes from {} to {}' ''.format(nodes, best_suggestion[0])) + message = f'WARNING: Changed the number of nodes from {nodes} to {best_suggestion[0]}' else: message = ('Computational setup is perfect! Nodes: {}, MPIs per node {}, OMP per MPI ' '{}. Number of k-points is {}'.format(best_suggestion[0], best_suggestion[1], best_suggestion[2], @@ -653,9 +615,11 @@ def find_nested_process(wc_node, p_class): child_process = [] lower = wc_node.get_outgoing().all() for i in lower: - if 'CALL' in i.link_label: + try: if i.node.process_class is p_class: child_process.append(i.node) else: child_process.extend(find_nested_process(i.node, p_class)) + except: #pylint: disable=bare-except + pass return child_process diff --git a/aiida_fleur/tools/common_fleur_wf_util.py b/aiida_fleur/tools/common_fleur_wf_util.py index 075d72f52..661f3d767 100644 --- a/aiida_fleur/tools/common_fleur_wf_util.py +++ b/aiida_fleur/tools/common_fleur_wf_util.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -15,10 +14,7 @@ Util that does depend on AiiDA classes should go somewhere else. """ -from __future__ import absolute_import -from __future__ import print_function from math import gcd # pylint: disable=no-name-in-module -import six from sympy import Symbol @@ -40,11 +36,11 @@ def convert_formula_to_formula_unit(formula): g = gcd(g, a2) formula_unit_string = '' - for key, val in six.iteritems(element_count_dict): + for key, val in element_count_dict.items(): new_val = int(val / g) if new_val == 1: new_val = '' - formula_unit_string = formula_unit_string + '{}{}'.format(key, new_val) + formula_unit_string = formula_unit_string + f'{key}{new_val}' return formula_unit_string @@ -155,7 +151,7 @@ def calc_stoi(unitcellratios, formulas, error_ratio=None): errors_stoi = {} for i, formula in enumerate(formulas): res = get_natoms_element(formula) - for element, val in six.iteritems(res): + for element, val in res.items(): stoi_elm = stoi.get(element, 0) stoi[element] = stoi_elm + val * unitcellratios[i] if len(error_ratio): @@ -167,11 +163,11 @@ def calc_stoi(unitcellratios, formulas, error_ratio=None): minv = min(vals) keymin = list(stoi.keys())[vals.index(minv)] norm_stoi = {} - for key, val in six.iteritems(stoi): + for key, val in stoi.items(): norm_stoi[key] = stoi[key] / minv if len(error_ratio): - errors_stoi[key] = 1 / stoi[keymin] * np.sqrt( - (errors_stoi[key]**2 + (stoi[key] / stoi[keymin] * errors_stoi[keymin])**2)) + errors_stoi[key] = 1 / stoi[keymin] * np.sqrt(errors_stoi[key]**2 + + (stoi[key] / stoi[keymin] * errors_stoi[keymin])**2) return norm_stoi, errors_stoi @@ -187,7 +183,7 @@ def get_atomprocent(formula): form_dict_new = {} form_dict = get_natoms_element(formula) ntotal = sum(form_dict.values()) - for key, val in six.iteritems(form_dict): + for key, val in form_dict.items(): val_new = float(val) / ntotal form_dict_new[key] = val_new return form_dict_new @@ -234,18 +230,18 @@ def determine_formation_energy(struc_te_dict, ref_struc_te_dict): # ref_struc_te_dict_norm[elem_n.keys()[0]] = val / elem_n.values()[0] ref_el_norm = list(ref_struc_te_dict_norm.keys()) - for formula, tE in six.iteritems(struc_te_dict): + for formula, tE in struc_te_dict.items(): elements_count = get_natoms_element(formula) ntotal = float(sum(elements_count.values())) print(ntotal) eform = tE #abs(tE) - for elem, count in six.iteritems(elements_count): + for elem, count in elements_count.items(): if elem in ref_el_norm: eform = eform - count * ref_struc_te_dict_norm.get(elem) #abs(ref_struc_te_dict.get(elem)) else: - print(('Reference energy missing for element {}. ' - 'You need to provide reference energies for all elements in you compound.' - ''.format(elem))) + print('Reference energy missing for element {}. ' + 'You need to provide reference energies for all elements in you compound.' + ''.format(elem)) eform_dict[formula] = eform / ntotal #eform_list.append(eform/ntotal) return list(eform_dict.values()), eform_dict @@ -349,11 +345,11 @@ def determine_reactions(formula, available_data): if len(dataset) < 1: continue for entry in dataset: - productstring = productstring + '{}+'.format(entry) + productstring = productstring + f'{entry}+' productstring = productstring[:-1] constructed_products.append(productstring) - pos_reaction = '{}->{}'.format(formula, productstring) + pos_reaction = f'{formula}->{productstring}' bal_reaction = balance_equation(pos_reaction, allow_negativ=False, allow_zero=False, eval_linear=True) # We do not allow zero coefficients of products, because the resulting equation should already be in our list. if bal_reaction: @@ -416,23 +412,23 @@ def get_enhalpy_of_equation(reaction, formenergydict): educt_energy = 0 product_energy = 0 - for compound, factor in six.iteritems(reac_dict.get('educts', {})): + for compound, factor in reac_dict.get('educts', {}).items(): compound_e = 0 try: compound_e = formenergydict.get(compound, 0) except KeyError: - print(('Formation energy of compound {} not given in {}.' 'I abort...'.format(compound, formenergydict))) + print(f'Formation energy of compound {compound} not given in {formenergydict}.I abort...') compound_e = 0 # can be that educt side is not a real 'compound' but just a stoichiometry # so we give it 0 #return None educt_energy = educt_energy + factor * compound_e - for compound, factor in six.iteritems(reac_dict.get('products', {})): + for compound, factor in reac_dict.get('products', {}).items(): try: compound_e = formenergydict.get(compound) except KeyError: - print(('Formation energy of compound {} not given in {}.' 'I abort...'.format(compound, formenergydict))) + print(f'Formation energy of compound {compound} not given in {formenergydict}.I abort...') compound_e = 0 return None product_energy = product_energy + factor * compound_e diff --git a/aiida_fleur/tools/create_corehole.py b/aiida_fleur/tools/create_corehole.py index a9a94b347..c64710861 100644 --- a/aiida_fleur/tools/create_corehole.py +++ b/aiida_fleur/tools/create_corehole.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -40,7 +39,7 @@ def create_corehole_para(structure, kind, econfig, species_name='corehole', para symbol = kindo.symbol head = kindo.name.rstrip('01223456789') charge = _atomic_numbers[kindo.symbol] - a_id = float('{}.{}'.format(charge, kindo.name[len(head):])) + a_id = float(f'{charge}.{kindo.name[len(head):]}') # get kind symbol, get kind name, #&atom element="W" jri=921 lmax=8 rmt=2.52 dx=0.014 lo="5p" econfig="[Kr] 5s2 4d10 4f13 | 5p6 5d4 6s2" / diff --git a/aiida_fleur/tools/create_kpoints_from_distance.py b/aiida_fleur/tools/create_kpoints_from_distance.py index 6ecd11c7d..d75f49239 100644 --- a/aiida_fleur/tools/create_kpoints_from_distance.py +++ b/aiida_fleur/tools/create_kpoints_from_distance.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -40,6 +39,7 @@ def create_kpoints_from_distance_parameter(structure, cf_para, calc_parameters=N force_parity = cf_dict.get('force_parity', False) force_odd = cf_dict.get('force_odd', False) force_even = cf_dict.get('force_even', False) + include_gamma = cf_dict.get('include_gamma', False) # we could also parse directly the dict to the function with ** but this way we ignore # wrong or additional keys. new_calc_para = create_kpoints_from_distance_parameter_ncf(structure, @@ -47,12 +47,13 @@ def create_kpoints_from_distance_parameter(structure, cf_para, calc_parameters=N force_parity=force_parity, force_odd=force_odd, force_even=force_even, + include_gamma=include_gamma, calc_parameters=calc_parameters) return new_calc_para def create_kpoints_from_distance_parameter_ncf(structure, distance, force_parity, force_odd=False, \ - force_even=False, calc_parameters=None): + force_even=False,include_gamma=False, calc_parameters=None): """ Generate a uniformly spaced kpoint mesh for a given structure and merge it into a given calc_parameter node or create a new one. @@ -104,8 +105,11 @@ def create_kpoints_from_distance_parameter_ncf(structure, distance, force_parity nkpoints = max(kpointsmesh) kpointsmesh = [nkpoints, nkpoints, nkpoints] - new_calc_para = Dict(dict={'kpt': {'div1': kpointsmesh[0], 'div2': kpointsmesh[1], 'div3': kpointsmesh[2]}}) + mesh_spec = {'kpt': {'div1': kpointsmesh[0], 'div2': kpointsmesh[1], 'div3': kpointsmesh[2]}} + if include_gamma: + mesh_spec['kpt']['gamma'] = True + new_calc_para = Dict(dict=mesh_spec) if calc_parameters is not None: # Override false, since we want to keep other kpts keys in calc_parameters new_calc_para = merge_parameter(new_calc_para, calc_parameters, overwrite=False, merge=True) diff --git a/aiida_fleur/tools/data_handling.py b/aiida_fleur/tools/data_handling.py index 888ac6bdf..c72d0f20e 100644 --- a/aiida_fleur/tools/data_handling.py +++ b/aiida_fleur/tools/data_handling.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -16,7 +15,6 @@ """ #import time -from __future__ import absolute_import from aiida.plugins import DataFactory from aiida.orm.querybuilder import QueryBuilder as QB diff --git a/aiida_fleur/tools/decide_ncore.py b/aiida_fleur/tools/decide_ncore.py index 0ae5a0b7b..145700d94 100644 --- a/aiida_fleur/tools/decide_ncore.py +++ b/aiida_fleur/tools/decide_ncore.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,7 +11,6 @@ ''' Contains helper functions to decide on the paralellization to use for a given system. ''' -from __future__ import absolute_import def gcd(x, y): diff --git a/aiida_fleur/tools/dict_util.py b/aiida_fleur/tools/dict_util.py index b006287e7..efad34088 100644 --- a/aiida_fleur/tools/dict_util.py +++ b/aiida_fleur/tools/dict_util.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -15,7 +14,7 @@ """ import typing as typ -import collections +from collections.abc import Mapping def extract_elementpara(parameter_dict, element): @@ -75,7 +74,7 @@ def dict_merger(dict1, dict2): elif isinstance(val, float): new_dict[key] = val + dict2.get(key, 0.0) else: - print(("don't know what to do with element : {}".format(key))) + print(f"don't know what to do with element : {key}") return new_dict @@ -111,7 +110,7 @@ def recursive_merge(left: typ.Dict[str, typ.Any], right: typ.Dict[str, typ.Any]) """ for key, value in left.items(): if key in right: - if isinstance(value, collections.Mapping) and isinstance(right[key], collections.Mapping): + if isinstance(value, Mapping) and isinstance(right[key], Mapping): right[key] = recursive_merge(value, right[key]) merged = left.copy() diff --git a/aiida_fleur/tools/element_econfig_list.py b/aiida_fleur/tools/element_econfig_list.py index 6cfb795bf..6064066f8 100644 --- a/aiida_fleur/tools/element_econfig_list.py +++ b/aiida_fleur/tools/element_econfig_list.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,13 +11,11 @@ """ You find the usual binding_energy for all elements in the periodic table. """ -from __future__ import absolute_import -from __future__ import print_function from aiida.common.constants import elements as PeriodicTableElements -import six + import json -atomic_numbers = {data['symbol']: num for num, data in six.iteritems(PeriodicTableElements)} +atomic_numbers = {data['symbol']: num for num, data in PeriodicTableElements.items()} # TODO # FLEUR econfig=[core states|valence states] @@ -1363,8 +1360,8 @@ def get_econfig(element, full=False): return econ else: return econ - elif isinstance(element, six.string_types): # str): - atomic_names = {data['symbol']: num for num, data in six.iteritems(econfiguration)} + elif isinstance(element, str): # str): + atomic_names = {data['symbol']: num for num, data in econfiguration.items()} element_num = atomic_names.get(element, None) econ = econfiguration.get(element_num, {}).get('econfig', None) if full: @@ -1394,7 +1391,7 @@ def get_coreconfig(element, full=False): else: return econ.split('|')[0].rstrip() elif isinstance(element, str): - atomic_names = {data['symbol']: num for num, data in six.iteritems(econfiguration)} + atomic_names = {data['symbol']: num for num, data in econfiguration.items()} element_num = atomic_names.get(element, None) econ = econfiguration.get(element_num, {}).get('econfig', None) if full: @@ -1446,10 +1443,10 @@ def convert_fleur_config_to_econfig(fleurconf_str, keep_spin=False): spin = state[2:] occ = max_state_occ_spin.get(spin) if base not in econfstring_new: - econfstring_new = '{}{}{} '.format(econfstring_new, base, int(occ)) + econfstring_new = f'{econfstring_new}{base}{int(occ)} ' else: max_occ = max_state_occ.get(base[1]) - econfstring_new = econfstring_new.split(base, maxsplit=1)[0] + '{}{} '.format(base, int(max_occ)) + econfstring_new = econfstring_new.split(base, maxsplit=1)[0] + f'{base}{int(max_occ)} ' # we assume here that the two states come behind each other, ... rather bad #econfstring_new.replace('{}'.format(base) else: @@ -1517,7 +1514,7 @@ def get_spin_econfig(fulleconfigstr): #occ = int(state.split(state_l)[-1]) spinstates = states_spin.get(state_l, []) for spin in spinstates: - spin_econfig_string = spin_econfig_string + '{}{} '.format(state[:2], spin) + spin_econfig_string = spin_econfig_string + f'{state[:2]}{spin} ' return spin_econfig_string.rstrip() @@ -1646,7 +1643,7 @@ def get_state_occ(econfigstr, corehole='', valence='', ch_occ=1.0): aiida_path = os.path.dirname(aiida_fleur.__file__) EXP_BINDENERGIES_PATH = os.path.join(aiida_path, 'tools/exp_bindingenergies.json') -with open(EXP_BINDENERGIES_PATH, 'r') as fn: +with open(EXP_BINDENERGIES_PATH) as fn: exp_bindingenergies = json.load(fn) """ exp_bindingenergies = { diff --git a/aiida_fleur/tools/extract_corelevels.py b/aiida_fleur/tools/extract_corelevels.py index 059e3d27c..796ef3c3a 100644 --- a/aiida_fleur/tools/extract_corelevels.py +++ b/aiida_fleur/tools/extract_corelevels.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -17,6 +16,7 @@ # TODO together with xml_util, parser info handling, has to be also a return value of everything # or rather throw exception on lowest level and catch at higher levels? from lxml import etree #, objectify +import warnings from masci_tools.util.xml.common_functions import eval_xpath, get_xml_attribute #convert_to_float @@ -112,6 +112,10 @@ def extract_corelevels(outxmlfile, options=None): ####################################### ######################## #XPATHS to maintain + warnings.warn( + 'extract_corelevels is deprecated. You can use the outxml_parser\n' + "in masci_tools.io.parsers.fleur instead with outxml_parser(outxmlfile, optional_tasks=('corelevels'))\n" + 'To get this information', DeprecationWarning) species_xpath = '/fleurOutput/inputData/atomSpecies' iteration_xpath = '/fleurOutput/scfLoop/iteration' @@ -347,10 +351,10 @@ def convert_to_float(value_string, parser_info=None): try: value = float(value_string) except TypeError: - parser_info['parser_warnings'].append('Could not convert: "{}" to float, TypeError'.format(value_string)) + parser_info['parser_warnings'].append(f'Could not convert: "{value_string}" to float, TypeError') return value_string, False except ValueError: - parser_info['parser_warnings'].append('Could not convert: "{}" to float, ValueError'.format(value_string)) + parser_info['parser_warnings'].append(f'Could not convert: "{value_string}" to float, ValueError') return value_string, False return value, True @@ -412,7 +416,7 @@ def clshifts_to_be(coreleveldict, reference_dict, warn=False): if not ref_el: # no refernce for that element given if warn: - print(("WARNING: Reference for element: '{}' not given. " 'I ignore these.'.format(elem))) + print(f"WARNING: Reference for element: '{elem}' not given. I ignore these.") continue return_corelevel_dict[elem] = {} @@ -420,8 +424,8 @@ def clshifts_to_be(coreleveldict, reference_dict, warn=False): ref_cl = ref_el.get(corelevel_name, []) if not ref_cl: # no reference corelevel given for that element if warn: - print(("WARNING: Reference corelevel '{}' for element: '{}' " - 'not given. I ignore these.'.format(corelevel_name, elem))) + print("WARNING: Reference corelevel '{}' for element: '{}' " + 'not given. I ignore these.'.format(corelevel_name, elem)) continue be_all = [] nref = len(ref_cl) diff --git a/aiida_fleur/tools/io_routines.py b/aiida_fleur/tools/io_routines.py index 4dc922aca..4f691ea6e 100644 --- a/aiida_fleur/tools/io_routines.py +++ b/aiida_fleur/tools/io_routines.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -13,6 +12,7 @@ Here we collect IO routines and their utility, for writting certain things to files, or post process files. For example collection of data or database evaluations, for other people. """ +import warnings def write_results_to_file(headerstring, data, destination='./outputfile', seperator=' ', transpose=True): @@ -35,9 +35,9 @@ def write_results_to_file(headerstring, data, destination='./outputfile', sepera itemstring = '' for value in item: if isinstance(value, str): - itemstring = itemstring + '{}{}'.format(value, seperator) + itemstring = itemstring + f'{value}{seperator}' else: - itemstring = itemstring + '{0:0.8f}{1:s}'.format(float(value), seperator) + itemstring = itemstring + f'{float(value):0.8f}{seperator:s}' datastring = datastring + itemstring.strip() + '\n' thefile.write(datastring) #thefile.close() @@ -82,12 +82,11 @@ def write_xps_spectra_datafile(nodes, tempst1 = '' for label in xdatalabel: tempst1 = tempst1 + ' | ' + label - tempst2 = ( - '##################### Data ######################\n# Energy [eV] | Total intensity {}\n'.format(tempst1)) + tempst2 = (f'##################### Data ######################\n# Energy [eV] | Total intensity {tempst1}\n') headstring = headstring + tempst + tempst2 - print(('Writting theoretical XPS data to file: {}'.format(destination))) + print(f'Writting theoretical XPS data to file: {destination}') write_results_to_file(headstring, data, destination=destination, seperator=' ') @@ -120,70 +119,51 @@ def compress_fleuroutxml(outxmlfilepath, dest_file_path=None, delete_eig=True, i outxmlsrc = '/Users/broeder/test/FePt_out.xml' compress_fleuroutxml(outxmlsrc, dest_file_path=outxmldes, iterations_to_keep=14) compress_fleuroutxml(outxmlsrc, dest_file_path=outxmldes, iterations_to_keep=-1) - - """ - from masci_tools.util.xml.common_functions import eval_xpath - from masci_tools.util.xml.xml_setters_basic import xml_delete_tag + from masci_tools.util.xml.xml_setters_names import delete_tag + from masci_tools.util.schema_dict_util import get_number_of_nodes + from masci_tools.util.schema_dict_util import eval_simple_xpath + from masci_tools.io.io_fleurxml import load_outxml from lxml import etree - xpath_eig = '/fleurOutput/scfLoop/iteration/eigenvalues' - xpath_iter = '/fleurOutput/scfLoop/iteration' - tree = None - parser = etree.XMLParser(recover=False) - outfile_broken = False - try: - tree = etree.parse(outxmlfilepath, parser) - except etree.XMLSyntaxError: - outfile_broken = True - print('broken') - - if outfile_broken: - # repair xmlfile and try to parse what is possible. - parser = etree.XMLParser(recover=True) - try: - tree = etree.parse(outxmlfilepath, parser) - except etree.XMLSyntaxError: - parse_xml = False - successful = False - print('failed to parse broken file, I abort.') - return - - if tree is None: - print('xml tree is None, should not happen, ...') - return + xmltree, schema_dict = load_outxml(outxmlfilepath) + xpath_iteration = schema_dict.tag_xpath('iteration') # delete eigenvalues (all) if delete_eig: - new_etree = xml_delete_tag(tree, xpath_eig) + iteration_nodes = eval_simple_xpath(xmltree, schema_dict, 'iteration', list_return=True) + for iteration in iteration_nodes: + #The explicit conversion is done since delete_tag expects a ElementTree in masci-tools <= 0.6.2 + delete_tag(etree.ElementTree(iteration), schema_dict, 'eigenvalues') # delete certain iterations if iterations_to_keep is not None: - root = new_etree.getroot() - iteration_nodes = eval_xpath(root, xpath_iter, list_return=True) - n_iters = len(iteration_nodes) - print(n_iters) + root = xmltree.getroot() + n_iters = get_number_of_nodes(root, schema_dict, 'iteration') + print(f'Found {n_iters} iterations') if iterations_to_keep < 0: # the first element has 1 (not 0) in xpath expresions position_keep = n_iters + iterations_to_keep + 1 - delete_xpath = xpath_iter + '[position()<{}]'.format(int(position_keep)) + delete_xpath = f'{xpath_iteration}[position()<{int(position_keep)}]' else: - delete_xpath = xpath_iter + '[position()>{}]'.format(int(iterations_to_keep)) + delete_xpath = f'{xpath_iteration}[position()>{int(iterations_to_keep)}]' if abs(iterations_to_keep) > n_iters: - print('Warning: iterations_to_keep is larger then the number of iterations' - ' in the given out.xml file, I keep all.') + warnings.warn( + 'iterations_to_keep is larger then the number of iterations' + ' in the given out.xml file, I keep all.', UserWarning) else: - print(delete_xpath) - new_etree = xml_delete_tag(new_etree, delete_xpath) + print(f'Deleting iterations under the xpath: {delete_xpath}') + xmltree = delete_tag(xmltree, schema_dict, 'iteration', complex_xpath=delete_xpath) + + etree.indent(xmltree) #Make sure the print looks nice if dest_file_path is None: dest_file_path = outxmlfilepath # overwrite file - if new_etree.getroot() is not None: #otherwise write fails - new_etree.write(dest_file_path) + if xmltree.getroot() is not None: #otherwise write fails + xmltree.write(dest_file_path, encoding='utf-8', pretty_print=True) else: - print('new_etree has no root..., I cannot write to proper xml, skipping this now') - return + raise ValueError('xmltree has no root..., I cannot write to proper xml') # usage example diff --git a/aiida_fleur/tools/merge_parameter.py b/aiida_fleur/tools/merge_parameter.py index 6bebdcdd6..32e76af1d 100644 --- a/aiida_fleur/tools/merge_parameter.py +++ b/aiida_fleur/tools/merge_parameter.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -16,9 +15,6 @@ # Shall we allow for a python dictionary also instead of forcing paramteraData? # but then we can not keep the provenace... -from __future__ import absolute_import -from __future__ import print_function - from aiida.plugins import DataFactory from aiida.orm import Bool, Dict from aiida.engine import calcfunction as cf @@ -59,9 +55,9 @@ def merge_parameter(Dict1, Dict2, overwrite=True, merge=True): atoms_dict = {} atomlist = [] if not isinstance(Dict1, Dict): - raise InputValidationError('Dict1, must be of ' 'type Dict') + raise InputValidationError('Dict1, must be of type Dict') if not isinstance(Dict2, Dict): - raise InputValidationError('Dict2, must be of ' 'type Dict') + raise InputValidationError('Dict2, must be of type Dict') dict1 = Dict1.get_dict() dict2 = Dict2.get_dict() @@ -83,7 +79,7 @@ def merge_parameter(Dict1, Dict2, overwrite=True, merge=True): for i, atom in enumerate(atomlist): # TODO check for duplicates? what about - key = 'atom{}'.format(i) + key = f'atom{i}' atoms_dict[key] = atom # merge all namelists except atoms @@ -118,7 +114,7 @@ def merge_parameters(DictList, overwrite=True): # merge paremeter_data_new = merge_parameter(paremeter_data_new, parameter, overwrite=overwrite) else: - print(('WARNING: Entry : {} {} is not of type Dict, I skip it.'.format(i, parameter))) + print(f'WARNING: Entry : {i} {parameter} is not of type Dict, I skip it.') return paremeter_data_new diff --git a/aiida_fleur/tools/plot/__init__.py b/aiida_fleur/tools/plot/__init__.py index c4af1e44a..f05c21fa8 100644 --- a/aiida_fleur/tools/plot/__init__.py +++ b/aiida_fleur/tools/plot/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/tools/plot/fleur.py b/aiida_fleur/tools/plot/fleur.py index ee453955b..b80a41f6b 100644 --- a/aiida_fleur/tools/plot/fleur.py +++ b/aiida_fleur/tools/plot/fleur.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -33,7 +32,7 @@ 'reset_defaults') -def plot_fleur(*args, save=False, show_dict=True, show=True, backend=None, **kwargs): +def plot_fleur(*args, save=False, show_dict=False, show=True, backend=None, **kwargs): """ Plot single or multiple Fleur WorkChainNodes. Can be started from the Workchain or output parameters (Dict) node. The following WorkChains are supported: @@ -116,14 +115,15 @@ def plot_fleur_mn(nodelist, **kwargs): ### if not isinstance(nodelist, list): - raise ValueError(f'The nodelist provided: {nodelist}, type {type(nodelist)} is not a list. ') + raise ValueError(f'The nodelist provided: {nodelist}, type {type(nodelist)} is not a list.') for node in nodelist: try: plot_nodes, workflow_name, label = classify_node(node) except ValueError as exc: - warnings.warn(f'Failed to classify node {node}: {exc}' 'Skipping this one') + warnings.warn(f'Failed to classify node {node}: {exc}\n' + 'Skipping this one') continue all_nodes[workflow_name].append(plot_nodes) @@ -164,7 +164,10 @@ def classify_node(node): """ #Define any additional node hat should be passed to the plotting function - ADDITIONAL_OUTPUTS = {'FleurBandDosWorkChain': ('last_calc_retrieved',)} + ADDITIONAL_OUTPUTS = { + 'FleurBandDosWorkChain': ('last_calc_retrieved',), + 'FleurCFCoeffWorkChain': ('output_cfcoeff_wc_charge_densities', 'output_cfcoeff_wc_potentials') + } if isinstance(node, (int, str)): node = load_node(node) @@ -241,16 +244,16 @@ def plot_fleur_scf_wc(nodes, labels=None, save=False, show=True, backend='bokeh' output_d = node.get_dict() total_energy = output_d.get('total_energy_all') if not total_energy: - warnings.warn('No total energy data found, skip this node: {}'.format(node)) + warnings.warn(f'No total energy data found, skip this node: {node}') continue distance = output_d.get('distance_charge_all') num_iterations = output_d.get('iterations_total') if not distance: - warnings.warn('No distance_charge_all data found, skip this node: {}'.format(node)) + warnings.warn(f'No distance_charge_all data found, skip this node: {node}') continue if not num_iterations: - warnings.warn('No iteration_total data found, skip this node: {}'.format(node)) + warnings.warn(f'No iteration_total data found, skip this node: {node}') continue mode = output_d.get('conv_mode') @@ -341,7 +344,7 @@ def plot_fleur_eos_wc(nodes, labels=None, save=False, show=True, backend='bokeh' else: energy.append(total_e) scaling.append(outpara.get('scaling')) - default_labels.append((r'gs_vol: {:.3} A^3, gs_scale {:.3}, data {}' ''.format(volume_gs, scale_gs, i))) + default_labels.append(f'gs_vol: {volume_gs:.3} A^3, gs_scale {scale_gs:.3}, data {i}') labels = default_labels @@ -431,9 +434,9 @@ def plot_fleur_banddos_wc(param_node, data, attributes = h5reader.read(recipe=hdf_recipe) if mode == 'dos': - plot_res = plot_fleur_dos(data, attributes, backend=backend, save=save, show=show, **kwargs) + plot_res = plot_fleur_dos(data, attributes, backend=backend, save_plots=save, show=show, **kwargs) else: - plot_res = plot_fleur_bands(data, attributes, backend=backend, save=save, show=show, **kwargs) + plot_res = plot_fleur_bands(data, attributes, backend=backend, save_plots=save, show=show, **kwargs) return plot_res @@ -473,62 +476,130 @@ def plot_fleur_initial_cls_wc(nodes, labels=None, save=False, show=True, **kwarg raise NotImplementedError -def plot_fleur_orbcontrol_wc(node, labels=None, save=False, show=True, **kwargs): +def plot_fleur_orbcontrol_wc(nodes, + labels=None, + save=False, + show=True, + line_labels=None, + backend='matplotlib', + **kwargs): """ This methods takes AiiDA output parameter nodes from a orbcontrol workchain and plots the energy of the individual configurations. """ from masci_tools.vis.common import scatter + from itertools import chain if labels is None: labels = [] - if isinstance(node, list): - if len(node) >= 2: - return # TODO - else: - node = node[0] + if not isinstance(nodes, list): + nodes = [nodes] - output_d = node.get_dict() + offset = 0 + lines = [] + converged_configs = [] + converged_energy = [] + non_converged_configs = [] + non_converged_energy = [] + for node in nodes: + outputs = node.get_dict() + + total_energy = outputs['total_energy'] - total_energy = output_d['total_energy'] + non_converged = outputs['non_converged_configs'] + converged = [i for i in outputs['successful_configs'] if i not in non_converged] - #Divide into converged and non converged - converged_energy = np.array( - [total_energy[i] for i in output_d['successful_configs'] if i not in output_d['non_converged_configs']]) - converged_configs = [i for i in output_d['successful_configs'] if i not in output_d['non_converged_configs']] - non_converged_energy = np.array([total_energy[i] for i in output_d['non_converged_configs']]) + converged_configs.extend(i + offset for i in converged) + converged_energy.extend(total_energy[i] for i in converged) + + non_converged_configs.extend(i + offset for i in non_converged) + non_converged_energy.extend(total_energy[i] for i in non_converged) + + offset += max(chain(converged, non_converged, outputs['failed_configs'])) + 1 + lines.append(offset - 0.5) #Convert to relative eV refE = min(converged_energy) - converged_energy -= refE - non_converged_energy -= refE + converged_energy = np.array(converged_energy) - refE + non_converged_energy = np.array(non_converged_energy) - refE converged_energy *= HTR_TO_EV non_converged_energy *= HTR_TO_EV - if kwargs.get('backend', 'matplotlib'): - if 'plot_label' not in kwargs: - kwargs['plot_label'] = ['converged', 'not converged'] + if backend == 'matplotlib': + kwargs.setdefault('plot_label', ['converged', 'not converged']) else: - if 'legend_label' not in kwargs: - kwargs['legend_label'] = ['converged', 'not converged'] - - p1 = scatter([converged_configs, output_d['non_converged_configs']], [converged_energy, non_converged_energy], - xlabel='Configurations', - ylabel=r'$E_{rel}$ [eV]', - title='Results for orbcontrol node', - linestyle='', - colors=['darkblue', 'darkred'], - markersize=10.0, - legend=True, - legend_option={'loc': 'upper right'}, - save=save, + kwargs.setdefault('legend_label', ['converged', 'not converged']) + + kwargs.setdefault('xlabel', 'Configurations') + kwargs.setdefault('ylabel', r'$E_{rel}$ [eV]') + kwargs.setdefault('title', 'Results for orbcontrol node') + kwargs.setdefault('legend_option', {'loc': 'upper right'}) + kwargs.setdefault('markersize', 10.0) + kwargs.setdefault('legend', True) + if len(lines) > 1: + kwargs.setdefault('lines', {'vertical': lines[:-1]}) + + p1 = scatter([converged_configs, non_converged_configs], [converged_energy, non_converged_energy], + color=['darkblue', 'darkred'], + save_plots=save, show=show, + backend=backend, **kwargs) + + if line_labels and backend == 'matplotlib': + for label, pos in zip(line_labels, [0] + [p + 0.25 for p in lines]): + p1.annotate(label, xy=(pos, 0.95), xycoords=('data', 'axes fraction'), ha='left', va='center', size=16) + return p1 +def plot_fleur_cfcoeff_wc(param_node, + cdn_node, + pot_node, + mode='calculation', + labels=None, + save=False, + show=True, + backend='matplotlib', + **kwargs): + """ + Plot the CFCoeff workchain. Either plot the used potentials/charge densities or the angular dependence + of the resulting potential + """ + from masci_tools.tools.cf_calculation import plot_crystal_field_calculation, plot_crystal_field_potential + from aiida_fleur.workflows.cfcoeff import reconstruct_cfcalculation, reconstruct_cfcoeffcients + + if isinstance(param_node, list): + if len(param_node) > 2: + return # TODO + else: + param_node = param_node[0] + cdn_node = cdn_node[0] + pot_node = pot_node[0] + + output_d = param_node.get_dict() + + if mode not in ('calculation', 'potential'): + raise ValueError(f'Invalid mode for plotting: {mode}') + + if backend != 'matplotlib': + raise ValueError('Changing backend not yet implemented for CFCoeffWorkChain') + + plot_res = [] + if mode == 'potential': + for atom_type in output_d['cf_coefficients_atomtypes']: + coefficients = reconstruct_cfcoeffcients(output_d, atom_type) + plot_res.append(plot_crystal_field_potential(coefficients, save=save, show=show, **kwargs)) + else: + for atom_type in output_d['cf_coefficients_atomtypes']: + cfcalc = reconstruct_cfcalculation(cdn_node, pot_node, atom_type) + plot_res.append(plot_crystal_field_calculation(cfcalc, save=save, show=show, **kwargs)) + + return plot_res + + FUNCTIONS_DICT = { 'fleur_scf_wc': plot_fleur_scf_wc, #support of < 1.0 release 'fleur_eos_wc': plot_fleur_eos_wc, #support of < 1.0 release @@ -538,6 +609,7 @@ def plot_fleur_orbcontrol_wc(node, labels=None, save=False, show=True, **kwargs) 'fleur_band_wc': plot_fleur_band_wc, 'FleurBandWorkChain': plot_fleur_band_wc, 'FleurBandDosWorkChain': plot_fleur_banddos_wc, + 'FleurCFCoeffWorkChain': plot_fleur_cfcoeff_wc, #'fleur_corehole_wc' : plot_fleur_corehole_wc, #support of < 1.5 release #'fleur_initial_cls_wc' : plot_fleur_initial_cls_wc, #support of < 1.5 release #'FleurInitialCLSWorkChain' : plot_fleur_initial_cls_wc, diff --git a/aiida_fleur/tools/queue_defaults.py b/aiida_fleur/tools/queue_defaults.py index 6cf5beaac..634e15e6c 100644 --- a/aiida_fleur/tools/queue_defaults.py +++ b/aiida_fleur/tools/queue_defaults.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -19,8 +18,6 @@ # TODO: move computers dict somewhere else? # TODO find AiiDA solution for this -from __future__ import print_function - def queue_defaults(queue_name, computer=None): """ diff --git a/aiida_fleur/tools/read_cif_folder.py b/aiida_fleur/tools/read_cif_folder.py index d8104460e..71f326130 100644 --- a/aiida_fleur/tools/read_cif_folder.py +++ b/aiida_fleur/tools/read_cif_folder.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -19,8 +18,6 @@ # structure visualization, because cif file has more information # also keep connection to ICSD id number -from __future__ import absolute_import -from __future__ import print_function import os from aiida.plugins import DataFactory @@ -83,7 +80,7 @@ def read_cif_folder(path=os.getcwd(), filepaths.append(filepath) nfiles = len(filenames) - print('{} cif-files found in folder "{}" '.format(nfiles, parent_cif_folder)) + print(f'{nfiles} cif-files found in folder "{parent_cif_folder}" ') structuredatas = [] @@ -96,7 +93,7 @@ def read_cif_folder(path=os.getcwd(), try: new_cif = cifdata.get_or_create(filepaths[i], store_cif=True) except (ValueError, AttributeError, ImportError) as emessage: - print(('invalid cif file: {}, the error message was {} '.format(filepaths[i], emessage))) + print(f'invalid cif file: {filepaths[i]}, the error message was {emessage} ') continue #print new_cif if new_cif[1]: @@ -149,7 +146,7 @@ def read_cif_folder(path=os.getcwd(), file1 = os.open(logfile_name, os.O_RDWR | os.O_CREAT) os.write(file1, bytes(infofilestring, 'UTF8')) os.close(file1) - print('{} cif-files and {} structures were saved in the database'.format(saved_count_cif, saved_count)) + print(f'{saved_count_cif} cif-files and {saved_count} structures were saved in the database') return structuredatas2, filenames2 diff --git a/aiida_fleur/tools/xml_aiida_modifiers.py b/aiida_fleur/tools/xml_aiida_modifiers.py index dcfc72c31..32ac0dba7 100644 --- a/aiida_fleur/tools/xml_aiida_modifiers.py +++ b/aiida_fleur/tools/xml_aiida_modifiers.py @@ -1,22 +1,22 @@ -# -*- coding: utf-8 -*- """ This module defines XML modifying functions, that require an aiida node as input """ -def set_kpointsdata_f(xmltree, schema_dict, kpointsdata_uuid, name=None, switch=False): - """This calc function writes all kpoints from a :class:`~aiida.orm.KpointsData` node - in the ``inp.xml`` file as a kpointslist. It replaces kpoints written in the - ``inp.xml`` file. Currently it is the users responsibility to provide a full - :class:`~aiida.orm.KpointsData` node with weights. +def set_kpointsdata_f(xmltree, schema_dict, kpointsdata_uuid, name=None, switch=False, kpoint_type='path'): + """This function creates a kpoint list in the inp.xml from a :py:class:`~aiida.orm.KpointsData` Node + If no weights are given the weight is distibuted equally along the kpoints - :param fleurinp_tree_copy: fleurinp_tree_copy + :param xmltree: an xmltree that represents inp.xml + :param schema_dict: InputSchemaDict containing all information about the structure of the input :param kpointsdata_uuid: node identifier or :class:`~aiida.orm.KpointsData` node to be written into ``inp.xml`` - :return: modified xml tree + :param name: str name to give the newly entered kpoint list (only MaX5 or later) + :param switch: bool if True the entered kpoint list will be used directly (only Max5 or later) + :param kpoint_type: str of the type of kpoint list given (mesh, path, etc.) only Max5 or later + + :return: xmltree with entered kpoint list """ # TODO: check on weights, - # also fleur allows for several kpoint sets, lists, paths and meshes, - # support this. import numpy as np from aiida.orm import KpointsData, load_node from aiida.common.exceptions import InputValidationError @@ -42,11 +42,11 @@ def set_kpointsdata_f(xmltree, schema_dict, kpointsdata_uuid, name=None, switch= if labels is not None: labels_dict = dict(labels) - try: - KpointsDataNode.get_kpoints_mesh() - kpoint_type = 'mesh' - except AttributeError: - kpoint_type = 'path' + # try: + # KpointsDataNode.get_kpoints_mesh() + # kpoint_type = 'mesh' + # except AttributeError: + # kpoint_type = 'path' if schema_dict.inp_version <= (0, 31): xmltree = set_kpointlist(xmltree, schema_dict, kpoints, weights) diff --git a/aiida_fleur/workflows/__init__.py b/aiida_fleur/workflows/__init__.py index d12df5b92..99c850f60 100644 --- a/aiida_fleur/workflows/__init__.py +++ b/aiida_fleur/workflows/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/aiida_fleur/workflows/banddos.py b/aiida_fleur/workflows/banddos.py index 73b495a2d..ce03b3a51 100644 --- a/aiida_fleur/workflows/banddos.py +++ b/aiida_fleur/workflows/banddos.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -45,7 +44,7 @@ class FleurBandDosWorkChain(WorkChain): # wf_parameters: { 'tria', 'nkpts', 'sigma', 'emin', 'emax'} # defaults : tria = True, nkpts = 800, sigma=0.005, emin= , emax = - _workflowversion = '0.5.0' + _workflowversion = '0.5.2' _default_options = { 'resources': { @@ -70,7 +69,6 @@ class FleurBandDosWorkChain(WorkChain): 'emin': -0.50, 'emax': 0.90, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -124,12 +122,14 @@ def start(self): ''' ### input check ### ? or done automaticly, how optional? # check if fleuinp corresponds to fleur_calc - self.report('started bandsdos workflow version {}'.format(self._workflowversion)) + self.report(f'started bandsdos workflow version {self._workflowversion}') #print("Workchain node identifiers: ")#'{}' #"".format(ProcessRegistry().current_calc_node)) self.ctx.scf_needed = False self.ctx.banddos_calc = None + self.ctx.fleurinp_banddos = None + self.ctx.scf = None self.ctx.successful = False self.ctx.info = [] self.ctx.warnings = [] @@ -147,6 +147,15 @@ def start(self): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict + extra_keys = [] + for key in self.ctx.wf_dict.keys(): + if key not in wf_default.keys(): + extra_keys.append(key) + if extra_keys: + error = f'ERROR: input wf_parameters for Banddos contains extra keys: {extra_keys}' + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_PARAM + defaultoptions = self._default_options if 'options' in inputs: options = inputs.options.get_dict() @@ -163,34 +172,34 @@ def start(self): test_and_get_codenode(inputs.fleur, 'fleur.fleur', use_exceptions=True) except ValueError: error = 'The code you provided for FLEUR does not use the plugin fleur.fleur' - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_CODE_PROVIDED if 'scf' in inputs: self.ctx.scf_needed = True if 'remote' in inputs: error = 'ERROR: you gave SCF input + remote for the BandDOS calculation' - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_CONFIG if 'fleurinp' in inputs: error = 'ERROR: you gave SCF input + fleurinp for the BandDOS calculation' - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_CONFIG elif 'remote' not in inputs: error = 'ERROR: you gave neither SCF input nor remote' - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_CONFIG else: self.ctx.scf_needed = False if wf_dict['mode'] == 'dos' and wf_dict['kpath'] not in ('auto', 'skip'): error = 'ERROR: you specified the DOS mode but provided a non default kpath argument' - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM - if wf_dict['kpoints_number'] is not None and wf_dict['kpoints_number'] is not None: + if wf_dict['kpoints_number'] is not None and wf_dict['kpoints_distance'] is not None: error = 'ERROR: Only provide either the distance or number for the kpoints' - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM def change_fleurinp(self): @@ -242,17 +251,16 @@ def change_fleurinp(self): self.control_end_wc(error) return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED - if listname is None: - if wf_dict.get('mode') == 'band': - listname = 'path-2' + if listname is None and wf_dict['mode'] == 'band': + listname = 'path-2' if nkpts is None and distance is None: nkpts = 500 if 'kpoints' in self.inputs: - fleurmode.set_kpointsdata(self.inputs.kpoints, switch=True) - - if kpath == 'auto': + kpoint_type = 'path' if wf_dict['mode'] == 'band' else 'mesh' + fleurmode.set_kpointsdata(self.inputs.kpoints, switch=True, kpoint_type=kpoint_type) + elif kpath == 'auto': if fleurin.inp_version >= '0.32' and listname is not None: fleurmode.switch_kpointset(listname) elif isinstance(kpath, dict): @@ -264,7 +272,7 @@ def change_fleurinp(self): raise ValueError('set_kpath is only supported for inputs up to Max4') elif kpath == 'seek': #Use aiida functionality - struc = fleurin.get_structuredata() + struc = fleurin.get_structuredata_ncf() if distance is not None: output = get_explicit_kpoints_path(struc, reference_distance=distance) @@ -286,10 +294,10 @@ def change_fleurinp(self): fleurmode.set_kpointsdata(output['explicit_kpoints'], switch=True) elif kpath == 'skip': - return + pass else: #Use ase - struc = fleurin.get_structuredata() + struc = fleurin.get_structuredata_ncf() path = bandpath(kpath, cell=struc.cell, npoints=nkpts, density=distance) @@ -315,11 +323,10 @@ def change_fleurinp(self): emin = wf_dict['emin'] emax = wf_dict['emax'] - if fleurin.inp_version < '0.32': - if wf_dict.get('mode') == 'dos': - fleurmode.set_inpchanges({'ndir': -1}) + if fleurin.inp_version < '0.32' and wf_dict['mode'] == 'dos': + fleurmode.set_inpchanges({'ndir': -1}) - if wf_dict.get('mode') == 'dos': + if wf_dict['mode'] == 'dos': change_dict = {'dos': True, 'minEnergy': emin, 'maxEnergy': emax, 'sigma': sigma} else: change_dict = {'band': True, 'minEnergy': emin, 'maxEnergy': emax, 'sigma': sigma} @@ -386,6 +393,10 @@ def banddos_after_scf(self): return status fleurin = self.ctx.fleurinp_banddos + if fleurin is None: + error = ('ERROR: Creating BandDOS Fleurinp failed for an unknown reason') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # Do not copy mixing_history* files from the parent settings = {'remove_from_remotecopy_list': ['mixing_history*']} @@ -433,6 +444,10 @@ def banddos_wo_scf(self): return status fleurin = self.ctx.fleurinp_banddos + if fleurin is None: + error = ('ERROR: Creating BandDOS Fleurinp failed for an unknown reason') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # Do not copy mixing_history* files from the parent settings = {'remove_from_remotecopy_list': ['mixing_history*']} @@ -471,11 +486,11 @@ def return_results(self): ''' # TODO more here self.report('BandDOS workflow Done') - self.report(f'A bandstructure was calculated and is found under pk={self.ctx.banddos_calc.pk}, ' - f'calculation {self.ctx.banddos_calc}') from aiida_fleur.tools.common_fleur_wf import find_last_submitted_calcjob if self.ctx.banddos_calc: + self.report(f'A bandstructure/DOS was calculated and is found under pk={self.ctx.banddos_calc.pk}, ' + f'calculation {self.ctx.banddos_calc}') try: last_calc_uuid = find_last_submitted_calcjob(self.ctx.banddos_calc) except NotExistent: @@ -499,7 +514,7 @@ def return_results(self): #check if band file exists: if not succesful = False #TODO be careful with general bands.X - bandfiles = ['bands.1', 'bands.2', 'banddos.hdf'] + bandfiles = ['bands.1', 'bands.2', 'banddos.hdf', 'Local.1', 'Local.2'] bandfile_res = [] if retrieved: @@ -509,18 +524,21 @@ def return_results(self): if name in bandfile_res: self.ctx.successful = True if not self.ctx.successful: - self.report('!NO bandstructure file was found, something went wrong!') + self.report('!NO bandstructure/DOS file was found, something went wrong!') # # get efermi from last calculation scf_results = None efermi_scf = 0 bandgap_scf = 0 if 'remote' in self.inputs: - for w in self.inputs.remote.get_incoming().all(): - if isinstance(w.node, CalcJobNode): - scf_results = load_node(w.node.pk).res - efermi_scf = scf_results.fermi_energy - bandgap_scf = scf_results.bandgap + scf_results = self.inputs.remote.creator.res + elif 'scf' in self.inputs: + if self.ctx.scf and self.ctx.scf.is_finished_ok: + scf_results = self.ctx.scf.outputs.last_calc.output_parameters.dict + + if scf_results is not None: + efermi_scf = scf_results.fermi_energy + bandgap_scf = scf_results.bandgap efermi_band = last_calc_out_dict.get('fermi_energy', None) bandgap_band = last_calc_out_dict.get('bandgap', None) @@ -539,7 +557,6 @@ def return_results(self): outputnode_dict['Warnings'] = self.ctx.warnings outputnode_dict['successful'] = self.ctx.successful outputnode_dict['last_calc_uuid'] = last_calc_uuid - outputnode_dict['last_calc_pk'] = self.ctx.banddos_calc.pk outputnode_dict['mode'] = self.ctx.wf_dict.get('mode') outputnode_dict['fermi_energy_band'] = efermi_band outputnode_dict['bandgap_band'] = bandgap_band diff --git a/aiida_fleur/workflows/base_fleur.py b/aiida_fleur/workflows/base_fleur.py index 1de5e9b47..077776b5a 100644 --- a/aiida_fleur/workflows/base_fleur.py +++ b/aiida_fleur/workflows/base_fleur.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -16,49 +15,29 @@ allows to add scenarios to restart a calculation in an automatic way if an expected failure occurred. """ -from __future__ import absolute_import -import six - from aiida import orm from aiida.common import AttributeDict from aiida.engine import while_ -from aiida.plugins import CalculationFactory, DataFactory -from aiida_fleur.common.workchain.base.restart import BaseRestartWorkChain +from aiida.engine.processes.workchains import BaseRestartWorkChain +from aiida.engine.processes.workchains.utils import process_handler, ProcessHandlerReport + from aiida_fleur.tools.common_fleur_wf import optimize_calc_options -from aiida_fleur.common.workchain.utils import register_error_handler, ErrorHandlerReport -from aiida_fleur.calculation.fleur import FleurCalculation as FleurProcess -from aiida_fleur.data.fleurinp import FleurinpData +from aiida_fleur.calculation.fleur import FleurCalculation class FleurBaseWorkChain(BaseRestartWorkChain): """Workchain to run a FLEUR calculation with automated error handling and restarts""" - _workflowversion = '0.1.1' - - _calculation_class = FleurProcess - # _error_handler_entry_point = 'aiida_fleur.workflow_error_handlers.pw.base' + _workflowversion = '0.2.0' + _process_class = FleurCalculation @classmethod def define(cls, spec): super().define(spec) - spec.input('code', valid_type=orm.Code, help='The FLEUR code.') - spec.input('parent_folder', - valid_type=orm.RemoteData, - required=False, - help='An optional working directory of a previously completed calculation to ' - 'restart from.') - spec.input('settings', - valid_type=orm.Dict, - required=False, - help='Optional parameters to affect the way the calculation job and the parsing' - ' are performed.') + + spec.expose_inputs(FleurCalculation, exclude=('metadata.options',)) spec.input('options', valid_type=orm.Dict, help='Optional parameters to set up computational details.') - spec.input('fleurinpdata', valid_type=FleurinpData, help='Optional parameter set up a ready-to-use fleurinp.') - spec.input('description', - valid_type=six.string_types, - required=False, - non_db=True, - help='Calculation description.') - spec.input('label', valid_type=six.string_types, required=False, non_db=True, help='Calculation label.') + spec.input('description', valid_type=str, required=False, non_db=True, help='Calculation description.') + spec.input('label', valid_type=str, required=False, non_db=True, help='Calculation label.') spec.input( 'add_comp_para', valid_type=orm.Dict, @@ -77,18 +56,14 @@ def define(cls, spec): spec.outline( cls.setup, cls.validate_inputs, - while_(cls.should_run_calculation)( - cls.run_calculation, - cls.inspect_calculation, + while_(cls.should_run_process)( + cls.run_process, + cls.inspect_process, ), cls.results, ) - spec.output('output_parameters', valid_type=orm.Dict, required=False) - spec.output('output_params_complex', valid_type=orm.Dict, required=False) - spec.output('relax_parameters', valid_type=orm.Dict, required=False) - spec.output('retrieved', valid_type=orm.FolderData, required=False) - spec.output('remote_folder', valid_type=orm.RemoteData, required=False) + spec.expose_outputs(FleurCalculation) spec.output('final_calc_uuid', valid_type=orm.Str, required=False) spec.exit_code(311, @@ -96,6 +71,7 @@ def define(cls, spec): message='FLEUR calculation failed because an atom spilled to the' 'vacuum during relaxation') spec.exit_code(313, 'ERROR_MT_RADII_RELAX', message='Overlapping MT-spheres during relaxation.') + spec.exit_code(388, 'ERROR_TIME_LIMIT_NO_SOLUTION', message='Computational resources are not optimal.') spec.exit_code(389, 'ERROR_MEMORY_ISSUE_NO_SOLUTION', message='Computational resources are not optimal.') spec.exit_code(390, 'ERROR_NOT_OPTIMAL_RESOURCES', message='Computational resources are not optimal.') spec.exit_code(399, @@ -109,11 +85,7 @@ def validate_inputs(self): Also define dictionary `inputs` in the context, that will contain the inputs for the calculation that will be launched in the `run_calculation` step. """ - self.ctx.inputs = AttributeDict({ - 'code': self.inputs.code, - 'fleurinpdata': self.inputs.fleurinpdata, - 'metadata': AttributeDict() - }) + self.ctx.inputs = AttributeDict(self.exposed_inputs(FleurCalculation)) self.ctx.max_queue_nodes = self.inputs.add_comp_para['max_queue_nodes'] self.ctx.max_queue_wallclock_sec = self.inputs.add_comp_para['max_queue_wallclock_sec'] @@ -122,9 +94,6 @@ def validate_inputs(self): self.ctx.optimize_resources = input_options.pop('optimize_resources', True) self.ctx.inputs.metadata.options = input_options - if 'parent_folder' in self.inputs: - self.ctx.inputs.parent_folder = self.inputs.parent_folder - if 'description' in self.inputs: self.ctx.inputs.metadata.description = self.inputs.description else: @@ -134,11 +103,6 @@ def validate_inputs(self): else: self.ctx.inputs.metadata.label = '' - if 'settings' in self.inputs: - self.ctx.inputs.settings = self.inputs.settings.get_dict() - else: - self.ctx.inputs.settings = {} - if not self.ctx.optimize_resources: self.ctx.can_be_optimised = False # set this for handlers to not change resources return @@ -203,34 +167,33 @@ def check_kpts(self): self.ctx.inputs.metadata.options['environment_variables'] = {} self.ctx.inputs.metadata.options['environment_variables']['OMP_NUM_THREADS'] = str(adv_omp_per_mpi) - -@register_error_handler(FleurBaseWorkChain, 1) -def _handle_general_error(self, calculation): - """ - Calculation failed for unknown reason. - """ - if calculation.exit_status in FleurProcess.get_exit_statuses([ - 'ERROR_FLEUR_CALC_FAILED', 'ERROR_MT_RADII', 'ERROR_NO_RETRIEVED_FOLDER', 'ERROR_OPENING_OUTPUTS', - 'ERROR_NO_OUTXML', 'ERROR_XMLOUT_PARSING_FAILED', 'ERROR_RELAX_PARSING_FAILED' - ]): + @process_handler(priority=1, + exit_codes=[ + FleurCalculation.exit_codes.ERROR_FLEUR_CALC_FAILED, + FleurCalculation.exit_codes.ERROR_MT_RADII, + FleurCalculation.exit_codes.ERROR_NO_RETRIEVED_FOLDER, + FleurCalculation.exit_codes.ERROR_OPENING_OUTPUTS, + FleurCalculation.exit_codes.ERROR_NO_OUTXML, + FleurCalculation.exit_codes.ERROR_XMLOUT_PARSING_FAILED, + FleurCalculation.exit_codes.ERROR_RELAX_PARSING_FAILED, + FleurCalculation.exit_codes.ERROR_MISSING_DEPENDENCY, + ]) + def _handle_general_error(self, calculation): + """ + Calculation failed for unknown reason. + """ self.ctx.restart_calc = calculation self.ctx.is_finished = True self.report('Calculation failed for a reason that can not be resolved automatically') self.results() - return ErrorHandlerReport(True, True, self.exit_codes.ERROR_SOMETHING_WENT_WRONG) - else: - raise ValueError('Calculation failed for unknown reason, please register the ' - 'corresponding exit code in this error handler') - + return ProcessHandlerReport(True, self.exit_codes.ERROR_SOMETHING_WENT_WRONG) -@register_error_handler(FleurBaseWorkChain, 48) -def _handle_dirac_equation(self, calculation): - """ - Sometimes relaxation calculation fails with Diraq problem which is usually caused by - problems with reusing charge density. In this case we resubmit the calculation, dropping the input cdn. - """ - - if calculation.exit_status in FleurProcess.get_exit_statuses(['ERROR_DROP_CDN']): + @process_handler(priority=48, exit_codes=FleurCalculation.exit_codes.ERROR_DROP_CDN) + def _handle_dirac_equation(self, calculation): + """ + Sometimes relaxation calculation fails with Diraq problem which is usually caused by + problems with reusing charge density. In this case we resubmit the calculation, dropping the input cdn. + """ # try to drop remote folder and see if it helps is_fleurinp_from_relax = False @@ -244,50 +207,45 @@ def _handle_dirac_equation(self, calculation): self.ctx.is_finished = False self.report('Calculation seems to fail due to corrupted charge density (can happen' 'during relaxation). I drop cdn from previous step') - return ErrorHandlerReport(True, True) + return ProcessHandlerReport(True) self.ctx.restart_calc = calculation self.ctx.is_finished = True - self.report('Can not drop charge density. If I drop the remote folder, there will be' 'no inp.xml') + self.report('Can not drop charge density. If I drop the remote folder, there will be no inp.xml') self.results() - return ErrorHandlerReport(True, True, self.exit_codes.ERROR_SOMETHING_WENT_WRONG) + return ProcessHandlerReport(True, self.exit_codes.ERROR_SOMETHING_WENT_WRONG) + @process_handler(priority=52, exit_codes=FleurCalculation.exit_codes.ERROR_VACUUM_SPILL_RELAX) + def _handle_vacuum_spill_error(self, calculation): + """ + Calculation failed for unknown reason. + """ -@register_error_handler(FleurBaseWorkChain, 52) -def _handle_vacuum_spill_error(self, calculation): - """ - Calculation failed for unknown reason. - """ - if calculation.exit_status in FleurProcess.get_exit_statuses(['ERROR_VACUUM_SPILL_RELAX']): self.ctx.restart_calc = calculation self.ctx.is_finished = True self.report('FLEUR calculation failed because an atom spilled to the vacuum during' 'relaxation. Can be fixed via RelaxBaseWorkChain.') self.results() - return ErrorHandlerReport(True, True, self.exit_codes.ERROR_VACUUM_SPILL_RELAX) + return ProcessHandlerReport(True, self.exit_codes.ERROR_VACUUM_SPILL_RELAX) - -@register_error_handler(FleurBaseWorkChain, 51) -def _handle_mt_relax_error(self, calculation): - """ - Calculation failed for unknown reason. - """ - if calculation.exit_status in FleurProcess.get_exit_statuses(['ERROR_MT_RADII_RELAX']): + @process_handler(priority=51, exit_codes=FleurCalculation.exit_codes.ERROR_MT_RADII_RELAX) + def _handle_mt_relax_error(self, calculation): + """ + Calculation failed for unknown reason. + """ self.ctx.restart_calc = calculation self.ctx.is_finished = True - self.report('FLEUR calculation failed due to MT overlap.' ' Can be fixed via RelaxBaseWorkChain') + self.report('FLEUR calculation failed due to MT overlap. Can be fixed via RelaxBaseWorkChain') self.results() - return ErrorHandlerReport(True, True, self.exit_codes.ERROR_MT_RADII_RELAX) - + return ProcessHandlerReport(True, self.exit_codes.ERROR_MT_RADII_RELAX) -@register_error_handler(FleurBaseWorkChain, 50) -def _handle_not_enough_memory(self, calculation): - """ - Calculation failed due to lack of memory. - Probably works for JURECA only, has to be tested for other systems. - """ + @process_handler(priority=50, exit_codes=FleurCalculation.exit_codes.ERROR_NOT_ENOUGH_MEMORY) + def _handle_not_enough_memory(self, calculation): + """ + Calculation failed due to lack of memory. + Probably works for JURECA only, has to be tested for other systems. + """ - if calculation.exit_status in FleurProcess.get_exit_statuses(['ERROR_NOT_ENOUGH_MEMORY']): if self.ctx.can_be_optimised: self.ctx.restart_calc = None self.ctx.is_finished = False @@ -306,35 +264,33 @@ def _handle_not_enough_memory(self, calculation): if 'settings' not in self.ctx.inputs: self.ctx.inputs.settings = {} else: - self.ctx.inputs.settings = self.inputs.settings.get_dict() - self.ctx.inputs.settings.setdefault('remove_from_remotecopy_list', []).append('mixing_history*') - - return ErrorHandlerReport(True, True) + self.ctx.inputs.settings = self.ctx.inputs.settings.get_dict() + self.ctx.inputs.settings.setdefault('remove_from_remotecopy_list', []) + if 'mixing_history*' not in self.ctx.inputs.settings['remove_from_remotecopy_list']: + self.ctx.inputs.settings['remove_from_remotecopy_list'].append('mixing_history*') + return ProcessHandlerReport(True) else: self.ctx.restart_calc = calculation self.ctx.is_finished = True self.report('I am not allowed to optimize your settings. Consider providing at least' 'num_machines and num_mpiprocs_per_machine') self.results() - return ErrorHandlerReport(True, True, self.exit_codes.ERROR_MEMORY_ISSUE_NO_SOLUTION) - - -@register_error_handler(FleurBaseWorkChain, 47) -def _handle_time_limits(self, calculation): - """ - If calculation fails due to time limits, we simply resubmit it. - """ - from aiida.common.exceptions import NotExistent + return ProcessHandlerReport(True, self.exit_codes.ERROR_MEMORY_ISSUE_NO_SOLUTION) - if calculation.exit_status in FleurProcess.get_exit_statuses(['ERROR_TIME_LIMIT']): + @process_handler(priority=47, exit_codes=FleurCalculation.exit_codes.ERROR_TIME_LIMIT) + def _handle_time_limits(self, calculation): + """ + If calculation fails due to time limits, we simply resubmit it. + """ + from aiida.common.exceptions import NotExistent # if previous calculation failed for the same reason, do not restart try: prev_calculation_remote = calculation.get_incoming().get_node_by_label('parent_folder') prev_calculation_status = prev_calculation_remote.get_incoming().all()[-1].node.exit_status - if prev_calculation_status in FleurProcess.get_exit_statuses(['ERROR_TIME_LIMIT']): + if prev_calculation_status in FleurCalculation.get_exit_statuses(['ERROR_TIME_LIMIT']): self.ctx.is_finished = True - return ErrorHandlerReport(True, True) + return ProcessHandlerReport(True) except NotExistent: pass @@ -356,6 +312,7 @@ def _handle_time_limits(self, calculation): # resubmit providing inp.xml and cdn from the remote folder self.ctx.is_finished = False + check_remote = False if 'fleurinpdata' in self.ctx.inputs: modes = self.ctx.inputs.fleurinpdata.get_fleur_modes() @@ -363,8 +320,22 @@ def _handle_time_limits(self, calculation): # in modes listed above it makes no sense copying cdn.hdf self.ctx.inputs.parent_folder = remote del self.ctx.inputs.fleurinpdata + check_remote = True else: # it is harder to extract modes in this case - simply try to reuse cdn.hdf and hope it works self.ctx.inputs.parent_folder = remote - - return ErrorHandlerReport(True, True) + check_remote = True + + if check_remote: + #If no charge density file is available to restart from the calculation will except + #with a not nice error message. So we try to catch these cases to produce a nice error message + retrieved_filenames = calculation.get_outgoing().get_node_by_label('retrieved').list_object_names() + if all(file not in retrieved_filenames for file in ( + 'cdn_last.hdf', + 'cdn1', + )): + self.report( + 'FleurCalculation failed due to time limits and no charge density file is available. Aborting!') + return ProcessHandlerReport(True, self.exit_codes.ERROR_TIME_LIMIT_NO_SOLUTION) + + return ProcessHandlerReport(True) diff --git a/aiida_fleur/workflows/base_relax.py b/aiida_fleur/workflows/base_relax.py index a1ac92b84..3472c0a10 100644 --- a/aiida_fleur/workflows/base_relax.py +++ b/aiida_fleur/workflows/base_relax.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -16,16 +15,17 @@ allows to add scenarios to restart a calculation in an automatic way if an expected failure occurred. """ -from __future__ import absolute_import -import six from aiida.common import AttributeDict from aiida.common.exceptions import ValidationError from aiida.engine import while_ -from aiida.orm import load_node, Dict +from aiida.orm import load_node, Dict, WorkChainNode from aiida.plugins import WorkflowFactory, DataFactory -from aiida_fleur.common.workchain.base.restart import BaseRestartWorkChain -from aiida_fleur.common.workchain.utils import register_error_handler, ErrorHandlerReport +from aiida.engine.processes.workchains import BaseRestartWorkChain +from aiida.engine.processes.workchains.utils import process_handler, ProcessHandlerReport + +from aiida_fleur.data.fleurinpmodifier import modify_fleurinpdata +from aiida_fleur.tools.common_fleur_wf import find_last_submitted_workchain # pylint: disable=invalid-name RelaxProcess = WorkflowFactory('fleur.relax') @@ -35,29 +35,24 @@ class FleurBaseRelaxWorkChain(BaseRestartWorkChain): """Workchain to run Relax WorkChain with automated error handling and restarts""" - _workflowversion = '0.1.2' + _workflowversion = '0.3.0' - _calculation_class = RelaxProcess - # _error_handler_entry_point = 'aiida_fleur.workflow_error_handlers.pw.base' + _process_class = RelaxProcess @classmethod def define(cls, spec): super().define(spec) spec.expose_inputs(RelaxProcess) - spec.input('description', - valid_type=six.string_types, - required=False, - non_db=True, - help='Calculation description.') - spec.input('label', valid_type=six.string_types, required=False, non_db=True, help='Calculation label.') + spec.input('description', valid_type=str, required=False, non_db=True, help='Calculation description.') + spec.input('label', valid_type=str, required=False, non_db=True, help='Calculation label.') spec.outline( cls.setup, cls.validate_inputs, - while_(cls.should_run_calculation)( + while_(cls.should_run_process)( cls.set_pop_shift, - cls.run_calculation, - cls.inspect_calculation, + cls.run_process, + cls.inspect_process, cls.pop_non_stacking_inpxml_changes, ), cls.results, @@ -135,53 +130,49 @@ def pop_non_stacking_inpxml_changes(self): wf_param['inpxml_changes'] = new_changes self.ctx.inputs.scf.wf_parameters = Dict(dict=wf_param) + # @process_handler(priority=50, exit_codes=RelaxProcess.exit_codes.ERROR_DID_NOT_RELAX) + # def _handle_not_conv_error(self, calculation): + # """ + # Calculation failed for unknown reason. + # """ + + # self.ctx.is_finished = False + # self.report('Relax WC did not lead to convergence, submit next RelaxWC') + # last_scf_calc = load_node(calculation.outputs.output_relax_wc_para.get_dict()['last_scf_wc_uuid']) + # last_fleur_calc = last_scf_calc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid'] + # last_fleur_calc = load_node(last_fleur_calc) + # remote = last_fleur_calc.get_outgoing().get_node_by_label('remote_folder') + # if 'wf_parameters' in self.ctx.inputs: + # parameters = self.ctx.inputs.wf_parameters + # run_final = parameters.get_dict().get('run_final_scf', False) + # else: + # run_final = False + + # self.ctx.inputs.scf.remote_data = remote + # if 'structure' in self.ctx.inputs.scf: + # del self.ctx.inputs.scf.structure + # if 'inpgen' in self.ctx.inputs.scf: + # if run_final: + # self.ctx.inputs.final_scf.inpgen = self.ctx.inputs.scf.inpgen + # del self.ctx.inputs.scf.inpgen + # if 'calc_parameters' in self.ctx.inputs.scf: + # if run_final and 'calc_parameters' not in self.ctx.inputs.final_scf: + # self.ctx.inputs.final_scf.calc_parameters = self.ctx.inputs.scf.calc_parameters + # del self.ctx.inputs.scf.calc_parameters + + # return ProcessHandlerReport(True) + + @process_handler(priority=49, exit_codes=RelaxProcess.exit_codes.ERROR_SWITCH_BFGS) + def _handle_switch_to_bfgs(self, calculation): + """ + SCF can be switched to BFGS. For now cdn and relax.xml are kept because the current progress is + treated as successful. + """ -# @register_error_handler(FleurBaseRelaxWorkChain, 50) -# def _handle_not_conv_error(self, calculation): -# """ -# Calculation failed for unknown reason. -# """ -# if calculation.exit_status in RelaxProcess.get_exit_statuses(['ERROR_DID_NOT_RELAX']): -# self.ctx.is_finished = False -# self.report('Relax WC did not lead to convergence, submit next RelaxWC') -# last_scf_calc = load_node(calculation.outputs.output_relax_wc_para.get_dict()['last_scf_wc_uuid']) -# last_fleur_calc = last_scf_calc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid'] -# last_fleur_calc = load_node(last_fleur_calc) -# remote = last_fleur_calc.get_outgoing().get_node_by_label('remote_folder') -# if 'wf_parameters' in self.ctx.inputs: -# parameters = self.ctx.inputs.wf_parameters -# run_final = parameters.get_dict().get('run_final_scf', False) -# else: -# run_final = False - -# self.ctx.inputs.scf.remote_data = remote -# if 'structure' in self.ctx.inputs.scf: -# del self.ctx.inputs.scf.structure -# if 'inpgen' in self.ctx.inputs.scf: -# if run_final: -# self.ctx.inputs.final_scf.inpgen = self.ctx.inputs.scf.inpgen -# del self.ctx.inputs.scf.inpgen -# if 'calc_parameters' in self.ctx.inputs.scf: -# if run_final and 'calc_parameters' not in self.ctx.inputs.final_scf: -# self.ctx.inputs.final_scf.calc_parameters = self.ctx.inputs.scf.calc_parameters -# del self.ctx.inputs.scf.calc_parameters - -# return ErrorHandlerReport(True, True) - - -@register_error_handler(FleurBaseRelaxWorkChain, 49) -def _handle_switch_to_bfgs(self, calculation): - """ - SCF can be switched to BFGS. For now cdn and relax.xml are kept because the current progress is - treated as successful. - """ - if calculation.exit_status in RelaxProcess.get_exit_statuses(['ERROR_SWITCH_BFGS']): self.ctx.is_finished = False self.report('It is time to switch from straight to BFGS relaxation') last_scf_calc = load_node(calculation.outputs.output_relax_wc_para.get_dict()['last_scf_wc_uuid']) - last_fleur_calc = last_scf_calc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid'] - last_fleur_calc = load_node(last_fleur_calc) - remote = last_fleur_calc.get_outgoing().get_node_by_label('remote_folder') + remote = last_scf_calc.outputs.last_calc.remote_folder if 'wf_parameters' in self.ctx.inputs: parameters = self.ctx.inputs.wf_parameters run_final = parameters.get_dict().get('run_final_scf', False) @@ -205,34 +196,33 @@ def _handle_switch_to_bfgs(self, calculation): self.ctx.inputs.final_scf.calc_parameters = self.ctx.inputs.scf.calc_parameters del self.ctx.inputs.scf.calc_parameters - return ErrorHandlerReport(True, True) - + return ProcessHandlerReport(True) + + @process_handler(priority=1, + exit_codes=[ + RelaxProcess.exit_codes.ERROR_INVALID_INPUT_PARAM, + RelaxProcess.exit_codes.ERROR_SCF_FAILED, + RelaxProcess.exit_codes.ERROR_NO_RELAX_OUTPUT, + RelaxProcess.exit_codes.ERROR_NO_SCF_OUTPUT, + RelaxProcess.exit_codes.ERROR_DID_NOT_RELAX, + ]) + def _handle_general_error(self, calculation): + """ + Calculation failed for a reason that can not be fixed automatically. + """ -@register_error_handler(FleurBaseRelaxWorkChain, 1) -def _handle_general_error(self, calculation): - """ - Calculation failed for a reason that can not be fixed automatically. - """ - if calculation.exit_status in RelaxProcess.get_exit_statuses([ - 'ERROR_INVALID_INPUT_PARAM', 'ERROR_SCF_FAILED', 'ERROR_NO_RELAX_OUTPUT', 'ERROR_NO_SCF_OUTPUT', - 'ERROR_DID_NOT_RELAX' - ]): self.ctx.restart_calc = calculation self.ctx.is_finished = True self.report('Calculation failed for a reason that can not be fixed automatically') self.results() - return ErrorHandlerReport(True, True, self.exit_codes.ERROR_SOMETHING_WENT_WRONG) - else: - raise ValueError('Calculation failed for unknown reason, please register the ' - 'corresponding exit code in this error handler') + return ProcessHandlerReport(True, self.exit_codes.ERROR_SOMETHING_WENT_WRONG) + @process_handler(priority=100, exit_codes=RelaxProcess.exit_codes.ERROR_VACUUM_SPILL_RELAX) + def _handle_vacuum_spill(self, calculation): + """ + Calculation failed because atom spilled to the vacuum region. + """ -@register_error_handler(FleurBaseRelaxWorkChain, 100) -def _handle_vacuum_spill(self, calculation): - """ - Calculation failed because atom spilled to the vacuum region. - """ - if calculation.exit_status in RelaxProcess.get_exit_statuses(['ERROR_VACUUM_SPILL_RELAX']): if 'remote_data' in self.ctx.inputs.scf: inputs = find_inputs_relax(self.ctx.inputs.scf.remote_data) del self.ctx.inputs.scf.remote_data @@ -255,17 +245,14 @@ def _handle_vacuum_spill(self, calculation): self.ctx.use_stashed_shift_methods = True self.ctx.fixing_methods = [('shift_value', {'change_dict': {'dTilda': 0.2, 'dVac': 0.2}})] - return ErrorHandlerReport(True, True) + return ProcessHandlerReport(True) + @process_handler(priority=101, exit_codes=RelaxProcess.exit_codes.ERROR_MT_RADII_RELAX) + def _handle_mt_overlap(self, calculation): + """ + Calculation failed because MT overlapped during calculation. + """ -@register_error_handler(FleurBaseRelaxWorkChain, 101) -def _handle_mt_overlap(self, calculation): - """ - Calculation failed because MT overlapped during calculation. - """ - from aiida_fleur.tools.common_fleur_wf import find_last_submitted_workchain - from aiida_fleur.data.fleurinpmodifier import modify_fleurinpdata - if calculation.exit_status in RelaxProcess.get_exit_statuses(['ERROR_MT_RADII_RELAX']): if 'remote_data' in self.ctx.inputs.scf: inputs = find_inputs_relax(self.ctx.inputs.scf.remote_data) del self.ctx.inputs.scf.remote_data @@ -279,8 +266,7 @@ def _handle_mt_overlap(self, calculation): last_scf_wc_uuid = calculation.outputs.output_relax_wc_para.get_dict()['last_scf_wc_uuid'] last_scf = load_node(last_scf_wc_uuid) - last_fleur = load_node(last_scf.outputs.output_scf_wc_para.get_dict()['last_calc_uuid']) - error_params = last_fleur.outputs.error_params.get_dict() + error_params = last_scf.outputs.last_calc.error_params.get_dict() label1 = int(error_params['overlapped_indices'][0]) label2 = int(error_params['overlapped_indices'][1]) value = -(float(error_params['overlaping_value']) + 0.01) / 2 @@ -319,14 +305,14 @@ def _handle_mt_overlap(self, calculation): self.report('MT radii might be too large. I reduce them.') self.ctx.fixing_methods = [('shift_value_species_label', { - 'label': '{: >20}'.format(label1), + 'label': f'{label1: >20}', 'att_name': 'radius', 'value': value, 'mode': 'abs' })] self.ctx.fixing_methods.append(('shift_value_species_label', { - 'label': '{: >20}'.format(label2), + 'label': f'{label2: >20}', 'att_name': 'radius', 'value': value, 'mode': 'abs' @@ -338,7 +324,7 @@ def _handle_mt_overlap(self, calculation): wf_para_dict['force_dict']['forcemix'] = self.ctx.initial_mixing self.ctx.inputs.scf.wf_parameters = Dict(dict=wf_para_dict) - return ErrorHandlerReport(True, True) + return ProcessHandlerReport(True) def find_inputs_relax(remote_node): @@ -346,7 +332,6 @@ def find_inputs_relax(remote_node): Finds the original inputs of the relaxation workchain which can be either FleurinpData or structure+inpgen+calc_param. """ - from aiida.orm import WorkChainNode inc_nodes = remote_node.get_incoming().all() for link in inc_nodes: if isinstance(link.node, WorkChainNode): diff --git a/aiida_fleur/workflows/cfcoeff.py b/aiida_fleur/workflows/cfcoeff.py new file mode 100644 index 000000000..2ba05b21e --- /dev/null +++ b/aiida_fleur/workflows/cfcoeff.py @@ -0,0 +1,1060 @@ +############################################################################### +# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # +# All rights reserved. # +# This file is part of the AiiDA-FLEUR package. # +# # +# The code is hosted on GitHub at https://github.com/JuDFTteam/aiida-fleur # +# For further information on the license, see the LICENSE.txt file # +# For further information please visit http://www.flapw.de or # +# http://aiida-fleur.readthedocs.io/en/develop/ # +############################################################################### +""" + In this module you find the workflow 'FleurCFCoeffWorkChain' for calculating + the 4f crystal field coefficients +""" +from aiida.engine import WorkChain, ToContext, ExitCode +from aiida.engine import calcfunction as cf +from aiida.common import AttributeDict +from aiida.common.exceptions import NotExistent +from aiida import orm +from aiida.common.constants import elements as PeriodicTableElements + +from aiida_fleur.tools.StructureData_util import replace_element, mark_atoms, get_atomtype_site_symmetry +from aiida_fleur.tools.common_fleur_wf import get_inputs_fleur +from aiida_fleur.data.fleurinpmodifier import FleurinpModifier +from aiida_fleur.calculation.fleur import FleurCalculation + +from aiida_fleur.workflows.scf import FleurScfWorkChain +from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain +from aiida_fleur.workflows.orbcontrol import FleurOrbControlWorkChain + +from masci_tools.tools.cf_calculation import CFCalculation, CFCoefficient +from masci_tools.util.schema_dict_util import eval_simple_xpath, tag_exists + +import h5py +from lxml import etree +import numpy as np + + +def reconstruct_cfcoeffcients(output_dict, atomtype=None): + """ + Reconstruct the CFCoefficient list from the output dictionary + of the FleurCFCoeffWorkChain + + :param output_dict: output dictionary node or the corresponding + dictionary + :param atomtype: int of the atomtype to reconstruct the coefficients for + """ + if isinstance(output_dict, orm.Dict): + output_dict = output_dict.get_dict() + + if atomtype is not None and not isinstance(atomtype, str): + atomtype = str(atomtype) + + multiple_atomtypes = all('/' not in key for key in output_dict['cf_coefficients_spin_up']) + + if atomtype is None and multiple_atomtypes: + raise ValueError('atomtype not specified') + + if multiple_atomtypes and atomtype not in output_dict['cf_coefficients_spin_up']: + raise ValueError(f'Atomtype {atomtype} not available') + + spin_up = output_dict['cf_coefficients_spin_up'] + spin_down = output_dict['cf_coefficients_spin_down'] + spin_up_imag = output_dict.get('cf_coefficients_spin_up_imag', {}) + spin_down_imag = output_dict.get('cf_coefficients_spin_down_imag', {}) + + convention = output_dict['cf_coefficients_convention'] + unit = output_dict['cf_coefficients_units'] + + if multiple_atomtypes: + spin_up = spin_up[atomtype] + spin_down = spin_down[atomtype] + spin_up_imag = spin_up_imag.get(atomtype, {}) + spin_down_imag = spin_down_imag.get(atomtype, {}) + + coefficients = [] + for key in spin_up: + l, m = key.split('/', maxsplit=1) + up = spin_up[key] + if key in spin_up_imag: + up = up + 1j * spin_up_imag[key] + down = spin_down[key] + if key in spin_down_imag: + down = down + 1j * spin_down_imag[key] + + coefficients.append(CFCoefficient(l=l, m=m, spin_up=up, spin_down=down, unit=unit, convention=convention)) + + return coefficients + + +def reconstruct_cfcalculation(charge_densities, potentials, atomtype, **kwargs): + """ + Reconstruct the CFCalculation instance from the outputs of the + FleurCFCoeffWorkChain + """ + + radial_meshes = {'cdn': charge_densities.get_x()[1], 'pot': potentials.get_x()[1]} + names, cdn_array, _ = zip(*charge_densities.get_y()) + if f'atomtype-{atomtype}' not in names: + raise ValueError(f'Atomtype {atomtype} not available') + density = cdn_array[names.index(f'atomtype-{atomtype}')] + + names, pot_array, _ = zip(*potentials.get_y()) + + pot_dict = {} + for l in range(0, 7): + for m in range(-l, l + 1): + if f'atomtype-{atomtype}-{l}/{m}-up' in names: + p = [pot_array[names.index(f'atomtype-{atomtype}-{l}/{m}-up')]] + if f'atomtype-{atomtype}-{l}/{m}-down' in names: + p.append(pot_array[names.index(f'atomtype-{atomtype}-{l}/{m}-down')]) + pot_dict[(l, m)] = np.array(p) + + cfcalc = CFCalculation.from_arrays(density, potentials=pot_dict, radial_mesh=radial_meshes, **kwargs) + + return cfcalc + + +class FleurCFCoeffWorkChain(WorkChain): + """ + Workflow for calculating rare-earth crystal field coefficients + """ + _workflowversion = '0.2.0' + + _wf_default = { + 'element': '', + 'rare_earth_analogue': False, + 'analogue_element': 'Y', + 'replace_all': True, + 'soc_off': True, + 'convert_to_stevens': True, + } + + _CF_GROUP_LABEL = '89999' + + @classmethod + def define(cls, spec): + super().define(spec) + spec.expose_inputs(FleurScfWorkChain, + namespace='scf_rare_earth_analogue', + exclude=('structure', 'fleurinp'), + namespace_options={ + 'required': False, + 'populate_defaults': False + }) + spec.expose_inputs(FleurScfWorkChain, + namespace='scf', + namespace_options={ + 'required': False, + 'populate_defaults': False + }) + spec.expose_inputs(FleurOrbControlWorkChain, + namespace='orbcontrol', + namespace_options={ + 'required': False, + 'populate_defaults': False + }) + spec.input('wf_parameters', valid_type=orm.Dict, required=False) + + spec.outline(cls.start, cls.validate_input, cls.run_scfcalculations, cls.run_cfcalculation, cls.return_results) + + spec.output('output_cfcoeff_wc_para', valid_type=orm.Dict) + spec.output('output_cfcoeff_wc_charge_densities', valid_type=orm.XyData, required=False) + spec.output('output_cfcoeff_wc_potentials', valid_type=orm.XyData, required=False) + + spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', message='Invalid workchain parameters.') + spec.exit_code(231, 'ERROR_INVALID_INPUT_CONFIG', message='Invalid input configuration.') + spec.exit_code(235, 'ERROR_CHANGING_FLEURINPUT_FAILED', message='Input file modification failed.') + spec.exit_code(236, 'ERROR_INVALID_INPUT_FILE', message="Input file was corrupted after user's modifications.") + spec.exit_code(345, 'ERROR_SCF_FAILED', message='Convergence scf workflow failed.') + spec.exit_code(451, 'ERROR_ORBCONTROL_FAILED', message='Convergence orbcontrol workflow failed.') + spec.exit_code(452, 'ERROR_CFCALC_FAILED', message='CF calculation failed.') + + def start(self): + """ + init context and some parameters + """ + self.report(f'INFO: started crystal field coefficient workflow version {self._workflowversion}') + + ####### init ####### + + # internal para /control para + self.ctx.successful = True + self.ctx.info = [] + self.ctx.warnings = [] + self.ctx.errors = [] + self.ctx.num_analogues = None + wf_default = self._wf_default + if 'wf_parameters' in self.inputs: + wf_dict = self.inputs.wf_parameters.get_dict() + else: + wf_dict = wf_default + + for key, val in wf_default.items(): + wf_dict[key] = wf_dict.get(key, val) + self.ctx.wf_dict = wf_dict + + def validate_input(self): + """ + validate input + """ + extra_keys = {key for key in self.ctx.wf_dict if key not in self._wf_default} + if extra_keys: + error = f'ERROR: input wf_parameters for CFCoeff contains extra keys: {extra_keys}' + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_PARAM + + inputs = self.inputs + if 'scf' not in inputs and 'orbcontrol' not in inputs: + error = 'ERROR: Missing input. Provide one of the scf or orbcontrol inputs.' + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + elif 'scf' in inputs and 'orbcontrol' in inputs: + error = 'ERROR: Invalid Input. Provide only one of the scf or orbcontrol inputs.' + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + + element = self.ctx.wf_dict['element'] + atomic_numbers = {data['symbol']: num for num, data in PeriodicTableElements.items()} + if element not in atomic_numbers: + error = f'ERROR: Invalid Input. Element not a valid element: {element}' + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_PARAM + else: + if atomic_numbers[element] < 57 and atomic_numbers[element] > 70: + error = 'ERROR: Invalid Input. CF coefficient workflow only implemented for 4f rare-earths' + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_PARAM + + def run_scfcalculations(self): + + self.report('INFO: Starting SCF calculations') + inputs = {} + calcs = {} + if self.ctx.wf_dict['rare_earth_analogue']: + self.report(f"INFO: Creating Rare-Earth Analogue with {self.ctx.wf_dict['analogue_element']}") + all_inputs = self.get_inputs_rare_earth_analogue() + for name, inputs in all_inputs.items(): + calcs[name] = self.submit(FleurScfWorkChain, **inputs) + calcs[name].label = name + calcs[ + name].description = f"SCF workflow for the rare-earth analogue ({self.ctx.wf_dict['analogue_element']}); number {name.split('_')[-1]}" + + if 'scf' in self.inputs: + inputs = self.get_inputs_scf() + result_scf = self.submit(FleurScfWorkChain, **inputs) + calcs['rare_earth_scf'] = result_scf + calcs['rare_earth_scf'].label = 'rare_earth_scf' + calcs['rare_earth_scf'].description = 'SCF workflow for the rare-earth system for the CF calculation' + elif 'orbcontrol' in self.inputs: + inputs = self.get_inputs_orbcontrol() + result_orbcontrol = self.submit(FleurOrbControlWorkChain, **inputs) + calcs['rare_earth_orbcontrol'] = result_orbcontrol + calcs['rare_earth_orbcontrol'].label = 'rare_earth_orbcontrol' + calcs[ + 'rare_earth_orbcontrol'].description = 'Orbcontrol workflow for the rare-earth system for the CF calculation' + + return ToContext(**calcs) + + def get_inputs_rare_earth_analogue(self): + + inputs = self.inputs + if 'scf' in inputs: + input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf')) + elif 'orbcontrol' in self.inputs: + input_scf = AttributeDict(self.exposed_inputs(FleurOrbControlWorkChain, namespace='orbcontrol')) + input_scf_tmp = input_scf.get('scf_no_ldau') + if input_scf_tmp is None: + input_scf_tmp = {} + input_scf_tmp['structure'] = input_scf['structure'] + input_scf_tmp['inpgen'] = input_scf['inpgen'] + input_scf_tmp['fleur'] = input_scf['fleur'] + input_scf_tmp['options'] = input_scf['options'] + if 'calc_parameters' in input_scf: + input_scf_tmp['calc_parameters'] = input_scf['calc_parameters'] + input_scf = input_scf_tmp + + if 'structure' in input_scf: + orig_structure = input_scf['structure'] + elif 'fleurinp' in input_scf: + orig_structure = input_scf['fleurinp'].get_structuredata_ncf() + + if 'calc_parameters' in input_scf: + rare_earth_params = input_scf['calc_parameters'].get_dict() + elif 'fleurinp' in input_scf: + rare_earth_params = input_scf['fleurinp'].get_parameterdata_ncf(write_ids=False).get_dict() + else: + rare_earth_params = {} + + replace_dict = {} + replace_dict[self.ctx.wf_dict['element']] = self.ctx.wf_dict['analogue_element'] + + new_structures = replace_element(orig_structure, + orm.Dict(dict=replace_dict), + replace_all=orm.Bool(self.ctx.wf_dict['replace_all'])) + + inputs = {} + self.ctx.num_analogues = len(new_structures) + for index, structure in enumerate(new_structures.values()): + inputs_analogue = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_rare_earth_analogue')) + inputs_analogue.structure = structure + # inputs_analogue.structure = mark_atoms(structure, + # lambda _, kind: kind.symbols == + # (self.ctx.wf_dict['analogue_element'],), + # kind_id=self._CF_GROUP_LABEL) + + if 'calc_parameters' not in inputs_analogue: + + #Reuse parameters from rare earth calculation + new_params = rare_earth_params.copy() + for key, value in rare_earth_params.items(): + if 'atom' in key: + if 'element' in value: + if value['element'] == self.ctx.wf_dict['element']: + new_params.pop(key) + inputs_analogue.calc_parameters = orm.Dict(dict=new_params) + + if self.ctx.wf_dict['soc_off']: + if 'wf_parameters' not in inputs_analogue: + scf_wf_dict = {} + else: + scf_wf_dict = inputs_analogue.wf_parameters.get_dict() + + scf_wf_dict.setdefault('inpxml_changes', []).append(('set_species', { + 'attributedict': { + 'special': { + 'socscale': 0.0 + } + }, + 'species_name': + f"all-{self.ctx.wf_dict['analogue_element']}" + })) + + inputs_analogue.wf_parameters = orm.Dict(dict=scf_wf_dict) + inputs_analogue.metadata.call_link_label = f'analogue_scf_{index}' + inputs[f'analogue_scf_{index}'] = inputs_analogue + + return inputs + + def get_inputs_scf(self): + + input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf')) + + if self.ctx.wf_dict['soc_off']: + if 'wf_parameters' not in input_scf: + scf_wf_dict = {} + else: + scf_wf_dict = input_scf.wf_parameters.get_dict() + + scf_wf_dict.setdefault('inpxml_changes', []).append(('set_species', { + 'species_name': f"all-{self.ctx.wf_dict['element']}", + 'attributedict': { + 'special': { + 'socscale': 0.0 + } + } + })) + + input_scf.wf_parameters = orm.Dict(dict=scf_wf_dict) + input_scf.metadata.call_link_label = 'rare_earth_scf' + + return input_scf + + def get_inputs_orbcontrol(self): + + input_orbcontrol = AttributeDict(self.exposed_inputs(FleurOrbControlWorkChain, namespace='orbcontrol')) + + if self.ctx.wf_dict['soc_off'] and 'scf_no_ldau' in input_orbcontrol: + if 'wf_parameters' not in input_orbcontrol['scf_no_ldau']: + scf_wf_dict = {} + else: + scf_wf_dict = input_orbcontrol['scf_no_ldau'].wf_parameters.get_dict() + + scf_wf_dict.setdefault('inpxml_changes', []).append(('set_species', { + 'species_name': f"all-{self.ctx.wf_dict['element']}", + 'attributedict': { + 'special': { + 'socscale': 0.0 + } + } + })) + + input_orbcontrol.scf_no_ldau.wf_parameters = orm.Dict(dict=scf_wf_dict) + elif self.ctx.wf_dict['soc_off']: + if 'wf_parameters' not in input_orbcontrol: + orbcontrol_wf_dict = {} + else: + orbcontrol_wf_dict = input_orbcontrol.wf_parameters.get_dict() + + orbcontrol_wf_dict.setdefault('inpxml_changes', []).append(('set_species', { + 'species_name': f"all-{self.ctx.wf_dict['element']}", + 'attributedict': { + 'special': { + 'socscale': 0.0 + } + } + })) + + input_orbcontrol.wf_parameters = orm.Dict(dict=orbcontrol_wf_dict) + input_orbcontrol.metadata.call_link_label = 'rare_earth_orbcontrol' + + return input_orbcontrol + + def run_cfcalculation(self): + + if 'scf' in self.inputs: + if not self.ctx.rare_earth_scf.is_finished_ok: + error = ('ERROR: SCF workflow (rare-earth) was not successful') + self.report(error) + return self.exit_codes.ERROR_SCF_FAILED + + try: + outdict = self.ctx.rare_earth_scf.outputs.output_scf_wc_para + except NotExistent: + message = ('ERROR: SCF workflow (rare-earth) failed, no scf output node') + self.ctx.errors.append(message) + return self.exit_codes.ERROR_SCF_FAILED + else: + if not self.ctx.rare_earth_orbcontrol.is_finished_ok: + if self.ctx.rare_earth_orbcontrol.exit_status not in FleurOrbControlWorkChain.get_exit_statuses( + ['ERROR_SOME_CONFIGS_FAILED']): + error = ('ERROR: Orbcontrol workflow (rare-earth) was not successful') + self.report(error) + return self.exit_codes.ERROR_ORBCONTROL_FAILED + + try: + outdict = self.ctx.rare_earth_orbcontrol.outputs.output_orbcontrol_wc_para + except NotExistent: + message = ('ERROR: Orbcontrol workflow (rare-earth) failed, no orbcontrol output node') + self.ctx.errors.append(message) + self.report(message) + return self.exit_codes.ERROR_ORBCONTROL_FAILED + + try: + outdict = self.ctx.rare_earth_orbcontrol.outputs.groundstate_scf.output_scf_wc_para + except NotExistent: + message = ('ERROR: Orbcontrol workflow (rare-earth) failed, no groundstate scf output node') + self.ctx.errors.append(message) + self.report(message) + return self.exit_codes.ERROR_ORBCONTROL_FAILED + + if self.ctx.wf_dict['rare_earth_analogue']: + if not all(self.ctx[f'analogue_scf_{index}'].is_finished_ok for index in range(self.ctx.num_analogues)): + error = ( + f"ERROR: One SCF workflow ({self.ctx.wf_dict['analogue_element']}-analogue) was not successful") + self.report(error) + return self.exit_codes.ERROR_SCF_FAILED + + try: + for index in range(self.ctx.num_analogues): + _ = self.ctx[f'analogue_scf_{index}'].outputs.output_scf_wc_para + except NotExistent: + message = ( + f"ERROR: SCF workflow ({self.ctx.wf_dict['analogue_element']}-analogue) failed, no scf output node") + self.ctx.errors.append(message) + self.report(message) + return self.exit_codes.ERROR_SCF_FAILED + + self.report('INFO: Running Crystal Field Calculations') + calcs = {} + if self.ctx.wf_dict['rare_earth_analogue']: + all_inputs = self.get_inputs_cfanalogue_calculation() + for name, inputs in all_inputs.items(): + calcs[name] = self.submit(FleurBaseWorkChain, **inputs) + calcs[name].label = name + calcs[ + name].description = f"Calculation of crystal field potential with {self.ctx.wf_dict['analogue_element']} Analogue Method" + + inputs = self.get_inputs_cfrareearth_calculation() + result_rareearth = self.submit(FleurBaseWorkChain, **inputs) + calcs['rare_earth_cf'] = result_rareearth + calcs['rare_earth_cf'].label = 'rare_earth_cf' + calcs['rare_earth_cf'].description = 'Crystal Field Calculation including the 4f element' + + return ToContext(**calcs) + + def get_inputs_cfanalogue_calculation(self): + + analogue_element = self.ctx.wf_dict['analogue_element'] + + all_inputs = {} + for index in range(self.ctx.num_analogues): + inputs = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_rare_earth_analogue')) + + fleurinp_scf = self.ctx[f'analogue_scf_{index}'].outputs.fleurinp + remote_data = self.ctx[f'analogue_scf_{index}'].outputs.last_calc.remote_folder + + if 'settings' in inputs: + settings = inputs.settings.get_dict() + else: + settings = {} + + if 'options' in inputs: + options = inputs.options.get_dict() + else: + options = {} + + fm = FleurinpModifier(fleurinp_scf) + + fm.set_atomgroup(attributedict={'cFCoeffs': { + 'chargeDensity': False, + 'potential': True + }}, + species=f"all-{self.ctx.wf_dict['analogue_element']}") + + try: + fm.show(display=False, validate=True) + except etree.DocumentInvalid: + error = ('ERROR: input, inp.xml changes did not validate') + self.control_end_wc(error) + return {}, self.exit_codes.ERROR_INVALID_INPUT_FILE + except ValueError as exc: + error = ('ERROR: input, inp.xml changes could not be applied.\n' + f'The following error was raised {exc}') + self.control_end_wc(error) + return {}, self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + + fleurinp_cf = fm.freeze() + + label = f'analogue_cf_{index}' + description = f'Calculation of crystal field potential with {analogue_element} Analogue Method' + + all_inputs[label] = get_inputs_fleur(inputs.fleur, + remote_data, + fleurinp_cf, + options, + label, + description, + settings=settings) + all_inputs[label].setdefault('metadata', {})['call_link_label'] = label + + return all_inputs + + def get_inputs_cfrareearth_calculation(self): + + if 'scf' in self.inputs: + inputs = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf')) + + fleurinp_scf = self.ctx.rare_earth_scf.outputs.fleurinp + remote_data = self.ctx.rare_earth_scf.outputs.last_calc.remote_folder + elif 'orbcontrol' in self.inputs: + inputs = AttributeDict(self.exposed_inputs(FleurOrbControlWorkChain, namespace='orbcontrol')) + + fleurinp_scf = self.ctx.rare_earth_orbcontrol.outputs.groundstate_scf.fleurinp + remote_data = self.ctx.rare_earth_orbcontrol.outputs.groundstate_scf.last_calc.remote_folder + + if 'settings' in inputs: + settings = inputs.settings.get_dict() + else: + settings = {} + + if 'options' in inputs: + options = inputs.options.get_dict() + else: + options = {} + + label = 'rare_earth_cf' + if self.ctx.wf_dict['rare_earth_analogue']: + description = 'Calculation of crystal field charge density' + else: + description = 'Calculation of crystal field potential/charge density' + + fm = FleurinpModifier(fleurinp_scf) + element = self.ctx.wf_dict['element'] + if self.ctx.wf_dict['rare_earth_analogue']: + #Only charge density + fm.set_atomgroup(attributedict={'cFCoeffs': { + 'chargeDensity': True, + 'potential': False + }}, + species=f'all-{element}') + else: + #Both potential and charge density + fm.set_atomgroup(attributedict={'cFCoeffs': { + 'chargeDensity': True, + 'potential': True, + 'remove4f': True + }}, + species=f'all-{element}') + + try: + fm.show(display=False, validate=True) + except etree.DocumentInvalid: + error = ('ERROR: input, inp.xml changes did not validate') + self.control_end_wc(error) + return {}, self.exit_codes.ERROR_INVALID_INPUT_FILE + except ValueError as exc: + error = ('ERROR: input, inp.xml changes could not be applied.\n' + f'The following error was raised {exc}') + self.control_end_wc(error) + return {}, self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + + fleurinp_cf = fm.freeze() + + inputs_rareearth = get_inputs_fleur(inputs.fleur, + remote_data, + fleurinp_cf, + options, + label, + description, + settings=settings) + inputs_rareearth.setdefault('metadata', {})['call_link_label'] = label + + return inputs_rareearth + + def check_cf_calculation(self, calc_name): + """ + Check that the CFCalculation finished successfully + """ + successful = True + + if calc_name in self.ctx: + calc = self.ctx[calc_name] + else: + message = f'One CF calculation was not run because the scf workflow failed: {calc_name}' + self.ctx.warnings.append(message) + successful = False + self.ctx.successful = self.ctx.successful and successful + return successful + + if not calc.is_finished_ok: + message = f'One CF calculation was not successful: {calc_name}' + self.ctx.warnings.append(message) + successful = False + + try: + _ = calc.outputs.output_parameters + except NotExistent: + message = f'One CF calculation failed, no output node: {calc_name}. I skip this one.' + self.ctx.errors.append(message) + successful = False + + if FleurCalculation._CFDATA_HDF5_FILE_NAME not in calc.outputs.retrieved.list_object_names(): + message = f'One CF calculation did not produce a {FleurCalculation._CFDATA_HDF5_FILE_NAME} file: {calc_name}' + self.ctx.warnings.append(message) + successful = False + + self.ctx.successful = self.ctx.successful and successful + return successful + + def return_results(self): + """ + Return results fo cf calculation + """ + + outnodedict = {} + cf_calcs_out = [] #All single nodes + charge_densities = [] + potentials = [] + + #This calculation is always there + success = self.check_cf_calculation('rare_earth_cf') + if success: + link_label = 'rare_earth_cf' + outnodedict[link_label] = self.ctx.rare_earth_cf.outputs.output_parameters + cdn_retrieved = self.ctx.rare_earth_cf.outputs.retrieved + xmltree, schema_dict = self.ctx.rare_earth_cf.inputs.fleurinpdata.load_inpxml() + + groups = eval_simple_xpath(xmltree, schema_dict, 'atomGroup', list_return=True) + atomTypes = [] + for index, group in enumerate(groups): + if tag_exists(group, schema_dict, 'cfcoeffs'): + atomTypes.append(index + 1) + + if not self.ctx.wf_dict['rare_earth_analogue']: + pot_retrieved = self.ctx.rare_earth_cf.outputs.retrieved + res = calculate_cf_coefficients(cdn_retrieved, + pot_retrieved, + convert=orm.Bool(self.ctx.wf_dict['convert_to_stevens']), + atomTypes=orm.List(list=atomTypes)) + if isinstance(res, ExitCode): + self.report(f'Calculation of crystal field coefficients failed with {cf_calc_out!r}') + self.ctx.successful = False + success = False + cf_calc_out = {} + else: + cf_calc_out = res['out'] + cf_calcs_out = [cf_calc_out] + cf_calc_out = cf_calc_out.get_dict() + charge_densities = [res['charge_densities']] + potentials = [res['potentials']] + else: + cf_calc_out = {} + for index in range(self.ctx.num_analogues): + calc_name = f'analogue_cf_{index}' + success = self.check_cf_calculation(calc_name) + if not success: + continue + pot_retrieved = self.ctx[calc_name].outputs.retrieved + outnodedict[link_label] = self.ctx[calc_name].outputs.output_parameters + + xmltree, schema_dict = self.ctx[calc_name].inputs.fleurinpdata.load_inpxml() + groups = eval_simple_xpath(xmltree, schema_dict, 'atomGroup', list_return=True) + atomTypes = [] + for group_index, group in enumerate(groups): + if tag_exists(group, schema_dict, 'cfcoeffs'): + atomTypes.append(group_index + 1) + + cf_calc_out_analogue = calculate_cf_coefficients(cdn_retrieved, + pot_retrieved, + convert=orm.Bool( + self.ctx.wf_dict['convert_to_stevens']), + atomTypes=orm.List(list=atomTypes)) + if isinstance(cf_calc_out_analogue, ExitCode): + self.report( + f'Calculation of crystal field coefficients failed: {calc_name} with {cf_calc_out!r}') + self.ctx.successful = False + continue + + charge_densities.append(cf_calc_out_analogue['charge_densities']) + potentials.append(cf_calc_out_analogue['potentials']) + cf_calc_out_analogue = cf_calc_out_analogue['out'] + + cf_calcs_out.append(cf_calc_out_analogue) + + if not cf_calc_out: + cf_calc_out = cf_calc_out_analogue.get_dict() + else: + cf_calc_out['cf_coefficients_atomtypes'] += atomTypes + + cf_calc_out['cf_coefficients_spin_up'] = { + **cf_calc_out['cf_coefficients_spin_up'], + **cf_calc_out_analogue['cf_coefficients_spin_up'] + } + cf_calc_out['cf_coefficients_spin_down'] = { + **cf_calc_out['cf_coefficients_spin_down'], + **cf_calc_out_analogue['cf_coefficients_spin_down'] + } + if not self.ctx.wf_dict['convert_to_stevens']: + cf_calc_out['cf_coefficients_spin_up_imag'] = { + **cf_calc_out['cf_coefficients_spin_up_imag'], + **cf_calc_out_analogue['cf_coefficients_spin_up_imag'] + } + cf_calc_out['cf_coefficients_spin_down_imag'] = { + **cf_calc_out['cf_coefficients_spin_down_imag'], + **cf_calc_out_analogue['cf_coefficients_spin_down_imag'] + } + + #pop out output if only one atomtype is calculated + if success and len(cf_calc_out['cf_coefficients_atomtypes']) == 1: + _, cf_calc_out['cf_coefficients_spin_up'] = cf_calc_out['cf_coefficients_spin_up'].popitem() + _, cf_calc_out['cf_coefficients_spin_down'] = cf_calc_out['cf_coefficients_spin_down'].popitem() + if not self.ctx.wf_dict['convert_to_stevens']: + _, cf_calc_out['cf_coefficients_spin_up_imag'] = cf_calc_out['cf_coefficients_spin_up_imag'].popitem() + _, cf_calc_out['cf_coefficients_spin_down_imag'] = cf_calc_out[ + 'cf_coefficients_spin_down_imag'].popitem() + + rare_earth_site_symmetries = [] + if success and len(cf_calc_out['cf_coefficients_atomtypes']) > 0: + #For this to work the order of the atomtype CANNOT change between the conversions + struc = self.ctx.rare_earth_cf.inputs.fleurinpdata.get_structuredata_ncf() + site_symmetries = get_atomtype_site_symmetry(struc) + rare_earth_site_symmetries = [ + site_symmetries[atomtype - 1] for atomtype in cf_calc_out['cf_coefficients_atomtypes'] + ] + + out = { + 'workflow_name': self.__class__.__name__, + 'workflow_version': self._workflowversion, + 'angle_a_to_x_axis': None, + 'angle_c_to_z_axis': None, + 'density_normalization': None, + 'cf_coefficients_spin_up': None, + 'cf_coefficients_spin_down': None, + 'cf_coefficients_convention': None, + 'cf_coefficients_units': 'K', + 'cf_coefficients_site_symmetries': rare_earth_site_symmetries, + 'info': self.ctx.info, + 'warnings': self.ctx.warnings, + 'errors': self.ctx.errors + } + + if cf_calc_out: + for key, value in cf_calc_out.items(): + out[key] = value + + if self.ctx.successful: + self.report('Done, Crystal Field coefficients calculation complete') + else: + self.report('Done, but something went wrong.... Probably some individual calculation failed or' + ' a scf-cycle did not reach the desired distance or the post-processing failed.') + + outnode = orm.Dict(dict=out) + outnodedict = {f'crystal_field_coefficients_{index}': cf_coff for index, cf_coff in enumerate(cf_calcs_out)} + outnodedict['results_node'] = outnode + + if charge_densities: + #Merge the different calculations together + cdn_output = orm.XyData() + x_name, x_array, x_unit = charge_densities[0].get_x() + cdn_output.set_x(x_array, x_name, x_unit) + + y_names, y_arrays, y_units = [], [], [] + for cdn in charge_densities: + names, arrays, units = zip(*cdn.get_y()) + y_names.extend(names) + y_arrays.extend(arrays) + y_units.extend(units) + cdn_output.set_y(y_arrays, y_names, y_units) + + cdn_output.label = 'output_cfcoeff_wc_charge_densities' + cdn_output.description = 'Charge densities used in the Crystal Field calculation' + outnodedict['charge_densities'] = cdn_output + + #Merge the different calculations together + pot_output = orm.XyData() + x_name, x_array, x_unit = potentials[0].get_x() + pot_output.set_x(x_array, x_name, x_unit) + + y_names, y_arrays, y_units = [], [], [] + for pot in potentials: + names, arrays, units = zip(*pot.get_y()) + y_names.extend(names) + y_arrays.extend(arrays) + y_units.extend(units) + pot_output.set_y(y_arrays, y_names, y_units) + + pot_output.label = 'output_cfcoeff_wc_potentials' + pot_output.description = 'Potentials used in the Crystal Field calculation' + outnodedict['potentials'] = pot_output + + # create links between all these nodes... + outputnode_dict = create_cfcoeff_results_node(**outnodedict) + outputnode = outputnode_dict.get('output_cfcoeff_wc_para') + outputnode.label = 'output_cfcoeff_wc_para' + outputnode.description = ( + 'Contains crystal field occupation results and information of an FleurCFCoeffWorkChain run.') + + returndict = {} + returndict['output_cfcoeff_wc_para'] = outputnode + if charge_densities: + returndict['output_cfcoeff_wc_charge_densities'] = cdn_output + returndict['output_cfcoeff_wc_potentials'] = pot_output + + # create link to workchain node + for link_name, node in returndict.items(): + self.out(link_name, node) + + if not self.ctx.successful: + return self.exit_codes.ERROR_CFCALC_FAILED + + def control_end_wc(self, errormsg): + """ + Controlled way to shutdown the workchain. It will initialize the output nodes + The shutdown of the workchain will has to be done afterwards + """ + self.ctx.successful = False + self.report(errormsg) + self.ctx.errors.append(errormsg) + self.return_results() + + +@cf +def create_cfcoeff_results_node(**kwargs): + """ + This is a pseudo cf, to create the right graph structure of AiiDA. + This calcfunction will create the output nodes in the database. + It also connects the output_nodes to all nodes the information comes from. + This includes the output_parameter node for the orbcontrol, connections to run scfs, + and returning of the gs_calculation (best initial density matrix) + So far it is just parsed in as kwargs argument, because we are to lazy + to put most of the code overworked from return_results in here. + """ + outdict = {} + outpara = kwargs.get('results_node', {}) + outdict['output_cfcoeff_wc_para'] = outpara.clone() + + return outdict + + +@cf +def calculate_cf_coefficients(cf_cdn_folder: orm.FolderData, + cf_pot_folder: orm.FolderData, + convert: orm.Bool = None, + atomTypes: orm.List = None) -> orm.Dict: + """ + Calculate the crystal filed coefficients using the tool from the + masci-tools package + + :param cf_cdn_folder: FolderData for the retrieved files for the charge density data + :param cf_pot_folder: FolderData for the retrieved files for the potential data + + :raises: ExitCode 300, CFData.hdf file is missing + :raises: ExitCode 310, CFdata.hdf reading failed + :raises: ExitCode 320, Crystal field calculation failed + """ + + if convert is None: + convert = orm.Bool(True) + + out_dict = {} + + units = None + convention = None + phi = None + theta = None + norm = None + coefficients_dict_up = {} + coefficients_dict_dn = {} + coefficients_dict_up_imag = {} + coefficients_dict_dn_imag = {} + + charge_densities = {} + charge_densities_rmesh = None + potentials = {} + potentials_rmesh = None + + if atomTypes is None: + res = _calculate_single_atomtype(cf_cdn_folder, cf_pot_folder, convert) + if isinstance(res, ExitCode): + return res + cfcalc, coefficients = res + atomTypes = orm.List(list=[cfcalc.atom_type]) + for coeff in coefficients: + if units is None: + units = coeff.unit + convention = coeff.convention + key = f'{coeff.l}/{coeff.m}' + coefficients_dict_up[key] = coeff.spin_up.real + coefficients_dict_dn[key] = coeff.spin_down.real + coefficients_dict_up_imag[key] = coeff.spin_up.imag + coefficients_dict_dn_imag[key] = coeff.spin_down.imag + phi = cfcalc.phi + theta = cfcalc.theta + norm = cfcalc.density_normalization + + atom_prefix = f'atomtype-{cfcalc.atom_type}' + charge_densities_rmesh, charge_densities[atom_prefix] = cfcalc.get_charge_density(interpolated=False) + + potentials_rmesh, potentials_up = cfcalc.get_potentials('up', interpolated=False) + potentials_down = {} + if cfcalc.spin_polarized: + _, potentials_down = cfcalc.get_potentials('down', interpolated=False) + + for (l, m), pot in potentials_up.items(): + prefix = f'{prefix}-{l}/{m}' + potentials[f'{prefix}-up'] = pot + if (l, m) in potentials_down: + potentials[f'{prefix}-down'] = potentials_down[(l, m)] + + else: + norm = {} + for atom_type in atomTypes: + res = _calculate_single_atomtype(cf_cdn_folder, cf_pot_folder, convert, atom_type=atom_type) + if isinstance(res, ExitCode): + return res + cfcalc, coefficients = res + + atom_up = coefficients_dict_up.setdefault(atom_type, {}) + atom_dn = coefficients_dict_dn.setdefault(atom_type, {}) + atom_up_imag = coefficients_dict_up_imag.setdefault(atom_type, {}) + atom_dn_imag = coefficients_dict_dn_imag.setdefault(atom_type, {}) + norm[atom_type] = cfcalc.density_normalization + phi = cfcalc.phi + theta = cfcalc.theta + + for coeff in coefficients: + if units is None: + units = coeff.unit + convention = coeff.convention + key = f'{coeff.l}/{coeff.m}' + atom_up[key] = coeff.spin_up.real + atom_dn[key] = coeff.spin_down.real + atom_up_imag[key] = coeff.spin_up.imag + atom_dn_imag[key] = coeff.spin_down.imag + + atom_prefix = f'atomtype-{atom_type}' + rmesh, charge_densities[atom_prefix] = cfcalc.get_charge_density(interpolated=False) + if charge_densities_rmesh is None: + charge_densities_rmesh = rmesh + + rmesh, potentials_up = cfcalc.get_potentials('up', interpolated=False) + if potentials_rmesh is None: + potentials_rmesh = rmesh + potentials_down = {} + if cfcalc.spin_polarized: + _, potentials_down = cfcalc.get_potentials('down', interpolated=False) + + for (l, m), pot in potentials_up.items(): + prefix = f'{atom_prefix}-{l}/{m}' + potentials[f'{prefix}-up'] = pot + if (l, m) in potentials_down: + potentials[f'{prefix}-down'] = potentials_down[(l, m)] + + out_dict['cf_coefficients_atomtypes'] = atomTypes.get_list() + out_dict['cf_coefficients_spin_up'] = coefficients_dict_up + out_dict['cf_coefficients_spin_down'] = coefficients_dict_dn + if not convert: + out_dict['cf_coefficients_spin_up_imag'] = coefficients_dict_up_imag + out_dict['cf_coefficients_spin_down_imag'] = coefficients_dict_dn_imag + #Output more information about the performed calculation + out_dict['angle_a_to_x_axis'] = phi + out_dict['angle_c_to_z_axis'] = theta + out_dict['density_normalization'] = norm + out_dict['cf_coefficients_units'] = units + out_dict['cf_coefficients_convention'] = convention + + out_dict = orm.Dict(dict=out_dict) + out_dict.label = 'CFCoefficients' + out_dict.description = 'Results of the post-processing tool for calculating Crystal field coefficients' + + cdn_data = orm.XyData() + cdn_data.set_x(charge_densities_rmesh, 'rmesh', x_units='Bohr') + + y_names, y_arrays = zip(*charge_densities.items()) + y_units = ['density'] * len(y_names) + cdn_data.set_y(y_arrays, y_names, y_units=y_units) + + cdn_data.label = 'cfcoeff_cdn_data' + cdn_data.description = ('Contains XyData for the Charge density used in the crystal field calculation') + + pot_data = orm.XyData() + pot_data.set_x(potentials_rmesh, 'rmesh', x_units='Bohr') + + y_names, y_arrays = zip(*potentials.items()) + y_units = ['htr'] * len(y_names) + pot_data.set_y(y_arrays, y_names, y_units=y_units) + + pot_data.label = 'cfcoeff_pot_data' + pot_data.description = ('Contains XyData for the Poteintials used in the crystal field calculation') + + return {'out': out_dict, 'charge_densities': cdn_data, 'potentials': pot_data} + + +def _calculate_single_atomtype(cf_cdn_folder, cf_pot_folder, convert, **kwargs): + """ + Private method wrapping the calculation of coefficients + """ + CRYSTAL_FIELD_FILE = FleurCalculation._CFDATA_HDF5_FILE_NAME + + cfcalc = CFCalculation(quiet=True) + #Reading in the HDF files + if CRYSTAL_FIELD_FILE in cf_cdn_folder.list_object_names(): + try: + with cf_cdn_folder.open(CRYSTAL_FIELD_FILE, 'rb') as f: + with h5py.File(f, 'r') as cffile: + cfcalc.read_charge_density(cffile, **kwargs) + except ValueError as exc: + return ExitCode(310, message=f'{CRYSTAL_FIELD_FILE} reading failed with: {exc}') + else: + return ExitCode(300, message=f'{CRYSTAL_FIELD_FILE} file not in the retrieved files') + + if CRYSTAL_FIELD_FILE in cf_pot_folder.list_object_names(): + try: + with cf_pot_folder.open(CRYSTAL_FIELD_FILE, 'rb') as f: + with h5py.File(f, 'r') as cffile: + cfcalc.read_potential(cffile, **kwargs) + except ValueError as exc: + return ExitCode(310, message=f'{CRYSTAL_FIELD_FILE} reading failed with: {exc}') + else: + return ExitCode(300, message=f'{CRYSTAL_FIELD_FILE} file not in the retrieved files') + + try: + coefficients = cfcalc.get_coefficients(convention='Stevens' if convert else 'Wybourne') + except ValueError as exc: + return ExitCode(320, message=f'Crystal field calculation failed with: {exc}') + if len(coefficients) == 0: + return ExitCode(320, message='Crystal field calculation failed with: No Coefficients produced') + + return cfcalc, coefficients diff --git a/aiida_fleur/workflows/corehole.py b/aiida_fleur/workflows/corehole.py index 5584a1327..6aded6cfa 100644 --- a/aiida_fleur/workflows/corehole.py +++ b/aiida_fleur/workflows/corehole.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -112,7 +111,7 @@ class FleurCoreholeWorkChain(WorkChain): # Hints: # 1. This workflow does not work with local codes! - _workflowversion = '0.5.0' + _workflowversion = '0.5.1' _default_options = { 'resources': { 'num_machines': 1, @@ -139,7 +138,6 @@ class FleurCoreholeWorkChain(WorkChain): 'scf_para': None, # wf parameter dict for the scfs 'same_para': True, # enforce the same atom parameter/cutoffs on the corehole calc and ref 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -203,9 +201,7 @@ def check_input(self): Do some input checks. Further input checks are done in further workflow steps """ # TODO: document parameters - self.report('started FleurCoreholeWorkChain version {} ' - 'Workchain node identifiers: ' #{}" - ''.format(self._workflowversion)) #, ProcessRegistry().current_calc_node)) + self.report(f'started FleurCoreholeWorkChain version {self._workflowversion}') ### init ctx ### @@ -302,8 +298,7 @@ def create_supercell(self): """ supercell_base = self.ctx.supercell_size - description = ('WF, Creates a supercell of a crystal structure x({},{},{}).' - ''.format(supercell_base[0], supercell_base[0], supercell_base[2])) + description = f'WF, Creates a supercell of a crystal structure x{tuple(supercell_base)}.' supercell_s = supercell(self.ctx.base_structure_relax, Int(supercell_base[0]), @@ -315,8 +310,7 @@ def create_supercell(self): }) # overwrite label and description of new structure - supercell_s.label = '{}x{}x{} of {}'.format(supercell_base[0], supercell_base[1], supercell_base[2], - self.ctx.base_structure_relax.uuid) + supercell_s.label = f"{'x'.join(map(str,supercell_base))} of {self.ctx.base_structure_relax.uuid}" supercell_s.description = supercell_s.description + ' created in a FleurCoreholeWorkChain' self.ctx.ref_supercell = supercell_s calc_para = self.ctx.ref_para @@ -366,7 +360,7 @@ def create_coreholes(self): if self.ctx.be_to_calc[0] == 'all': corelevels_toc_new = [] for element in valid_elements: - corelevels_toc_new.append('{}-all'.format(element)) + corelevels_toc_new.append(f'{element}-all') else: corelevels_toc_new = self.ctx.be_to_calc @@ -398,7 +392,7 @@ def create_coreholes(self): ########## # 1. Find out what atoms to put coreholes on - self.report('Atoms to calculate : {}'.format(atoms_toc)) + self.report(f'Atoms to calculate : {atoms_toc}') for atom_info in atoms_toc: if isinstance(atom_info, str): # , six.text_type)): #basestring): if atom_info == 'all': @@ -430,22 +424,21 @@ def create_coreholes(self): coreholes_atoms.append(site) else: # wrong tuple length this is not a position - self.report('WARNING: strange position/coordinates given: {}'.format(atom_info)) + self.report(f'WARNING: strange position/coordinates given: {atom_info}') # elif isinstance(atom_info, int): # index for sites to_append = None try: to_append = base_atoms_sites[atom_info] except IndexError: - error = ("ERROR: The index/integer: {} specified in 'atoms' key is not valid." - 'There are only {} atom sites in your provided structure.' - ''.format(atom_info, len(base_atoms_sites))) + error = (f"ERROR: The index/integer: {atom_info} specified in 'atoms' key is not valid." + f'There are only {len(base_atoms_sites)} atom sites in your provided structure.') to_append = None self.report(error) if to_append: coreholes_atoms.append(to_append) else: - self.report("WARNING: input: {} of 'atoms' not recongized".format(atom_info)) + self.report(f"WARNING: input: {atom_info} of 'atoms' not recongized") # TODO: remove doubles in coreholes_atoms? #print(coreholes_atoms) @@ -455,7 +448,7 @@ def create_coreholes(self): ######### # 2. now check what type of corelevel shall we create on those atoms - self.report('Corelevels to calculate : {}'.format(corelevels_toc)) + self.report(f'Corelevels to calculate : {corelevels_toc}') for corel in corelevels_toc: if isinstance(corel, str): # , six.text_type)): #basestring): # split string (Be1s) s.replace(';',' ')... could get rid of re @@ -464,9 +457,9 @@ def create_coreholes(self): if len(elm_cl) != 2: # something went wrong, wrong input # TODO log, error and hint - error = ('ERROR: corelevel was given in the wrong format: {},' + error = (f'ERROR: corelevel was given in the wrong format: {elm_cl},' 'should have len 2. Hint hast to be the format ' - "['Element,corelevel',...] i.e ['Be,1s', 'W,all]".format(elm_cl)) + "['Element,corelevel',...] i.e ['Be,1s', 'W,all]") self.control_end_wc(error) return self.exit_codes.ERROR_IN_REFERENCE_CREATION else: @@ -482,7 +475,7 @@ def create_coreholes(self): para = self.ctx.ref_para if para is not None: para_dict = para.get_dict() - self.report('INFO para is here: {}'.format(para_dict)) + self.report(f'INFO para is here: {para_dict}') element_para = extract_elementpara(para_dict, elm_cl[0]) valid_coreconfig = element_para.get('econfig', get_coreconfig(elm_cl[0], full=True)) else: @@ -566,27 +559,23 @@ def create_coreholes(self): fleurinp_change.append(change) if correct_val_charge: # only needed in certain methods charge_change = ( - 'add_num_to_att', + 'add_number_to_first_attrib', { - 'xpathn': '/fleurInput/calculationSetup/bzIntegration', 'attributename': 'valenceElectrons', - 'set_val': -1.0000, #-hole_charge, #one electron was added by ingen, we remove it + 'add_number': -1.0, #-hole_charge, #one electron was added by inpgen, we remove it 'mode': 'abs', - 'occ': [0], }) fleurinp_change.append(charge_change) elif hole_charge != 1.0: # fractional valence hole charge_change = ( - 'add_num_to_att', + 'add_number_to_first_attrib', { - 'xpathn': '/fleurInput/calculationSetup/bzIntegration', 'attributename': 'valenceElectrons', - 'set_val': -1.0000 + hole_charge, # one electron was already added by inpgen + 'add_number': -1.0 + hole_charge, # one electron was already added by inpgen 'mode': 'abs', - 'occ': [0], }) fleurinp_change.append(charge_change) - if self.ctx.magnetic: # Do a collinear magentic calculation + if self.ctx.magnetic: # Do a collinear magnetic calculation charge_change = ('set_inpchanges', {'change_dict': {'jspins': 2}}) fleurinp_change.append(charge_change) #self.report('{}'.format(fleurinp_change)) @@ -760,13 +749,13 @@ def run_ref_scf(self): 'description': scf_desc }) # else: - self.report('WARNING: a tuple in run_ref_scf which I do not reconise: {}'.format(node)) + self.report(f'WARNING: a tuple in run_ref_scf which I do not reconise: {node}') else: - self.report('WARNING: something in run_ref_scf which I do not reconise: {}'.format(node)) + self.report(f'WARNING: something in run_ref_scf which I do not reconise: {node}') continue #calc_node = res['output_scf_wc_para'].get_inputs()[0] # if run is used, otherwise use labels - label = str('calc_ref{}'.format(i)) + label = str(f'calc_ref{i}') self.ctx.labels.append(label) calcs[label] = res #res_all.append(res) @@ -787,8 +776,8 @@ def check_scf(self): print('collect results ...') print(calc) if not calc.is_finished_ok: - self.report('SCF workchain {} failed'.format(calc)) - print('SCF workchain {} failed'.format(calc)) + self.report(f'SCF workchain {calc} failed') + print(f'SCF workchain {calc} failed') def relaxation_needed(self): """ @@ -836,7 +825,7 @@ def run_scfs(self): # now in parallel #print self.ctx.ref_calcs_torun i = 0 # - self.report('Calculations to launch : {}'.format(self.ctx.calcs_torun)) + self.report(f'Calculations to launch : {self.ctx.calcs_torun}') for node in self.ctx.calcs_torun: #print node i = i + 1 @@ -877,9 +866,9 @@ def run_scfs(self): 'description': scf_desc }) # else: - self.report('ERROR: Something in run_scfs which I do not recognize: {}'.format(node)) + self.report(f'ERROR: Something in run_scfs which I do not recognize: {node}') continue - label = str('calc{}'.format(i)) + label = str(f'calc{i}') #print(label) #calc_node = res['output_scf_wc_para'].get_inputs()[0] # if run is used, otherwise use labels self.ctx.labels.append(label) diff --git a/aiida_fleur/workflows/create_magnetic_film.py b/aiida_fleur/workflows/create_magnetic_film.py index e5a43da11..4f7a46ce7 100644 --- a/aiida_fleur/workflows/create_magnetic_film.py +++ b/aiida_fleur/workflows/create_magnetic_film.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,9 +13,7 @@ film deposited on a cubic substrate. """ -from __future__ import absolute_import import copy -import six from aiida.engine import WorkChain, if_ from aiida.engine import calcfunction as cf @@ -32,7 +29,7 @@ class FleurCreateMagneticWorkChain(WorkChain): """ This workflow creates relaxed magnetic film on a substrate. """ - _workflowversion = '0.2.0' + _workflowversion = '0.2.1' _default_wf_para = { 'lattice': 'fcc', @@ -132,7 +129,7 @@ def start(self): """ Retrieve and initialize paramters of the WorkChain """ - self.report('INFO: started Create Magnetic Film' ' workflow version {}\n'.format(self._workflowversion)) + self.report(f'INFO: started Create Magnetic Film workflow version {self._workflowversion}\n') self.ctx.info = [] self.ctx.warnings = [] @@ -152,12 +149,12 @@ def start(self): if key not in list(wf_default.keys()): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for Create Magnetic contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for Create Magnetic contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict diff --git a/aiida_fleur/workflows/dmi.py b/aiida_fleur/workflows/dmi.py index 40dcc5b3a..6dbe66ba6 100644 --- a/aiida_fleur/workflows/dmi.py +++ b/aiida_fleur/workflows/dmi.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -13,20 +12,16 @@ In this module you find the workflow 'FleurDMIWorkChain' for the calculation of DMI energy dispersion. """ - -from __future__ import absolute_import import copy import numpy as np -import six -#from six.moves import range -#from six.moves import map from lxml import etree +from ase.dft.kpoints import monkhorst_pack from aiida.engine import WorkChain, ToContext, if_ from aiida.engine import calcfunction as cf from aiida.orm import Code, load_node -from aiida.orm import RemoteData, Dict +from aiida.orm import RemoteData, Dict, KpointsData from aiida.common import AttributeDict from aiida.common.exceptions import NotExistent @@ -44,7 +39,7 @@ class FleurDMIWorkChain(WorkChain): This workflow calculates DMI energy dispersion of a structure. """ - _workflowversion = '0.2.0' + _workflowversion = '0.2.1' _default_options = { 'resources': { @@ -60,7 +55,6 @@ class FleurDMIWorkChain(WorkChain): _default_wf_para = { 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -74,6 +68,7 @@ class FleurDMIWorkChain(WorkChain): # 'prop_dir': [1.0, 0.0, 0.0], 'q_vectors': [[0.0, 0.0, 0.0], [0.125, 0.0, 0.0], [0.250, 0.0, 0.0], [0.375, 0.0, 0.0]], 'ref_qss': [0.0, 0.0, 0.0], + 'kmesh_force_theorem': None, 'inpxml_changes': [] } @@ -120,16 +115,15 @@ def start(self): """ Retrieve and initialize paramters of the WorkChain """ - self.report('INFO: started DMI calculation workflow version {}\n' ''.format(self._workflowversion)) + self.report(f'INFO: started DMI calculation workflow version {self._workflowversion}\n') self.ctx.info = [] self.ctx.warnings = [] self.ctx.errors = [] - self.ctx.energy_dict = [] self.ctx.qs = [] self.ctx.mae_thetas = [] self.ctx.mae_phis = [] self.ctx.num_ang = 1 - self.ctx.t_energydict = [] + self.ctx.h_so = [] self.ctx.q_vectors = [] # initialize the dictionary using defaults if no wf paramters are given @@ -144,12 +138,12 @@ def start(self): if key not in wf_default.keys(): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for DMI contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for DMI contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict @@ -173,7 +167,7 @@ def start(self): options = defaultoptions # extend options given by user using defaults - for key, val in six.iteritems(defaultoptions): + for key, val in defaultoptions.items(): options[key] = options.get(key, val) self.ctx.options = options @@ -237,15 +231,21 @@ def get_inputs_scf(self): # set up q vector for the reference calculation list_ref_qss = self.ctx.wf_dict['ref_qss'] if [x for x in list_ref_qss if x != 0]: - changes_dict = {'qss': self.ctx.wf_dict['ref_qss'], 'l_noco': True, 'ctail': False, 'l_ss': True} + changes_dict = { + 'qss': self.ctx.wf_dict['ref_qss'], + 'l_noco': True, + 'ctail': False, + 'l_ss': True, + 'l_soc': False + } else: - changes_dict = {'qss': ' 0.0 0.0 0.0 ', 'l_noco': False, 'ctail': True, 'l_ss': False} + changes_dict = {'qss': ' 0.0 0.0 0.0 ', 'l_noco': False, 'ctail': True, 'l_ss': False, 'l_soc': False} scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {'change_dict': changes_dict})) # change beta parameter - for key, val in six.iteritems(self.ctx.wf_dict.get('beta')): - scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', { + for key, val in self.ctx.wf_dict.get('beta', {}).items(): + scf_wf_dict['inpxml_changes'].append(('set_atomgroup_label', { 'attributedict': { 'nocoParams': { 'beta': val @@ -263,6 +263,7 @@ def get_inputs_scf(self): calc_parameters = {} sum_vec = np.array([np.pi / 4.0, np.e / 3.0, np.euler_gamma]) calc_parameters['qss'] = {'x': sum_vec[0], 'y': sum_vec[1], 'z': sum_vec[2]} + calc_parameters['soc'] = {'theta': 0.7, 'phi': 0.7} input_scf.calc_parameters = Dict(dict=calc_parameters) return input_scf @@ -291,35 +292,17 @@ def change_fleurinp(self): # copy inpchanges from wf parameters fchanges = self.ctx.wf_dict.get('inpxml_changes', []) # create forceTheorem tags - fchanges.extend([('create_tag', { - 'xpath': '/fleurInput', - 'newelement': 'forceTheorem' - }), ('create_tag', { - 'xpath': '/fleurInput/forceTheorem', - 'newelement': 'DMI' - }), ('create_tag', { - 'xpath': '/fleurInput/forceTheorem/DMI', - 'newelement': 'qVectors' - }), - ('xml_set_attribv_occ', { - 'xpathn': '/fleurInput/forceTheorem/DMI', - 'attributename': 'theta', - 'attribv': ' '.join(six.moves.map(str, self.ctx.wf_dict.get('sqas_theta'))) - }), - ('xml_set_attribv_occ', { - 'xpathn': '/fleurInput/forceTheorem/DMI', - 'attributename': 'phi', - 'attribv': ' '.join(six.moves.map(str, self.ctx.wf_dict.get('sqas_phi'))) - })]) - - for i, vectors in enumerate(self.ctx.wf_dict['q_vectors']): - fchanges.append(('create_tag', {'xpath': '/fleurInput/forceTheorem/DMI/qVectors', 'newelement': 'q'})) - fchanges.append(('xml_set_text_occ', { - 'xpathn': '/fleurInput/forceTheorem/DMI/qVectors/q', - 'text': ' '.join(six.moves.map(str, vectors)), - 'create': False, - 'occ': i - })) + fchanges.append(('set_complex_tag', { + 'tag_name': 'DMI', + 'create': True, + 'changes': { + 'qVectors': { + 'q': self.ctx.wf_dict['q_vectors'] + }, + 'theta': self.ctx.wf_dict['sqas_theta'], + 'phi': self.ctx.wf_dict['sqas_phi'] + } + })) changes_dict = { 'itmax': 1, @@ -331,64 +314,68 @@ def change_fleurinp(self): } fchanges.append(('set_inpchanges', {'change_dict': changes_dict})) + if self.ctx.wf_dict['kmesh_force_theorem'] is not None: + kmesh = KpointsData() + kmesh.set_kpoints(monkhorst_pack(self.ctx.wf_dict['kmesh_force_theorem'])) + kmesh.store() + fchanges.append(('set_kpointsdata', { + 'kpointsdata_uuid': kmesh.uuid, + 'switch': True, + 'kpoint_type': 'mesh' + })) + # change beta parameter - for key, val in six.iteritems(self.ctx.wf_dict.get('beta')): - fchanges.append(('set_atomgr_att_label', { + for label, beta in self.ctx.wf_dict['beta'].items(): + fchanges.append(('set_atomgroup_label', { 'attributedict': { 'nocoParams': { - 'beta': val + 'beta': beta } }, - 'atom_label': key + 'atom_label': label })) # switch off SOC on an atom specie for atom_label in self.ctx.wf_dict['soc_off']: fchanges.append(('set_species_label', { - 'at_label': atom_label, + 'atom_label': atom_label, 'attributedict': { 'special': { 'socscale': 0.0 } }, - 'create': True })) if fchanges: # change inp.xml file fleurmode = FleurinpModifier(fleurin) - avail_ac_dict = fleurmode.get_avail_actions() - - # apply further user dependend changes - for change in fchanges: - function = change[0] - para = change[1] - method = avail_ac_dict.get(function, None) - if not method: - error = ("ERROR: Input 'inpxml_changes', function {} " - 'is not known to fleurinpmodifier class, ' - 'please check/test your input. I abort...' - ''.format(function)) - self.control_end_wc(error) - return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED - - else: # apply change - method(**para) + try: + fleurmode.add_task_list(fchanges) + except (ValueError, TypeError) as exc: + error = ('ERROR: Changing the inp.xml file failed. Tried to apply inpxml_changes' + f', which failed with {exc}. I abort, good luck next time!') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # validate? try: fleurmode.show(display=False, validate=True) except etree.DocumentInvalid: error = ('ERROR: input, user wanted inp.xml changes did not validate') - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_FILE + except ValueError as exc: + error = ('ERROR: input, user wanted inp.xml changes could not be applied.' + f'The following error was raised {exc}') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # apply out = fleurmode.freeze() self.ctx.fleurinp = out - return else: # otherwise do not change the inp.xml self.ctx.fleurinp = fleurin - return + + return def force_after_scf(self): ''' @@ -500,18 +487,15 @@ def get_results(self): """ Generates results of the workchain. """ - t_energydict = [] mae_thetas = [] mae_phis = [] num_ang = 0 - num_q_vectors = 0 q_vectors = [] try: calculation = self.ctx.f_t if not calculation.is_finished_ok: - message = ('ERROR: Force theorem Fleur calculation failed somehow it has ' - 'exit status {}'.format(calculation.exit_status)) + message = f'ERROR: Force theorem Fleur calculation failed somehow it has exit status {calculation.exit_status}' self.control_end_wc(message) return self.exit_codes.ERROR_FORCE_THEOREM_FAILED except AttributeError: @@ -521,29 +505,27 @@ def get_results(self): try: out_dict = calculation.outputs.output_parameters.dict - t_energydict = out_dict.dmi_force_evsum + h_so = out_dict.dmi_force_so_h_so mae_thetas = out_dict.dmi_force_theta mae_phis = out_dict.dmi_force_phi num_ang = out_dict.dmi_force_angles - num_q_vectors = out_dict.dmi_force_qs - q_vectors = [self.ctx.wf_dict['q_vectors'][x - 1] for x in out_dict.dmi_force_q] + q_vectors = [self.ctx.wf_dict['q_vectors'][x - 1] for x in out_dict.dmi_force_so_q] e_u = out_dict.dmi_force_units - - for i in six.moves.range((num_q_vectors - 1) * (num_ang), -1, -num_ang): - ref_enrg = t_energydict.pop(i) - q_vectors.pop(i) - for k in six.moves.range(i, i + num_ang - 1, 1): - t_energydict[k] -= ref_enrg - - if e_u in ['Htr', 'htr']: - for labels, energies in t_energydict.items(): - t_energydict[labels] = energies * HTR_TO_EV except AttributeError: message = ('Did not manage to read evSum or energy units after FT calculation.') self.control_end_wc(message) return self.exit_codes.ERROR_FORCE_THEOREM_FAILED - self.ctx.t_energydict = t_energydict + if not isinstance(h_so, list): + message = ('Did not manage to read evSum or energy units after FT calculation.') + self.control_end_wc(message) + return self.exit_codes.ERROR_FORCE_THEOREM_FAILED + + if e_u in ['htr', 'Htr']: + h_so = np.array(h_so) * HTR_TO_EV + h_so = h_so.tolist() + + self.ctx.h_so = h_so self.ctx.q_vectors = q_vectors self.ctx.mae_thetas = mae_thetas self.ctx.mae_phis = mae_phis @@ -557,7 +539,8 @@ def return_results(self): 'workflow_name': self.__class__.__name__, 'workflow_version': self._workflowversion, # 'initial_structure': self.inputs.structure.uuid, - 'energies': self.ctx.t_energydict, + 'is_it_force_theorem': True, + 'soc_energies': self.ctx.h_so, 'q_vectors': self.ctx.q_vectors, 'theta': self.ctx.mae_thetas, 'phi': self.ctx.mae_phis, diff --git a/aiida_fleur/workflows/dos.py b/aiida_fleur/workflows/dos.py index 053f67b3a..82d764011 100644 --- a/aiida_fleur/workflows/dos.py +++ b/aiida_fleur/workflows/dos.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -13,10 +12,7 @@ This is the worklfow 'dos' for the Fleur code, which calculates a density of states (DOS). """ -from __future__ import absolute_import -from __future__ import print_function import os.path -import six from aiida.plugins import DataFactory from aiida.orm import Code, StructureData, Dict, RemoteData @@ -32,6 +28,7 @@ class fleur_dos_wc(WorkChain): """ + DEPRECATED: Use FleurBandDosWorkChain instead (entrypoint fleur.banddos) This workflow calculated a DOS from a Fleur calculation :Params: a Fleurcalculation node @@ -216,5 +213,5 @@ def return_results(self): #outdict['output_band2'] = dosnode2 outdict['output_dos_wc_para'] = outputnode # print outdict - for k, v in six.iteritems(outdict): + for k, v in outdict.items(): self.out(k, v) diff --git a/aiida_fleur/workflows/eos.py b/aiida_fleur/workflows/eos.py index 82e4422f1..009321d03 100644 --- a/aiida_fleur/workflows/eos.py +++ b/aiida_fleur/workflows/eos.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -17,22 +16,19 @@ # allow different inputs, make things optional(don't know yet how) # half number of iteration if you are close to be converged. (therefore # one can start with 18 iterations, and if thats not enough run again 9 or something) -from __future__ import absolute_import -from __future__ import print_function import numpy as np -import six - from aiida.orm import load_node from aiida.orm import Float, StructureData, Dict, List from aiida.engine import WorkChain, ToContext from aiida.engine import calcfunction as cf from aiida.common import AttributeDict +from masci_tools.util.constants import HTR_TO_EV + from aiida_fleur.tools.StructureData_util import rescale, rescale_nowf, is_structure from aiida_fleur.workflows.scf import FleurScfWorkChain from aiida_fleur.tools.common_fleur_wf_util import check_eos_energies -from aiida_fleur.common.constants import HTR_TO_EV class FleurEosWorkChain(WorkChain): @@ -85,7 +81,7 @@ def start(self): check parameters, what condictions? complete? check input nodes """ - self.report('Started eos workflow version {}'.format(self._workflowversion)) + self.report(f'Started eos workflow version {self._workflowversion}') self.ctx.last_calc2 = None self.ctx.calcs = [] @@ -112,24 +108,22 @@ def start(self): wf_dict = wf_default extra_keys = [] - for key in wf_dict.keys(): - if key not in wf_default.keys(): + for key in wf_dict: + if key not in wf_default: extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for EOS contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for EOS contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict self.ctx.points = wf_dict.get('points', 9) self.ctx.step = wf_dict.get('step', 0.005) self.ctx.guess = wf_dict.get('guess', 1.00) - self.ctx.serial = wf_dict.get('serial', False) # True - self.ctx.max_number_runs = wf_dict.get('fleur_runmax', 4) self.ctx.enforce_para = wf_dict.get('enforce_same_para', True) def structures(self): @@ -144,7 +138,7 @@ def structures(self): for point in range(points): self.ctx.scalelist.append(startscale + point * step) - self.report('scaling factors which will be calculated:{}'.format(self.ctx.scalelist)) + self.report(f'scaling factors which will be calculated:{self.ctx.scalelist}') self.ctx.org_volume = self.inputs.structure.get_cell_volume() struc_dict = eos_structures(self.inputs.structure, List(list=self.ctx.scalelist)) @@ -162,9 +156,9 @@ def run_first(self): inputs = self.get_inputs_scf_first() inputs.structure = struc natoms = len(struc.sites) - label = str(self.ctx.scalelist[i]) + label = f'scale_{self.ctx.scalelist[i]}'.replace('.', '_') label_c = '|eos| fleur_scf_wc' - description = '|FleurEosWorkChain|fleur_scf_wc|scale {}, {}'.format(label, i) + description = f'|FleurEosWorkChain|fleur_scf_wc|{label}, {i}' self.ctx.volume.append(struc.get_cell_volume()) self.ctx.volume_peratom[label] = struc.get_cell_volume() / natoms @@ -200,9 +194,9 @@ def converge_scf(self): inputs = self.get_inputs_scf() inputs.structure = struc natoms = len(struc.sites) - label = str(self.ctx.scalelist[i + 1]) + label = f'scale_{self.ctx.scalelist[i + 1]}'.replace('.', '_') label_c = '|eos| fleur_scf_wc' - description = '|FleurEosWorkChain|fleur_scf_wc|scale {}, {}'.format(label, i + 1) + description = f'|FleurEosWorkChain|fleur_scf_wc|{label}, {i+1}' #inputs.label = label_c #inputs.description = description @@ -254,7 +248,7 @@ def return_results(self): calc = self.ctx[label] if not calc.is_finished_ok: - message = ('One SCF workflow was not successful: {}'.format(label)) + message = f'One SCF workflow was not successful: {label}' self.ctx.warnings.append(message) self.ctx.successful = False continue @@ -262,15 +256,12 @@ def return_results(self): try: outputnode_scf = calc.outputs.output_scf_wc_para except KeyError: - message = ('One SCF workflow failed, no scf output node: {}.' ' I skip this one.'.format(label)) + message = f'One SCF workflow failed, no scf output node: {label}. I skip this one.' self.ctx.errors.append(message) self.ctx.successful = False continue - # we loose the connection of the failed scf here. - # link labels cannot contain '.' - link_label = 'scale_{}'.format(label).replace('.', '_') - outnodedict[link_label] = outputnode_scf + outnodedict[label] = outputnode_scf outpara = outputnode_scf.get_dict() @@ -288,7 +279,7 @@ def return_results(self): not_ok, an_index = check_eos_energies(t_energylist_peratom) if not_ok: - message = ('Abnormality in Total energy list detected. Check ' 'entr(ies) {}.'.format(an_index)) + message = f'Abnormality in Total energy list detected. Check entr(ies) {an_index}.' hint = ('Consider refining your basis set.') self.ctx.info.append(hint) self.ctx.warnings.append(message) @@ -306,19 +297,20 @@ def return_results(self): if issubclass(type(i), np.complex): write_defaults_fit = True - # cast float, because np datatypes are sometimes not serialable - volume, bulk_modulus = float(volume), float(bulk_modulus) - bulk_deriv, residuals = float(bulk_deriv), float(residuals) - - volumes = self.ctx.volume - gs_scale = volume * natoms / self.ctx.org_volume - bulk_modulus = bulk_modulus * 160.217733 # *echarge*1.0e21,#GPa - if (volume * natoms < volumes[0]) or (volume * natoms > volumes[-1]): - warn = ('Groundstate volume was not in the scaling range.') - hint = ('Consider rerunning around point {}'.format(gs_scale)) - self.ctx.info.append(hint) - self.ctx.warnings.append(warn) - # TODO maybe make it a feature to rerun with centered around the gs. + if all(i is not None for i in (volume, bulk_modulus, bulk_deriv, residuals)): + # cast float, because np datatypes are sometimes not serialable + volume, bulk_modulus = float(volume), float(bulk_modulus) + bulk_deriv, residuals = float(bulk_deriv), residuals.tolist() + + volumes = self.ctx.volume + gs_scale = volume * natoms / self.ctx.org_volume + bulk_modulus = bulk_modulus * 160.217733 # *echarge*1.0e21,#GPa + if (volume * natoms < volumes[0]) or (volume * natoms > volumes[-1]): + warn = ('Groundstate volume was not in the scaling range.') + hint = f'Consider rerunning around point {gs_scale}' + self.ctx.info.append(hint) + self.ctx.warnings.append(warn) + # TODO maybe make it a feature to rerun with centered around the gs. else: write_defaults_fit = True @@ -388,7 +380,7 @@ def return_results(self): returndict['output_eos_wc_structure'] = outputstructure # create link to workchain node - for link_name, node in six.iteritems(returndict): + for link_name, node in returndict.items(): self.out(link_name, node) def control_end_wc(self, errormsg): @@ -449,7 +441,7 @@ def eos_structures(inp_structure, scalelist): for key, struc in re_strucs.items(): # label already set by rescale_nowf struc.description = str(key) - link_name = 'scale_{}'.format(key).replace('.', '_') + link_name = f'scale_{key}'.replace('.', '_') res_new[link_name] = struc return res_new diff --git a/aiida_fleur/workflows/initial_cls.py b/aiida_fleur/workflows/initial_cls.py index 2738a3304..487641f9e 100644 --- a/aiida_fleur/workflows/initial_cls.py +++ b/aiida_fleur/workflows/initial_cls.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -69,7 +68,7 @@ class FleurInitialCLSWorkChain(WorkChain): # 'relax_para' : 'default' # 'calculate_doses' : False # 'dos_para' : 'default' - _workflowversion = '0.5.0' + _workflowversion = '0.5.1' _default_wf_para = { 'references': {}, 'relax': True, @@ -78,7 +77,6 @@ class FleurInitialCLSWorkChain(WorkChain): 'scf_para': 'default', 'same_para': True, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -219,7 +217,7 @@ def check_input(self): self.ctx.errors.append(error) self.control_end_wc(error) return self.ERROR_INVALID_INPUT_RESOURCES - self.report('INFO: elements in structure: {}'.format(self.ctx.elements)) + self.report(f'INFO: elements in structure: {self.ctx.elements}') def get_references(self): """ @@ -315,8 +313,7 @@ def get_references(self): #elif isinstance(ref_el, initial_state_CLS): # extract TODO else: - error = ('ERROR: I do not know what to do with this given ' - 'reference {} for element {}'.format(ref_el, elem)) + error = f'ERROR: I do not know what to do with this given reference {ref_el} for element {elem}' #print(error) self.report(error) self.ctx.errors.append(error) @@ -376,7 +373,7 @@ def get_references(self): self.control_end_wc(error) return self.ERROR_REFERENCE_MISSING - self.report('INFO ref_calcs_torun: {} '.format(self.ctx.ref_calcs_torun)) + self.report(f'INFO ref_calcs_torun: {self.ctx.ref_calcs_torun} ') # check if a structureData for these elements was given #if yes add to ref_calc to run @@ -416,7 +413,7 @@ def run_fleur_scfs(self): #print(self.ctx.calcs_torun) for i, node in enumerate(self.ctx.calcs_torun): #print node - calclabel = 'ori_calc_{}'.format(i) + calclabel = f'ori_calc_{i}' calc_labels.append(calclabel) scf_label = 'cls|scf_wc main' scf_description = 'cls|scf of the main structure' @@ -453,7 +450,7 @@ def run_fleur_scfs(self): self.report('ERROR: something in calcs_torun which I do not' 'recognize, list has not 2 entries: {}'.format(node)) else: - self.report('ERROR: something in calcs_torun which I do not ' 'recognize: {}'.format(node)) + self.report(f'ERROR: something in calcs_torun which I do not recognize: {node}') #self.report('{}{}'.format(type(node[0], node[1]))) res = None continue @@ -547,8 +544,8 @@ def run_scfs_ref(self): i = 0 #print(self.ctx.ref_calcs_torun) for i, node in enumerate(self.ctx.ref_calcs_torun): - scf_label = 'cls|scf_wc on ref {}'.format(self.ctx.elements[i]) - scf_description = ('cls|scf of the reference structure of element {}' ''.format(self.ctx.elements[i])) + scf_label = f'cls|scf_wc on ref {self.ctx.elements[i]}' + scf_description = f'cls|scf of the reference structure of element {self.ctx.elements[i]}' #print node if isinstance(node, StructureData): inputs = { @@ -582,9 +579,9 @@ def run_scfs_ref(self): } res = self.submit(FleurScfWorkChain, **inputs) # else: - self.report('WARNING: something in calcs_torun which I do not reconise: {}'.format(node)) + self.report(f'WARNING: something in calcs_torun which I do not reconise: {node}') continue - label = str('calc_ref{}'.format(i)) + label = str(f'calc_ref{i}') #print(label) #calc_node = res['output_scf_wc_para'].get_inputs()[0] # if run is used, otherwise use labels self.ctx.ref_labels.append(label) @@ -1009,7 +1006,7 @@ def extract_results(calcs): efermi = float('nan') corelevels = [float('nan')] atomtypes = [float('nan')] - logmsg = 'ERROR: Fleur Calculation with uuid {} was not in in state FINISHED'.format(uuid) + logmsg = f'ERROR: Fleur Calculation with uuid {uuid} was not in in state FINISHED' log.append(logmsg) #continue #raise ValueError("Calculation with pk {} must be in state FINISHED".format(pk)) @@ -1063,7 +1060,7 @@ def get_ref_from_group(element, group): """ report = [] - + group_name = None try: group_pk = int(group) except ValueError: @@ -1103,7 +1100,7 @@ def get_ref_from_group(element, group): if eformula == element: return struc, report - report.append('Structure node for element {} not found in group {}' ''.format(element, group)) + report.append(f'Structure node for element {element} not found in group {group}') return structure, report @@ -1116,6 +1113,7 @@ def get_para_from_group(element, group): report = [] + group_name = None try: group_pk = int(group) except ValueError: @@ -1155,7 +1153,7 @@ def get_para_from_group(element, group): if formula == element: return para, report - report.append('Parameter node for element {} not found in group {}' ''.format(element, group)) + report.append(f'Parameter node for element {element} not found in group {group}') return parameter, report diff --git a/aiida_fleur/workflows/mae.py b/aiida_fleur/workflows/mae.py index 472898bcf..8e4b38323 100644 --- a/aiida_fleur/workflows/mae.py +++ b/aiida_fleur/workflows/mae.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,17 +13,16 @@ Magnetic Anisotropy Energy via the force theorem. """ -from __future__ import absolute_import import copy -import six #from six.moves import map from lxml import etree +from ase.dft.kpoints import monkhorst_pack from aiida.engine import WorkChain, ToContext, if_ from aiida.engine import calcfunction as cf from aiida.orm import Code, load_node -from aiida.orm import RemoteData, Dict +from aiida.orm import RemoteData, Dict, KpointsData from aiida.common import AttributeDict from aiida.common.exceptions import NotExistent @@ -41,7 +39,7 @@ class FleurMaeWorkChain(WorkChain): This workflow calculates the Magnetic Anisotropy Energy of a structure. """ - _workflowversion = '0.3.0' + _workflowversion = '0.3.1' _default_options = { 'resources': { @@ -61,11 +59,12 @@ class FleurMaeWorkChain(WorkChain): 'sqas_theta': [0.0, 1.57079, 1.57079], 'sqas_phi': [0.0, 0.0, 1.57079], 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 }, + 'kmesh_force_theorem': None, + 'use_symmetries_reference': False, 'soc_off': [], 'inpxml_changes': [], } @@ -113,8 +112,7 @@ def start(self): """ Retrieve and initialize paramters of the WorkChain """ - self.report('INFO: started Magnetic Anisotropy Energy calculation workflow version {}\n' - ''.format(self._workflowversion)) + self.report(f'INFO: started Magnetic Anisotropy Energy calculation workflow version {self._workflowversion}\n') self.ctx.info = [] self.ctx.warnings = [] @@ -136,12 +134,12 @@ def start(self): if key not in wf_default.keys(): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for MAE contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for MAE contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict @@ -171,7 +169,7 @@ def start(self): options = defaultoptions # extend options given by user using defaults - for key, val in six.iteritems(defaultoptions): + for key, val in defaultoptions.items(): options[key] = options.get(key, val) self.ctx.options = options @@ -239,7 +237,17 @@ def get_inputs_scf(self): scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {'change_dict': {'l_soc': False}})) else: # set soc parameters explicitly changes_dict = {'theta': soc[0], 'phi': soc[1], 'l_soc': True} - scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {'change_dict': changes_dict})) + scf_wf_dict['inpxml_changes'].append(('set_inpchanges', { + 'change_dict': changes_dict, + 'path_spec': { + 'phi': { + 'contains': 'soc' + }, + 'theta': { + 'contains': 'soc' + } + } + })) input_scf.wf_parameters = Dict(dict=scf_wf_dict) @@ -248,7 +256,9 @@ def get_inputs_scf(self): calc_parameters = input_scf.calc_parameters.get_dict() else: calc_parameters = {} - calc_parameters['soc'] = {'theta': soc[0], 'phi': soc[1]} + if not self.ctx.wf_dict.get('use_symmetries_reference'): + # break symmetries, SOC will be removed if not set + calc_parameters['soc'] = {'theta': soc[0], 'phi': soc[1]} input_scf.calc_parameters = Dict(dict=calc_parameters) return input_scf @@ -277,52 +287,43 @@ def change_fleurinp(self): fchanges = self.ctx.wf_dict.get('inpxml_changes', []) # add forceTheorem tag into inp.xml - fchanges.extend([ - ('create_tag', { - 'xpath': '/fleurInput', - 'newelement': 'forceTheorem' - }), - ('create_tag', { - 'xpath': '/fleurInput/forceTheorem', - 'newelement': 'MAE' - }), - ('xml_set_attribv_occ', { - 'xpathn': '/fleurInput/forceTheorem/MAE', - 'attributename': 'theta', - 'attribv': ' '.join(six.moves.map(str, self.ctx.wf_dict.get('sqas_theta'))) - }), - ('xml_set_attribv_occ', { - 'xpathn': '/fleurInput/forceTheorem/MAE', - 'attributename': 'phi', - 'attribv': ' '.join(six.moves.map(str, self.ctx.wf_dict.get('sqas_phi'))) - }), - ('set_inpchanges', { - 'change_dict': { - 'itmax': 1, - 'l_soc': True - } - }), - ]) + fchanges.append(('set_complex_tag', { + 'tag_name': 'MAE', + 'create': True, + 'changes': { + 'theta': self.ctx.wf_dict['sqas_theta'], + 'phi': self.ctx.wf_dict['sqas_phi'] + } + })) + fchanges.append(('set_inpchanges', {'change_dict': {'itmax': 1, 'l_soc': True}}),) + + if self.ctx.wf_dict['kmesh_force_theorem'] is not None: + # set k-mesh for the full BZ + kmesh = KpointsData() + kmesh.set_kpoints(monkhorst_pack(self.ctx.wf_dict['kmesh_force_theorem'])) + kmesh.store() + fchanges.append(('set_kpointsdata', { + 'kpointsdata_uuid': kmesh.uuid, + 'switch': True, + 'kpoint_type': 'mesh' + })) + + # if self.ctx.wf_dict['use_symmetries_reference']: + # # remove symmetries from the inp.xml + # fchanges.append(('delete_tag', { + # 'tag_name': 'symOp', + # 'occurrences': range(1, len(fleurin.inp_dict['cell']['symmetryOperations'])) + # })) if fchanges: # change inp.xml file fleurmode = FleurinpModifier(fleurin) - avail_ac_dict = fleurmode.get_avail_actions() - - # apply further user dependend changes - for change in fchanges: - function = change[0] - para = change[1] - method = avail_ac_dict.get(function, None) - if not method: - error = ("ERROR: Input 'inpxml_changes', function {} " - 'is not known to fleurinpmodifier class, ' - 'please check/test your input. I abort...' - ''.format(function)) - self.control_end_wc(error) - return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED - - else: # apply change - method(**para) + try: + fleurmode.add_task_list(fchanges) + except (ValueError, TypeError) as exc: + error = ('ERROR: Changing the inp.xml file failed. Tried to apply inpxml_changes' + f', which failed with {exc}. I abort, good luck next time!') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # validate? try: @@ -331,14 +332,19 @@ def change_fleurinp(self): error = ('ERROR: input, user wanted inp.xml changes did not validate') self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_FILE + except ValueError as exc: + error = ('ERROR: input, user wanted inp.xml changes could not be applied.' + f'The following error was raised {exc}') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # apply out = fleurmode.freeze() self.ctx.fleurinp = out - return else: # otherwise do not change the inp.xml self.ctx.fleurinp = fleurin - return + + return def force_after_scf(self): """ @@ -457,8 +463,7 @@ def get_results(self): try: calculation = self.ctx.f_t if not calculation.is_finished_ok: - message = ('ERROR: Force theorem Fleur calculation failed somehow it has ' - 'exit status {}'.format(calculation.exit_status)) + message = f'ERROR: Force theorem Fleur calculation failed somehow it has exit status {calculation.exit_status}' self.control_end_wc(message) return self.exit_codes.ERROR_FORCE_THEOREM_FAILED except AttributeError: @@ -483,7 +488,7 @@ def get_results(self): t_energydict = [(x - minenergy) for x in t_energydict] except AttributeError as e_message: - message = ('Did not manage to read evSum or energy units after FT calculation. {}'.format(e_message)) + message = f'Did not manage to read evSum or energy units after FT calculation. {e_message}' self.control_end_wc(message) return self.exit_codes.ERROR_FORCE_THEOREM_FAILED @@ -542,7 +547,7 @@ def save_mae_output_node(**kwargs): So far it is just also parsed in as argument, because so far we are to lazy to put most of the code overworked from return_results in here. """ - for key, val in six.iteritems(kwargs): + for key, val in kwargs.items(): if key == 'out': # should be always there outpara = val outdict = {} diff --git a/aiida_fleur/workflows/mae_conv.py b/aiida_fleur/workflows/mae_conv.py index aa0e11ccc..7b1dcb2f3 100644 --- a/aiida_fleur/workflows/mae_conv.py +++ b/aiida_fleur/workflows/mae_conv.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,9 +13,7 @@ Magnetic Anisotropy Energy converging all the directions. """ -from __future__ import absolute_import import copy -import six from aiida.engine import WorkChain from aiida.engine import calcfunction as cf @@ -32,7 +29,7 @@ class FleurMaeConvWorkChain(WorkChain): This workflow calculates the Magnetic Anisotropy Energy of a structure. """ - _workflowversion = '0.2.0' + _workflowversion = '0.2.1' _default_wf_para = {'sqas': {'label': [0.0, 0.0]}, 'soc_off': []} _default_options = { @@ -90,12 +87,12 @@ def start(self): if key not in wf_default.keys(): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for MAE Conv contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for MAE Conv contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict @@ -107,7 +104,7 @@ def converge_scf(self): submit a set of Fleur calculations to converge charge density for all given SQAs. """ inputs = {} - for key, soc in six.iteritems(self.ctx.wf_dict['sqas']): + for key, soc in self.ctx.wf_dict['sqas'].items(): inputs[key] = self.get_inputs_scf() inputs[key].calc_parameters['soc'] = {'theta': soc[0], 'phi': soc[1]} inputs[key].calc_parameters = Dict(dict=inputs[key].calc_parameters) @@ -159,18 +156,18 @@ def get_results(self): original_t_energydict = {} outnodedict = {} - for label in six.iterkeys(self.ctx.wf_dict['sqas']): + for label in self.ctx.wf_dict['sqas'].keys(): calc = self.ctx[label] if not calc.is_finished_ok: - message = ('One SCF workflow was not successful: {}'.format(label)) + message = f'One SCF workflow was not successful: {label}' self.ctx.warnings.append(message) continue try: outnodedict[label] = calc.outputs.output_scf_wc_para except KeyError: - message = ('One SCF workflow failed, no scf output node: {}.' ' I skip this one.'.format(label)) + message = f'One SCF workflow failed, no scf output node: {label}. I skip this one.' self.ctx.errors.append(message) continue @@ -178,7 +175,7 @@ def get_results(self): t_e = outpara.get('total_energy', 'failed') if not isinstance(t_e, float): - message = ('Did not manage to extract float total energy from one ' 'SCF workflow: {}'.format(label)) + message = f'Did not manage to extract float total energy from one SCF workflow: {label}' self.ctx.warnings.append(message) continue e_u = outpara.get('total_energy_units', 'Htr') @@ -190,9 +187,9 @@ def get_results(self): # Find a minimal value of MAE and count it as 0 minenergy = min(t_energydict.values()) - for key in six.iterkeys(t_energydict): - original_t_energydict[key] = t_energydict[key] - t_energydict[key] = t_energydict[key] - minenergy + for key, energy in t_energydict.items(): + original_t_energydict[key] = energy + t_energydict[key] = energy - minenergy self.ctx.energydict = t_energydict self.ctx.original_energydict = original_t_energydict @@ -204,8 +201,8 @@ def return_results(self): failed_labels = [] - for label in six.iterkeys(self.ctx.wf_dict['sqas']): - if label not in six.iterkeys(self.ctx.energydict): + for label in self.ctx.wf_dict['sqas'].keys(): + if label not in self.ctx.energydict.keys(): failed_labels.append(label) out = { diff --git a/aiida_fleur/workflows/optimize_para.py b/aiida_fleur/workflows/optimize_para.py index c6c5a2032..685485ac7 100644 --- a/aiida_fleur/workflows/optimize_para.py +++ b/aiida_fleur/workflows/optimize_para.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -15,8 +14,6 @@ """ #import numpy as np -from __future__ import absolute_import -import six from aiida.plugins import DataFactory from aiida.orm import Code, load_node @@ -82,7 +79,7 @@ def start(self): check parameters, what condictions? complete? check input nodes """ - self.report('started fleur_optimize_parameter workflow version {}'.format(self._workflowversion)) + self.report(f'started fleur_optimize_parameter workflow version {self._workflowversion}') self.report('Workchain node identifiers: ') #{}".format(ProcessRegistry().current_calc_node)) ### input check ### @@ -131,7 +128,7 @@ def run_inpgen(self): structure = self.inputs.structure self.ctx.formula = structure.get_formula() label = 'scf: inpgen' - description = '{} inpgen on {}'.format(self.ctx.description_wf, self.ctx.formula) + description = f'{self.ctx.description_wf} inpgen on {self.ctx.formula}' inpgencode = self.inputs.inpgen if 'calc_parameters' in self.inputs: @@ -204,7 +201,7 @@ def return_results(self): self.report('Done, but something failed in fleur_optimize_parameter_wc.') # create link to workchain node - for link_name, node in six.iteritems(returndict): + for link_name, node in returndict.items(): self.out(link_name, node) def control_end_wc(self, errormsg): diff --git a/aiida_fleur/workflows/orbcontrol.py b/aiida_fleur/workflows/orbcontrol.py index 1b5492c61..73f3ebeae 100644 --- a/aiida_fleur/workflows/orbcontrol.py +++ b/aiida_fleur/workflows/orbcontrol.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -15,14 +14,14 @@ """ from aiida.engine import WorkChain, ToContext, if_ from aiida.engine import calcfunction as cf -from aiida.orm import Dict, load_node, Code, CalcJobNode, RemoteData +from aiida.orm import Dict, Code, StructureData, RemoteData from aiida.common import AttributeDict from aiida.common.exceptions import NotExistent -from aiida.engine import CalcJob from aiida_fleur.tools.common_fleur_wf import test_and_get_codenode -from aiida_fleur.tools.common_fleur_wf import get_inputs_fleur +from aiida_fleur.tools.common_fleur_wf import get_inputs_fleur, get_inputs_inpgen +from aiida_fleur.calculation.fleur import FleurCalculation from aiida_fleur.workflows.scf import FleurScfWorkChain from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain from aiida_fleur.data.fleurinpmodifier import FleurinpModifier @@ -64,11 +63,18 @@ def generate_density_matrix_configurations(occupations=None, configurations=None config_dict[ind] = [] if not isinstance(fixed_occ, list): - fixed_occ = [fixed_occ] + spin_occupation = fixed_occ // 2 + if fixed_occ % 2 == 0: + fixed_occ = [spin_occupation, spin_occupation] + else: + fixed_occ = [spin_occupation + 1, spin_occupation] #not ideal but for fine for now + + if any(x > 2 * l + 1 for x in fixed_occ): + raise ValueError(f'Invalid occupation {species} {orbital}: {fixed_occ}') - for spin, occ in enumerate(fixed_occ): + for occ in fixed_occ: spin_configs = [] - start = [0 for x in range(2 * l + 1)] + start = [0 for _ in range(2 * l + 1)] #Fill up the occupations until it matches the wanted one i = 0 while sum(start) < occ: @@ -123,16 +129,16 @@ class FleurOrbControlWorkChain(WorkChain): :param scf_no_ldau: (Dict), Inputs to a FleurScfWorkChain providing the initial system either converged or staring from a structure :param scf_with_ldau: (Dict), Inputs to a FleurScfWorkChain. Only the wf_parameters are valid + :param fleurinp: (FleurinpData) FleurinpData to start from if no SCF should be done + :param remote: (RemoteData) RemoteData to start from if no SCF should be done + :param structure: (StructureData) Structure to start from if no SCF should be done :param calc_parameters: (Dict), Inpgen Parameters :param settings: (Dict), additional settings for e.g retrieving files :param options: (Dict), Options for the submission of the jobs :param inpgen: (Code) :param fleur: (Code) """ - _workflowversion = '0.1.0' - - _NMMPMAT_FILE_NAME = 'n_mmp_mat' - _NMMPMAT_HDF5_FILE_NAME = 'n_mmp_mat_out' + _workflowversion = '0.3.3' _default_options = { 'resources': { @@ -152,6 +158,7 @@ class FleurOrbControlWorkChain(WorkChain): 'use_orbital_occupation': False, 'fixed_occupations': None, 'fixed_configurations': None, + 'inpxml_changes': [] } @classmethod @@ -160,30 +167,36 @@ def define(cls, spec): spec.expose_inputs(FleurScfWorkChain, namespace_options={ 'required': False, - 'populate_defaults': False + 'populate_defaults': False, + 'help': 'Inputs for SCF Workchain before adding LDA+U' }, namespace='scf_no_ldau') spec.input('remote', valid_type=RemoteData, required=False) spec.input('fleurinp', valid_type=FleurinpData, required=False) + spec.input('structure', valid_type=StructureData, required=False) + spec.input('calc_parameters', valid_type=Dict, required=False) spec.expose_inputs(FleurScfWorkChain, namespace_options={ 'required': False, - 'populate_defaults': False + 'populate_defaults': False, + 'help': 'Inputs for SCF Workchain after the LDA+U matrix was fixed' }, exclude=('structure', 'fleurinp', 'remote_data'), namespace='scf_with_ldau') spec.input('fleur', valid_type=Code, required=True) + spec.input('inpgen', valid_type=Code, required=False) spec.input('wf_parameters', valid_type=Dict, required=False) spec.input('options', valid_type=Dict, required=False) + spec.input('options_inpgen', valid_type=Dict, required=False) spec.input('settings', valid_type=Dict, required=False) + spec.input('settings_inpgen', valid_type=Dict, required=False) spec.outline(cls.start, cls.validate_input, - if_(cls.scf_no_ldau_needed)(cls.converge_scf_no_ldau), cls.create_configurations, - cls.run_fleur_fixed, cls.converge_scf, cls.return_results) + if_(cls.scf_no_ldau_needed)(cls.converge_scf_no_ldau).elif_(cls.inpgen_needed)(cls.run_inpgen), + cls.create_configurations, cls.run_fleur_fixed, cls.converge_scf, cls.return_results) spec.output('output_orbcontrol_wc_para', valid_type=Dict) - spec.output('output_orbcontrol_wc_gs_scf', valid_type=Dict) - spec.output('output_orbcontrol_wc_gs_fleurinp', valid_type=FleurinpData) + spec.expose_outputs(FleurScfWorkChain, namespace='groundstate_scf') spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', message='Invalid workchain parameters.') spec.exit_code(231, 'ERROR_INVALID_INPUT_CONFIG', message='Invalid input configuration.') @@ -198,24 +211,28 @@ def define(cls, spec): spec.exit_code(343, 'ERROR_ALL_CONFIGS_FAILED', message='Convergence LDA+U calculation failed for all Initial configurations.') + spec.exit_code(360, 'ERROR_INPGEN_CALCULATION_FAILED', message='Inpgen calculation failed.') spec.exit_code(450, 'ERROR_SCF_NOLDAU_FAILED', message='Convergence workflow without LDA+U failed.') def start(self): """ init context and some parameters """ - self.report('INFO: started orbital occupation control workflow version {}' ''.format(self._workflowversion)) + self.report(f'INFO: started orbital occupation control workflow version {self._workflowversion}') ####### init ####### # internal para /control para self.ctx.scf_no_ldau = None self.ctx.scf_no_ldau_needed = False + self.ctx.inpgen_needed = False self.ctx.fixed_configurations = [] self.ctx.successful = True self.ctx.info = [] self.ctx.warnings = [] self.ctx.errors = [] + self.ctx.description_wf = self.inputs.get('description', '') + '|fleur_orbcontrol_wc|' + self.ctx.label_wf = self.inputs.get('label', 'fleur_orbcontrol_wc') wf_default = self._wf_default if 'wf_parameters' in self.inputs: @@ -244,11 +261,11 @@ def validate_input(self): validate input """ extra_keys = [] - for key in self.ctx.wf_dict.keys(): - if key not in self._wf_default.keys(): + for key in self.ctx.wf_dict: + if key not in self._wf_default: extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for Orbcontrol contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for Orbcontrol contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM @@ -358,6 +375,13 @@ def validate_input(self): error = ('The code you provided for FLEUR does not use the plugin fleur.fleur') return self.exit_codes.ERROR_INVALID_CODE_PROVIDED + if 'inpgen' in inputs: + try: + test_and_get_codenode(inputs.inpgen, 'fleur.inpgen', use_exceptions=True) + except ValueError: + error = ('The code you provided for INPGEN does not use the plugin fleur.inpgen') + return self.exit_codes.ERROR_INVALID_CODE_PROVIDED + fleurinp = None remote = None if 'scf_no_ldau' in inputs: @@ -375,12 +399,43 @@ def validate_input(self): error = 'ERROR: you gave SCF input + fleurinp for the Orbcontrol calculation' self.control_end_wc(error) return self.exit_codes.ERROR_INVALID_INPUT_CONFIG - elif 'remote' not in inputs: - error = 'ERROR: you gave neither SCF input nor remote' + if 'structure' in inputs: + error = 'ERROR: you gave SCF input + structure for the Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + if 'calc_parameters' in inputs: + error = 'ERROR: you gave SCF input + calc_parameters for the Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + if 'inpgen' in inputs: + error = 'ERROR: you gave SCF input + inpgen for the Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + elif 'structure' in inputs: + self.ctx.inpgen_needed = True + if 'inpgen' not in inputs: + error = 'ERROR: you gave structure input but no inpgen code Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + elif 'remote' not in inputs and 'fleurinp' not in inputs: + error = 'ERROR: you gave neither SCF input nor remote or fleurinp' self.control_end_wc(error) return self.exit_codes.ERROR_INVALID_INPUT_CONFIG else: - remote = inputs.remote + if 'calc_parameters' in inputs: + error = 'ERROR: you gave remote/fleurinp input + calc_parameters for the Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + if 'structure' in inputs: + error = 'ERROR: you gave remote/fleurinp input + structure for the Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + if 'inpgen' in inputs: + error = 'ERROR: you gave remote/fleurinp input + inpgen for the Orbcontrol calculation' + self.control_end_wc(error) + return self.exit_codes.ERROR_INVALID_INPUT_CONFIG + if 'remote' in inputs: + remote = inputs.remote if 'fleurinp' in inputs: fleurinp = inputs.fleurinp @@ -392,13 +447,9 @@ def validate_input(self): return self.exit_codes.ERROR_INVALID_INPUT_PARAM if remote is not None: - parent_calcs = remote.get_incoming(node_class=CalcJob).all() - parent_calc = parent_calcs[0].node - - retrieved_filenames = [x.name for x in parent_calc.outputs.retrieved.list_objects()] - - if self._NMMPMAT_FILE_NAME in retrieved_filenames or \ - self._NMMPMAT_HDF5_FILE_NAME in retrieved_filenames: + retrieved_filenames = remote.creator.outputs.retrieved.list_object_names() + if FleurCalculation._NMMPMAT_FILE_NAME in retrieved_filenames or \ + FleurCalculation._NMMPMAT_HDF5_FILE_NAME in retrieved_filenames: error = f"ERROR: Wrong input: remote_data {'in scf_no_ldau' if 'scf_no_ldau' in inputs else ''} already contains LDA+U" self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM @@ -417,6 +468,8 @@ def converge_scf_no_ldau(self): self.report('Info: Run SCF without LDA+U') future = self.submit(FleurScfWorkChain, **inputs) + future.label = 'scf_no_ldau' + future.description = 'SCF Calculation for orbital occupation control before adding DFT+U' return ToContext(scf_no_ldau=future) def get_inputs_scf_no_ldau(self): @@ -431,8 +484,62 @@ def get_inputs_scf_no_ldau(self): if 'options' not in input_scf: input_scf.options = self.inputs.options + input_scf.metadata.call_link_label = 'scf_no_ldau' return input_scf + def inpgen_needed(self): + """ + Returns whether the inpgen should be run directly by this workchain + """ + return self.ctx.inpgen_needed + + def run_inpgen(self): + """ + Run the input generator + """ + ## prepare inputs for inpgen + structure = self.inputs.structure + self.ctx.formula = structure.get_formula() + label = 'scf: inpgen' + description = f'{self.ctx.description_wf} inpgen on {self.ctx.formula}' + + inpgencode = self.inputs.inpgen + + if 'calc_parameters' in self.inputs: + params = self.inputs.calc_parameters + else: + params = None + + if 'settings_inpgen' in self.inputs: + settings = self.inputs.settings_inpgen + else: + settings = None + + if 'options_inpgen' in self.inputs: + options = self.inputs.options_inpgen + else: + #Only take the parts that could be relevant (resources is overwritten anyway) + options = {'queue_name': self.inputs.options.get_dict().get('queue_name', '')} + if 'max_wallclock_seconds' in options: + options['max_wallclock_seconds'] = int(self.inputs.options['max_wallclock_seconds']) + + inputs_build = get_inputs_inpgen(structure, + inpgencode, + options, + label, + description, + settings=settings, + params=params) + + inputs_build.metadata.call_link_label = 'inpgen' + # Launch inpgen + self.report('INFO: run inpgen') + future = self.submit(inputs_build) + future.label = 'inpgen' + future.description = 'Inpgen calculation for Orbital occupation control workflow' + + return ToContext(inpgen=future) + def create_configurations(self): """ Creates the configurations for the initial density matrices @@ -463,7 +570,7 @@ def run_fleur_fixed(self): try: self.ctx.scf_no_ldau.outputs.output_scf_wc_para - except KeyError: + except NotExistent: message = ('ERROR: SCF workflow without LDA+U failed, no scf output node') self.ctx.errors.append(message) return self.exit_codes.ERROR_SCF_NOLDAU_FAILED @@ -475,9 +582,13 @@ def run_fleur_fixed(self): inputs, status = self.get_inputs_fixed_configurations(index, config) if status: return status + label = f'Fixed_{index}' + inputs.setdefault('metadata', {})['call_link_label'] = label res = self.submit(FleurBaseWorkChain, **inputs) - self.to_context(**{f'Fixed_{index}': res}) + res.label = label + res.description = f'DFT+U calculation with fixed configuration number {index}' + self.to_context(**{label: res}) def get_inputs_fixed_configurations(self, index, config): """ @@ -488,17 +599,27 @@ def get_inputs_fixed_configurations(self, index, config): if self.ctx.scf_no_ldau_needed: try: fleurinp = self.ctx.scf_no_ldau.outputs.fleurinp - remote_data = load_node( - self.ctx.scf_no_ldau.outputs.output_scf_wc_para['last_calc_uuid']).outputs.remote_folder + remote_data = self.ctx.scf_no_ldau.outputs.last_calc.remote_folder except NotExistent: error = 'Fleurinp generated in the SCF calculation is not found.' self.control_end_wc(error) return {}, self.exit_codes.ERROR_SCF_NOLDAU_FAILED + elif self.ctx.inpgen_needed: + if not self.ctx.inpgen.is_finished_ok: + error = 'Inpgen calculation failed' + self.control_end_wc(error) + return {}, self.exit_codes.ERROR_INPGEN_CALCULATION_FAILED + try: + fleurinp = self.ctx.inpgen.outputs.fleurinpData + except (AttributeError, NotExistent): + return {}, self.exit_codes.ERROR_INPGEN_CALCULATION_FAILED else: - remote_data = self.inputs.remote + if 'remote' in self.inputs: + remote_data = self.inputs.remote if 'fleurinp' not in self.inputs: fleurinp = get_fleurinp_from_remote_data(remote_data, store=True) - self.report(f'INFO: generated FleurinpData from {fleurinp.files}') + self.report( + f'INFO: generated FleurinpData from {fleurinp.files} from remote folder pk={remote_data.pk}') else: fleurinp = self.inputs.fleurinp @@ -511,13 +632,11 @@ def get_inputs_fixed_configurations(self, index, config): settings = {} else: settings = inputs.settings.get_dict() - - if 'remove_from_remotecopy_list' not in settings: - settings['remove_from_remotecopy_list'] = [] - settings['remove_from_remotecopy_list'].append('mixing_history*') + settings.setdefault('remove_from_remotecopy_list', []).append('mixing_history*') self.report(f'INFO: create fleurinp for config {index}') fm = FleurinpModifier(fleurinp) + modes = fleurinp.get_fleur_modes() fm.set_inpchanges({'itmax': self.ctx.wf_dict['iterations_fixed'], 'l_linMix': True, 'mixParam': 0.0}) @@ -527,6 +646,12 @@ def get_inputs_fixed_configurations(self, index, config): for config_index, config_species in config.items(): orbital = config_index.split('-')[-1] atom_species = '-'.join(config_index.split('-')[:-1]) + + if len(config_species) == 2 and modes['jspin'] == 1: + self.report(f'Configuration for species {atom_species} is given spin-polarized, ' + 'but the calculation is non-spinpolarized. Summing up configurations.') + config_species = [sum(np.array(config) for config in config_species).tolist()] + for spin, config_spin in enumerate(config_species): if self.ctx.wf_dict['use_orbital_occupation']: fm.set_nmmpmat(species_name=atom_species, @@ -539,16 +664,26 @@ def get_inputs_fixed_configurations(self, index, config): spin=spin + 1, state_occupations=config_spin) + fchanges = self.ctx.wf_dict['inpxml_changes'] + if fchanges: + try: + fm.add_task_list(fchanges) + except (ValueError, TypeError) as exc: + error = ('ERROR: Changing the inp.xml file failed. Tried to apply inpxml_changes' + f', which failed with {exc}. I abort, good luck next time!') + self.control_end_wc(error) + return {}, self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + try: fm.show(display=False, validate=True) except etree.DocumentInvalid: - error = ('ERROR: input, inp.xml changes did not validate') - self.control_end_wc(error) - return self.exit_codes.ERROR_INVALID_INPUT_FILE + self.control_end_wc('ERROR: input, inp.xml changes did not validate') + return {}, self.exit_codes.ERROR_INVALID_INPUT_FILE except ValueError as exc: - error = ('ERROR: input, inp.xml changes could not be applied.' f'The following error was raised {exc}') + error = ('ERROR: input, inp.xml changes could not be applied.' + f'The following error was raised {exc}') self.control_end_wc(error) - return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + return {}, self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED fleurinp_fixed = fm.freeze() @@ -573,30 +708,36 @@ def converge_scf(self): fixed_calc = self.ctx[f'Fixed_{index}'] if not fixed_calc.is_finished_ok: - message = ('One Base workflow (fixed nmmpmat) failed: {}'.format(index)) + message = f'One Base workflow (fixed nmmpmat) failed: {index}' self.ctx.warnings.append(message) continue try: fixed_calc.outputs.output_parameters - except KeyError: - message = ('One Base workflow (fixed nmmpmat) failed, no output node: {}.' - ' I skip this one.'.format(index)) + except NotExistent: + message = f'One Base workflow (fixed nmmpmat) failed, no output node: {index}. I skip this one.' self.ctx.errors.append(message) continue inputs.fleurinp = fixed_calc.inputs.fleurinpdata inputs.remote_data = fixed_calc.outputs.remote_folder + label = f'Relaxed_{index}' + inputs.setdefault('metadata', {})['call_link_label'] = label res = self.submit(FleurScfWorkChain, **inputs) - self.to_context(**{f'Relaxed_{index}': res}) + res.label = label + res.description = f'DFT+U calculation for configuration number {index} converging the density matrix' + self.to_context(**{label: res}) def get_inputs_scf(self): """ Get the input for the scf workchain after the fixed density matrix calculations to relax the density matrix """ - input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_with_ldau')) + if 'scf_with_ldau' in self.inputs: + input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_with_ldau')) + else: + input_scf = AttributeDict({}) if 'fleur' not in input_scf: input_scf.fleur = self.inputs.fleur @@ -608,20 +749,14 @@ def get_inputs_scf(self): settings = {} else: settings = input_scf.settings.get_dict() - - if 'remove_from_remotecopy_list' not in settings: - settings['remove_from_remotecopy_list'] = [] - settings['remove_from_remotecopy_list'].append('mixing_history*') + settings.setdefault('remove_from_remotecopy_list', []).append('mixing_history*') if 'wf_parameters' not in input_scf: scf_wf_dict = {} else: scf_wf_dict = input_scf.wf_parameters.get_dict() - if 'inpxml_changes' not in scf_wf_dict: - scf_wf_dict['inpxml_changes'] = [] - - scf_wf_dict['inpxml_changes'].append(('set_inpchanges', { + scf_wf_dict.setdefault('inpxml_changes', []).append(('set_inpchanges', { 'change_dict': { 'l_linMix': False, } @@ -642,49 +777,53 @@ def return_results(self): non_converged_configs = [] configs_list = [] outnodedict = {} - e_u = 'htr' dis_u = 'me/bohr^3' for index, config in enumerate(self.ctx.fixed_configurations): if f'Relaxed_{index}' in self.ctx: calc = self.ctx[f'Relaxed_{index}'] else: - message = ( - 'One SCF workflow was not run because the fixed calculation failed: {}'.format(f'Relaxed_{index}')) + message = (f'One SCF workflow was not run because the fixed calculation failed: Relaxed_{index}') self.ctx.warnings.append(message) self.ctx.successful = False failed_configs.append(index) + t_energylist.append(None) + distancelist.append(None) continue if not calc.is_finished_ok: - message = ('One SCF workflow was not successful: {}'.format(f'Relaxed_{index}')) + message = f'One SCF workflow was not successful: Relaxed_{index}' self.ctx.warnings.append(message) self.ctx.successful = False #We dont skip simply non-converged calculations #because we want to try to exctract the total_energy if calc.exit_status not in FleurScfWorkChain.get_exit_statuses(['ERROR_DID_NOT_CONVERGE']): failed_configs.append(index) + t_energylist.append(None) + distancelist.append(None) continue non_converged_configs.append(index) try: outputnode_scf = calc.outputs.output_scf_wc_para - except KeyError: - message = ('One SCF workflow failed, no scf output node: {}.' - ' I skip this one.'.format(f'Relaxed_{index}')) + except NotExistent: + message = f'One SCF workflow failed, no scf output node: Relaxed_{index}. I skip this one.' self.ctx.errors.append(message) self.ctx.successful = False failed_configs.append(index) + t_energylist.append(None) + distancelist.append(None) continue try: fleurinp_scf = calc.outputs.fleurinp - except KeyError: - message = ('One SCF workflow failed, no fleurinp output node: {}.' - ' I skip this one.'.format(f'Relaxed_{index}')) + except NotExistent: + message = f'One SCF workflow failed, no fleurinp output node: Relaxed_{index}. I skip this one.' self.ctx.errors.append(message) self.ctx.successful = False failed_configs.append(index) + t_energylist.append(None) + distancelist.append(None) continue # we loose the connection of the failed scf here. @@ -696,9 +835,9 @@ def return_results(self): outpara = outputnode_scf.get_dict() - t_e = outpara.get('total_energy', float('nan')) + t_e = outpara.get('total_energy', None) e_u = outpara.get('total_energy_units', 'htr') - dis = outpara.get('distance_charge', float('nan')) + dis = outpara.get('distance_charge', None) dis_u = outpara.get('distance_charge_units', 'me/bohr^3') t_energylist.append(t_e) distancelist.append(dis) @@ -715,6 +854,7 @@ def return_results(self): 'successful_configs': configs_list, 'non_converged_configs': non_converged_configs, 'failed_configs': failed_configs, + 'groundstate_configuration': None, 'info': self.ctx.info, 'warnings': self.ctx.warnings, 'errors': self.ctx.errors @@ -729,18 +869,27 @@ def return_results(self): self.report('Done, but something went wrong.... All Calculations failed. Probably something is' ' wrong in your setup') + #Find the minimal total energy in the list + if len(t_energylist) != 0: + groundstate_index = np.nanargmin(np.array(t_energylist, dtype=np.float)) + out['groundstate_configuration'] = groundstate_index + + if f'Relaxed_{groundstate_index}' in self.ctx: + groundstate_scf = self.ctx[f'Relaxed_{groundstate_index}'] + self.out_many(self.exposed_outputs(groundstate_scf, FleurScfWorkChain, namespace='groundstate_scf')) + outnode = Dict(dict=out) outnodedict['results_node'] = outnode # create links between all these nodes... outputnode_dict = create_orbcontrol_result_node(**outnodedict) + outputnode = outputnode_dict.get('output_orbcontrol_wc_para') outputnode.label = 'output_orbcontrol_wc_para' outputnode.description = ( 'Contains orbital occupation control results and information of an FleurOrbControlWorkChain run.') - returndict = {} - returndict['output_orbcontrol_wc_para'] = outputnode + self.out('output_orbcontrol_wc_para', outputnode) outputscf = outputnode_dict.get('output_orbcontrol_wc_gs_scf', None) if outputscf: @@ -748,21 +897,7 @@ def return_results(self): outputscf.description = ('SCF output from the run with the lowest total ' 'energy extracted from FleurOrbControlWorkChain') - returndict['output_orbcontrol_wc_gs_scf'] = outputscf - - outputfleurinp = outputnode_dict.get('output_orbcontrol_wc_gs_fleurinp', None) - if outputscf: - outputscf.label = 'output_orbcontrol_wc_gs_fleurinp' - outputscf.description = ('Fleurinp from the scf run with the lowest total ' - 'energy extracted from FleurOrbControlWorkChain') - - returndict['output_orbcontrol_wc_gs_fleurinp'] = outputfleurinp - - # create link to workchain node - for link_name, node in returndict.items(): - self.out(link_name, node) - - if len(t_energylist) == 0: + if all(e is None for e in t_energylist): return self.exit_codes.ERROR_ALL_CONFIGS_FAILED elif not self.ctx.successful: return self.exit_codes.ERROR_SOME_CONFIGS_FAILED @@ -795,14 +930,13 @@ def create_orbcontrol_result_node(**kwargs): # copy, because we rather produce the same node twice # then have a circle in the database for now... outputdict = outpara.get_dict() - e_list = outputdict.get('total_energy', []) - if len(e_list) != 0: - gs_nmmpmat = np.array(e_list).argmin() - gs_scf = kwargs.get(f'configuration_{gs_nmmpmat}', {}) - gs_fleurinp = kwargs.get(f'fleurinp_{gs_nmmpmat}', {}) - if not isinstance(gs_scf, dict): - outdict['output_orbcontrol_wc_gs_scf'] = gs_scf.clone() - if not isinstance(gs_fleurinp, dict): - outdict['output_orbcontrol_wc_gs_fleurinp'] = gs_fleurinp.clone() + groundstate_index = outputdict.get('groundstate_configuration') + if groundstate_index is None: + return outdict + + if f'configuration_{groundstate_index}' in kwargs: + outdict['output_orbcontrol_wc_gs_scf'] = kwargs[f'configuration_{groundstate_index}'].clone() + if f'fleurinp_{groundstate_index}' in kwargs: + outdict['output_orbcontrol_wc_gs_fleurinp'] = kwargs[f'fleurinp_{groundstate_index}'].clone() return outdict diff --git a/aiida_fleur/workflows/relax.py b/aiida_fleur/workflows/relax.py index ae6c623df..3d043f33a 100644 --- a/aiida_fleur/workflows/relax.py +++ b/aiida_fleur/workflows/relax.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,11 +11,8 @@ """ In this module you find the workflow 'FleurRelaxWorkChain' for geometry optimization. """ -from __future__ import absolute_import -from __future__ import print_function import copy import numpy as np -import six from aiida.engine import WorkChain, ToContext, while_, if_ from aiida.engine import calcfunction as cf @@ -26,11 +22,10 @@ from aiida.common.exceptions import NotExistent from aiida_fleur.workflows.scf import FleurScfWorkChain -from aiida_fleur.calculation.fleur import FleurCalculation as FleurCalc +from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain from aiida_fleur.data.fleurinp import FleurinpData from aiida_fleur.common.constants import BOHR_A from aiida_fleur.tools.StructureData_util import break_symmetry_wf -from aiida_fleur.tools.common_fleur_wf import find_nested_process class FleurRelaxWorkChain(WorkChain): @@ -38,7 +33,7 @@ class FleurRelaxWorkChain(WorkChain): This workflow performs structure optimization. """ - _workflowversion = '0.3.0' + _workflowversion = '0.4.0' _default_wf_para = { 'relax_iter': 5, # Stop if not converged after so many relaxation steps @@ -80,6 +75,7 @@ def define(cls, spec): spec.output('output_relax_wc_para', valid_type=Dict) spec.output('optimized_structure', valid_type=StructureData) + spec.expose_outputs(FleurScfWorkChain, namespace='last_scf') # exit codes spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', message='Invalid workchain parameters.') @@ -99,7 +95,7 @@ def start(self): """ Retrieve and initialize paramters of the WorkChain, validate inputs """ - self.report('INFO: Started structure relaxation workflow version {}\n'.format(self._workflowversion)) + self.report(f'INFO: Started structure relaxation workflow version {self._workflowversion}\n') self.ctx.info = [] # Collects Hints self.ctx.warnings = [] # Collects Warnings @@ -129,12 +125,12 @@ def start(self): if key not in wf_default.keys(): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for Relax contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for Relax contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict @@ -232,7 +228,7 @@ def get_inputs_first_scf(self): scf_wf_dict['mode'] = 'force' if self.ctx.wf_dict['film_distance_relaxation']: - scf_wf_dict['inpxml_changes'].append(('set_atomgr_att', { + scf_wf_dict['inpxml_changes'].append(('set_atomgroup', { 'attributedict': { 'force': { 'relaxXYZ': 'FFT' @@ -242,7 +238,7 @@ def get_inputs_first_scf(self): })) for specie_off in self.ctx.wf_dict['atoms_off']: - scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', { + scf_wf_dict['inpxml_changes'].append(('set_atomgroup_label', { 'attributedict': { 'force': { 'relaxXYZ': 'FFF' @@ -251,7 +247,7 @@ def get_inputs_first_scf(self): 'atom_label': specie_off })) - scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', { + scf_wf_dict['inpxml_changes'].append(('set_atomgroup_label', { 'attributedict': { 'force': { 'relaxXYZ': 'FFF' @@ -290,9 +286,7 @@ def get_inputs_scf(self): input_scf.wf_parameters = Dict(dict=scf_wf_dict) scf_wc = self.ctx.scf_res - last_calc = load_node(scf_wc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid']) - - input_scf.remote_data = last_calc.outputs.remote_folder + input_scf.remote_data = scf_wc.outputs.last_calc.remote_folder if self.ctx.new_fleurinp: input_scf.fleurinp = self.ctx.new_fleurinp @@ -312,11 +306,11 @@ def check_failure(self): if not scf_wc.is_finished_ok: exit_statuses = FleurScfWorkChain.get_exit_statuses(['ERROR_FLEUR_CALCULATION_FAILED']) if scf_wc.exit_status == exit_statuses[0]: - fleur_calc = load_node(scf_wc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid']) - if fleur_calc.exit_status == FleurCalc.get_exit_statuses(['ERROR_VACUUM_SPILL_RELAX'])[0]: + fleur_calc = scf_wc.outputs.last_calc.remote_folder.creator + if fleur_calc.exit_status == FleurBaseWorkChain.get_exit_statuses(['ERROR_VACUUM_SPILL_RELAX'])[0]: self.control_end_wc('ERROR: Failed due to atom and vacuum overlap') return self.exit_codes.ERROR_VACUUM_SPILL_RELAX - elif fleur_calc.exit_status == FleurCalc.get_exit_statuses(['ERROR_MT_RADII_RELAX'])[0]: + elif fleur_calc.exit_status == FleurBaseWorkChain.get_exit_statuses(['ERROR_MT_RADII_RELAX'])[0]: self.control_end_wc('ERROR: Failed due to MT overlap') return self.exit_codes.ERROR_MT_RADII_RELAX return self.exit_codes.ERROR_SCF_FAILED @@ -330,7 +324,7 @@ def condition(self): scf_wc = self.ctx.scf_res try: - last_calc = load_node(scf_wc.outputs.output_scf_wc_para.dict.last_calc_uuid) + relax_data = scf_wc.outputs.last_calc.relax_parameters except (NotExistent, AttributeError): # TODO: throw exit code # message = 'ERROR: Did not manage to read the largest force' @@ -338,7 +332,7 @@ def condition(self): # return self.exit_codes.ERROR_RELAX_FAILED return False else: - forces_data = last_calc.outputs.relax_parameters.get_dict()['posforces'][-1] + forces_data = relax_data.get_dict()['posforces'][-1] all_forces = [] for force in forces_data: all_forces.extend(force[-3:]) @@ -348,13 +342,12 @@ def condition(self): largest_now = self.ctx.forces[-1] if largest_now < self.ctx.wf_dict['force_criterion']: - self.report('INFO: Structure is converged to the largest force ' '{}'.format(self.ctx.forces[-1])) + self.report(f'INFO: Structure is converged to the largest force {self.ctx.forces[-1]}') self.ctx.reached_relax = True return False elif largest_now < self.ctx.wf_dict['change_mixing_criterion'] and self.inputs.scf.wf_parameters['force_dict'][ 'forcemix'] == 'straight': - self.report('INFO: Seems it is safe to switch to BFGS. Current largest force: ' - '{}'.format(self.ctx.forces[-1])) + self.report(f'INFO: Seems it is safe to switch to BFGS. Current largest force: {self.ctx.forces[-1]}') self.ctx.switch_bfgs = True return False @@ -379,9 +372,8 @@ def generate_new_fleurinp(self): """ # TODO do we loose provenance here, which we like to keep? scf_wc = self.ctx.scf_res - last_calc = load_node(scf_wc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid']) try: - relax_parsed = last_calc.outputs.relax_parameters + relax_parsed = scf_wc.outputs.last_calc.relax_parameters except NotExistent: return self.exit_codes.ERROR_NO_SCF_OUTPUT @@ -441,7 +433,7 @@ def get_inputs_final_scf(self): formula = structure.get_formula() input_final_scf.structure = structure input_final_scf.fleur = input_scf.fleur - input_final_scf.metadata.label = 'SCF_final_{}'.format(formula) + input_final_scf.metadata.label = f'SCF_final_{formula}' input_final_scf.metadata.description = ('Final SCF workchain running on optimized structure {}, ' 'part of relax workchain'.format(formula)) @@ -480,8 +472,7 @@ def get_results_relax(self): try: relax_out = self.ctx.scf_res.outputs.last_fleur_calc_output - last_fleur = find_nested_process(self.ctx.scf_res, FleurCalc)[-1] - retrieved_node = last_fleur.outputs.retrieved + retrieved_node = self.ctx.scf_res.outputs.last_calc.retrieved except NotExistent: return self.exit_codes.ERROR_NO_SCF_OUTPUT @@ -585,8 +576,11 @@ def return_results(self): else: outdict = create_relax_result_node(output_relax_wc_para=outnode, **con_nodes) + #Expose the outputs of the last scf calculation + self.out_many(self.exposed_outputs(self.ctx.scf_res, FleurScfWorkChain, namespace='last_scf')) + # return output nodes - for link_name, node in six.iteritems(outdict): + for link_name, node in outdict.items(): self.out(link_name, node) if self.ctx.switch_bfgs: @@ -613,7 +607,7 @@ def create_relax_result_node(**kwargs): All other inputs will be connected in the DB to these ourput nodes """ outdict = {} - for key, val in six.iteritems(kwargs): + for key, val in kwargs.items(): if key == 'output_relax_wc_para': # should always be present outnode = val.clone() # dublicate node instead of circle (keep DAG) outnode.label = 'output_relax_wc_para' diff --git a/aiida_fleur/workflows/scf.py b/aiida_fleur/workflows/scf.py index b2aac4680..f8f18c5d1 100644 --- a/aiida_fleur/workflows/scf.py +++ b/aiida_fleur/workflows/scf.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -59,7 +58,7 @@ class FleurScfWorkChain(WorkChain): like Success, last result node, list with convergence behavior """ - _workflowversion = '0.4.4' + _workflowversion = '0.5.1' _default_wf_para = { 'fleur_runmax': 4, 'density_converged': 0.00002, @@ -69,10 +68,10 @@ class FleurScfWorkChain(WorkChain): 'kpoints_force_parity': False, 'kpoints_force_odd': False, 'kpoints_force_false': False, + 'kpoints_force_gamma': False, 'nmmp_converged': 0.002, 'mode': 'density', # 'density', 'energy' or 'force' 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -85,6 +84,10 @@ class FleurScfWorkChain(WorkChain): }, 'use_relax_xml': False, 'inpxml_changes': [], + 'straight_iterations': None, + 'initial_straight_mixing': False, + 'initial_ldau_straight_mixing': False, + 'initial_ldau_straight_mix_param': 0.0, #Density matrix frozen by default, since it is the most stable option } _default_options = { @@ -120,6 +123,7 @@ def define(cls, spec): spec.output('fleurinp', valid_type=FleurinpData) spec.output('output_scf_wc_para', valid_type=Dict) spec.output('last_fleur_calc_output', valid_type=Dict) + spec.expose_outputs(FleurBaseWorkChain, namespace='last_calc') # exit codes spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', message='Invalid workchain parameters.') @@ -137,7 +141,7 @@ def start(self): """ init context and some parameters """ - self.report('INFO: started convergence workflow version {}' ''.format(self._workflowversion)) + self.report(f'INFO: started convergence workflow version {self._workflowversion}') ####### init ####### @@ -148,6 +152,7 @@ def start(self): self.ctx.calcs = [] self.ctx.abort = False self.ctx.reached_conv = True + self.ctx.run_straight_mixing = False wf_default = self._default_wf_para if 'wf_parameters' in self.inputs: @@ -196,6 +201,9 @@ def start(self): self.ctx.description_wf = self.inputs.get('description', '') + '|fleur_scf_wc|' self.ctx.label_wf = self.inputs.get('label', 'fleur_scf_wc') self.ctx.default_itmax = self.ctx.wf_dict.get('itmax_per_run', 30) + self.ctx.straight_mixing_iters = self.ctx.wf_dict.get('straight_iterations') + if self.ctx.straight_mixing_iters is None: + self.ctx.straight_mixing_iters = self.ctx.default_itmax # return para/vars self.ctx.successful = True @@ -227,11 +235,11 @@ def validate_input(self): # return True means run inpgen if false run fleur directly """ extra_keys = [] - for key in self.ctx.wf_dict.keys(): - if key not in self._default_wf_para.keys(): + for key in self.ctx.wf_dict: + if key not in self._default_wf_para: extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for SCF contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for SCF contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM @@ -268,13 +276,15 @@ def validate_input(self): self.ctx.run_inpgen = False else: error = 'ERROR: No StructureData nor FleurinpData nor RemoteData was provided' + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_CONFIG if 'inpgen' in inputs: try: test_and_get_codenode(inputs.inpgen, 'fleur.inpgen', use_exceptions=True) except ValueError: - error = ('The code you provided for inpgen of FLEUR does not use the plugin fleur.inpgen') + error = 'The code you provided for inpgen of FLEUR does not use the plugin fleur.inpgen' + self.report(error) return self.exit_codes.ERROR_INVALID_CODE_PROVIDED if 'fleur' in inputs: @@ -287,22 +297,39 @@ def validate_input(self): # check the mode in wf_dict mode = self.ctx.wf_dict.get('mode') if mode not in ['force', 'density', 'energy', 'gw']: - error = ('ERROR: Wrong mode of convergence' + ": one of 'force', 'density', 'energy' or 'gw' was expected.") + error = "ERROR: Wrong mode of convergence: one of 'force', 'density', 'energy' or 'gw' was expected." + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM max_iters = self.ctx.wf_dict.get('itmax_per_run') if max_iters <= 1: - error = ("ERROR: 'itmax_per_run' should be equal at least 2") + error = "ERROR: 'itmax_per_run' should be equal at least 2" + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_PARAM + + straight_iterations = self.ctx.wf_dict.get('straight_iterations') + if straight_iterations is not None and straight_iterations <= 1: + error = "ERROR: 'straight_iterations' should be atleast 2 if given" + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM + self.ctx.run_straight_mixing = self.ctx.wf_dict.get('initial_straight_mixing') or \ + self.ctx.wf_dict.get('initial_ldau_straight_mixing') + + if straight_iterations is not None: + if not self.ctx.run_straight_mixing: + error = "ERROR: 'initial_straight_mixing' or 'initial_ldau_straight_mixing' should be True if 'straight_iterations' is given" + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_PARAM + # check format of inpxml_changes fchanges = self.ctx.wf_dict.get('inpxml_changes', []) if fchanges: for change in fchanges: # somehow the tuple type gets destroyed on the way and becomes a list - if (not isinstance(change, tuple)) and (not isinstance(change, list)): - error = ('ERROR: Wrong Input inpxml_changes wrong format of' - ': {} should be tuple of 2. I abort'.format(change)) + if not isinstance(change, (tuple, list)): + error = f'ERROR: Wrong Input inpxml_changes wrong format of: {change} should be tuple of 2. I abort' + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM return @@ -322,7 +349,7 @@ def run_fleurinpgen(self): structure = self.inputs.structure self.ctx.formula = structure.get_formula() label = 'scf: inpgen' - description = '{} inpgen on {}'.format(self.ctx.description_wf, self.ctx.formula) + description = f'{self.ctx.description_wf} inpgen on {self.ctx.formula}' inpgencode = self.inputs.inpgen @@ -344,7 +371,8 @@ def run_fleurinpgen(self): 'distance': kpt_dist, 'force_parity': self.ctx.wf_dict.get('kpoints_force_parity', False), 'force_even': self.ctx.wf_dict.get('kpoints_force_even', False), - 'force_odd': self.ctx.wf_dict.get('kpoints_force_odd', False) + 'force_odd': self.ctx.wf_dict.get('kpoints_force_odd', False), + 'include_gamma': self.ctx.wf_dict.get('kpoints_force_gamma', False) }) inputs = { 'structure': structure, @@ -376,6 +404,42 @@ def run_fleurinpgen(self): return ToContext(inpgen=future) + def reset_straight_mixing(self): + """ + Turn off the straight mixing features again + """ + if not self.ctx.fleurinp: + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + + wf_dict = self.ctx.wf_dict + + fleurmode = FleurinpModifier(self.ctx.fleurinp) + + fleurmode.set_inpchanges({'itmax': self.ctx.default_itmax}) + #Take out straight mixing + if wf_dict.get('initial_straight_mixing'): + fleurmode.set_inpchanges({'imix': 'Anderson'}) #TODO: should take the actual value from before + if wf_dict.get('initial_ldau_straight_mixing'): + fleurmode.set_inpchanges({'l_linmix': False}) + + # validate? + try: + fleurmode.show(display=False, validate=True) + except etree.DocumentInvalid: + error = ('ERROR: input, user wanted inp.xml changes did not validate') + self.report(error) + return self.exit_codes.ERROR_INVALID_INPUT_FILE + except ValueError as exc: + error = ('ERROR: input, user wanted inp.xml changes could not be applied.' + f'The following error was raised {exc}') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + + # apply + out = fleurmode.freeze() + self.ctx.fleurinp = out + return + def change_fleurinp(self): """ This routine sets somethings in the fleurinp file before running a fleur @@ -400,7 +464,9 @@ def change_fleurinp(self): # In this case only remote_data for input structure is given # fleurinp data has to be generated from the remote inp.xml file to use change_fleurinp fleurin = get_fleurinp_from_remote_data(self.inputs.remote_data, store=True) - self.report(f'INFO: generated FleurinpData from files {fleurin}') + self.report( + f'INFO: generated FleurinpData from files {fleurin.files} from remote folder pk={self.inputs.remote_data.pk}' + ) wf_dict = self.ctx.wf_dict force_dict = wf_dict.get('force_dict') @@ -409,15 +475,28 @@ def change_fleurinp(self): fleurmode = FleurinpModifier(fleurin) + itmax = self.ctx.default_itmax + if self.ctx.run_straight_mixing: + if self.ctx.loop_count == 0: + #Set up straight mixing + itmax = self.ctx.straight_mixing_iters #Is set further below + if wf_dict.get('initial_straight_mixing'): + fleurmode.set_inpchanges({'imix': 'straight'}) + if wf_dict.get('initial_ldau_straight_mixing'): + fleurmode.set_inpchanges({ + 'l_linmix': True, + 'mixParam': wf_dict.get('initial_ldau_straight_mix_param') + }) + # set proper convergence parameters in inp.xml if converge_mode == 'density': dist = wf_dict.get('density_converged') - fleurmode.set_inpchanges({'itmax': self.ctx.default_itmax, 'minDistance': dist}) + fleurmode.set_inpchanges({'itmax': itmax, 'minDistance': dist}) elif converge_mode == 'force': force_converged = wf_dict.get('force_converged') dist = wf_dict.get('density_converged') fleurmode.set_inpchanges({ - 'itmax': self.ctx.default_itmax, + 'itmax': itmax, 'minDistance': dist, 'force_converged': force_converged, 'l_f': True, @@ -427,11 +506,11 @@ def change_fleurinp(self): }) elif converge_mode == 'energy': dist = 0.0 - fleurmode.set_inpchanges({'itmax': self.ctx.default_itmax, 'minDistance': dist}) + fleurmode.set_inpchanges({'itmax': itmax, 'minDistance': dist}) elif converge_mode == 'gw': dist = 0.0 - fleurmode.set_inpchanges({'itmax': self.ctx.default_itmax, 'minDistance': dist, 'gw': 1}) + fleurmode.set_inpchanges({'itmax': itmax, 'minDistance': dist, 'gw': 1}) if 'settings' in self.inputs: self.inputs.settings.append({'additional_retrieve_list': ['basis.hdf', 'pot.hdf', 'ecore']}) self.inputs.settings.append({'additional_remotecopy_list': ['basis.hdf', 'pot.hdf', 'ecore']}) @@ -479,13 +558,25 @@ def run_fleur(self): if status: return status - fleurin = self.ctx.fleurinp - if 'settings' in self.inputs: settings = self.inputs.settings else: settings = None + if self.ctx.run_straight_mixing and self.ctx.loop_count == 1: + status = self.reset_straight_mixing() + if status: + return status + + if settings is None: + settings = {} + else: + settings = settings.get_dict() + + settings.setdefault('remove_from_remotecopy_list', []).append('mixing_history*') + + fleurin = self.ctx.fleurinp + if self.ctx['last_base_wc']: # will this fail if fleur before failed? try needed? remote = self.ctx['last_base_wc'].outputs.remote_folder @@ -497,12 +588,11 @@ def run_fleur(self): label = ' ' description = ' ' if self.ctx.formula: - label = 'scf: fleur run {}'.format(self.ctx.loop_count + 1) - description = '{} fleur run {} on {}'.format(self.ctx.description_wf, self.ctx.loop_count + 1, - self.ctx.formula) + label = f'scf: fleur run {self.ctx.loop_count + 1}' + description = f'{self.ctx.description_wf} fleur run {self.ctx.loop_count + 1} on {self.ctx.formula}' else: - label = 'scf: fleur run {}'.format(self.ctx.loop_count + 1) - description = '{} fleur run {}, fleurinp given'.format(self.ctx.description_wf, self.ctx.loop_count + 1) + label = f'scf: fleur run {self.ctx.loop_count + 1}' + description = f'{self.ctx.description_wf} fleur run {self.ctx.loop_count + 1}, fleurinp given' code = self.inputs.fleur options = self.ctx.options.copy() @@ -517,7 +607,7 @@ def run_fleur(self): add_comp_para=self.ctx.wf_dict['add_comp_para']) future = self.submit(FleurBaseWorkChain, **inputs_builder) self.ctx.loop_count = self.ctx.loop_count + 1 - self.report('INFO: run FLEUR number: {}'.format(self.ctx.loop_count)) + self.report(f'INFO: run FLEUR number: {self.ctx.loop_count}') self.ctx.calcs.append(future) return ToContext(last_base_wc=future) @@ -541,7 +631,7 @@ def inspect_fleur(self): exit_status = base_wc.exit_status if not base_wc.is_finished_ok: - error = ('ERROR: Last Fleur calculation failed ' 'with exit status {}'.format(exit_status)) + error = f'ERROR: Last Fleur calculation failed with exit status {exit_status}' self.control_end_wc(error) return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED else: @@ -562,7 +652,8 @@ def get_res(self): if isinstance(walltime, int): self.ctx.total_wall_time = self.ctx.total_wall_time + walltime - with fleur_calcjob.outputs.retrieved.open(fleur_calcjob.process_class._OUTXML_FILE_NAME, 'r') as outxmlfile: + with fleur_calcjob.outputs.retrieved.open(fleur_calcjob.process_class._OUTXML_FILE_NAME, + 'rb') as outxmlfile: output_dict = outxml_parser(outxmlfile, minimal_mode=True, list_return=True, @@ -582,7 +673,7 @@ def get_res(self): self.ctx.distance.extend(distances) if 'ldau_info' in output_dict: - nmmp_distances = output_dict['ldau_info'].get('nmmp_distances', []) + nmmp_distances = output_dict['ldau_info'].get('density_matrix_distance', []) if nmmp_distances is not None: self.ctx.nmmp_distance.extend(nmmp_distances) @@ -611,7 +702,10 @@ def get_res(self): self.ctx.last_charge_density = self.ctx.distance[-1] if self.ctx.nmmp_distance: - self.ctx.last_nmmp_distance = max(self.ctx.nmmp_distance[-1]) + if isinstance(self.ctx.nmmp_distance[-1], list): + self.ctx.last_nmmp_distance = max(self.ctx.nmmp_distance[-1]) + else: + self.ctx.last_nmmp_distance = self.ctx.nmmp_distance[-1] def condition(self): """ @@ -629,7 +723,7 @@ def condition(self): forces = self.ctx.all_forces if len(forces) >= 2: self.ctx.forcediff = max( - [abs(forces[-1][i][k] - forces[-2][i][k]) for i in range(len(forces[-1])) for k in range(3)]) + abs(forces[-1][i][k] - forces[-2][i][k]) for i in range(len(forces[-1])) for k in range(3)) else: self.ctx.forcediff = 'can not be determined' @@ -721,60 +815,52 @@ def return_results(self): outputnode_dict['warnings'] = self.ctx.warnings outputnode_dict['errors'] = self.ctx.errors + num_iterations = last_calc_out_dict.get('number_of_iterations_total', None) if self.ctx.successful and self.ctx.reached_conv: if len(self.ctx.total_energy) <= 1: # then len(self.ctx.all_forces) <= 1 too self.report('STATUS: Done, the convergence criteria are reached.\n' 'INFO: The charge density of the FLEUR calculation ' - 'converged after {} FLEUR runs, {} iterations and {} sec ' - 'walltime to {} "me/bohr^3" \n' + f'converged after {self.ctx.loop_count} FLEUR runs, {num_iterations} ' + f'iterations and {self.ctx.total_wall_time} sec ' + f'walltime to {outputnode_dict["distance_charge"]} "me/bohr^3" \n' 'INFO: Did not manage to get energy and largest force difference ' - 'between two last iterations, probably converged in a single iteration' - ''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total', None), - self.ctx.total_wall_time, outputnode_dict['distance_charge'])) - if self.ctx.last_nmmp_distance > 0.0: - self.report('INFO: The LDA+U density matrix is converged to {} change ' - 'of all matrix elements'.format(self.ctx.last_nmmp_distance)) + 'between two last iterations, probably converged in a single iteration') else: self.report('STATUS: Done, the convergence criteria are reached.\n' 'INFO: The charge density of the FLEUR calculation ' - 'converged after {} FLEUR runs, {} iterations and {} sec ' - 'walltime to {} "me/bohr^3" \n' + f'converged after {self.ctx.loop_count} FLEUR runs, {num_iterations} ' + f'iterations and {self.ctx.total_wall_time} sec ' + f'walltime to {outputnode_dict["distance_charge"]} "me/bohr^3" \n' 'INFO: The total energy difference of the last two iterations ' - 'is {} Htr and largest force difference is {} Htr/bohr' - ''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total', - None), self.ctx.total_wall_time, - outputnode_dict['distance_charge'], self.ctx.energydiff, self.ctx.forcediff)) - if self.ctx.last_nmmp_distance > 0.0: - self.report('INFO: The LDA+U density matrix is converged to {} change ' - 'of all matrix elements'.format(self.ctx.last_nmmp_distance)) + f'is {self.ctx.energydiff} Htr and largest force difference is ' + f'{self.ctx.forcediff} Htr/bohr') elif self.ctx.successful and not self.ctx.reached_conv: if len(self.ctx.total_energy) <= 1: # then len(self.ctx.all_forces) <= 1 too self.report('STATUS/WARNING: Done, the maximum number of runs ' 'was reached.\n INFO: The ' 'charge density of the FLEUR calculation, ' - 'after {} FLEUR runs, {} iterations and {} sec ' - 'walltime is {} "me/bohr^3"\n' + f'after {self.ctx.loop_count} FLEUR runs, {num_iterations} ' + f' iterations and {self.ctx.total_wall_time} sec ' + f'walltime is {outputnode_dict["distance_charge"]} "me/bohr^3"\n' 'INFO: can not extract energy and largest force difference between' - ' two last iterations, probably converged in a single iteration' - ''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total', None), - self.ctx.total_wall_time, outputnode_dict['distance_charge'])) + ' two last iterations, probably converged in a single iteration') else: self.report('STATUS/WARNING: Done, the maximum number of runs ' 'was reached.\n INFO: The ' 'charge density of the FLEUR calculation, ' - 'after {} FLEUR runs, {} iterations and {} sec ' - 'walltime is {} "me/bohr^3"\n' + f'after {self.ctx.loop_count} FLEUR runs, {num_iterations} ' + f' iterations and {self.ctx.total_wall_time} sec ' + f'walltime is {outputnode_dict["distance_charge"]} "me/bohr^3"\n' 'INFO: The total energy difference of the last two iterations ' - 'is {} Htr and largest force difference is {} Htr/bohr\n' - ''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total', - None), self.ctx.total_wall_time, - outputnode_dict['distance_charge'], self.ctx.energydiff, self.ctx.forcediff)) - if self.ctx.last_nmmp_distance > 0.0: - self.report('INFO: The LDA+U density matrix is converged to {} change ' - 'of all matrix elements'.format(self.ctx.last_nmmp_distance)) + f'is {self.ctx.energydiff} Htr and largest force difference is' + f'{self.ctx.forcediff} Htr/bohr\n') else: # Termination ok, but not converged yet... if self.ctx.abort: # some error occurred, do not use the output. - self.report('STATUS/ERROR: I abort, see logs and ' 'errors/warning/hints in output_scf_wc_para') + self.report('STATUS/ERROR: I abort, see logs and errors/warning/hints in output_scf_wc_para') + + if self.ctx.last_nmmp_distance > 0.0: + self.report(f'INFO: The LDA+U density matrix is converged to {self.ctx.last_nmmp_distance} change ' + 'of all matrix elements') outputnode_t = Dict(dict=outputnode_dict) # this is unsafe so far, because last_calc_out could not exist... @@ -792,6 +878,9 @@ def return_results(self): if last_calc_out: outdict['last_fleur_calc_output'] = last_calc_out + if self.ctx.last_base_wc: + self.out_many(self.exposed_outputs(self.ctx.last_base_wc, FleurBaseWorkChain, namespace='last_calc')) + #outdict['output_scf_wc_para'] = outputnode for link_name, node in outdict.items(): self.out(link_name, node) diff --git a/aiida_fleur/workflows/ssdisp.py b/aiida_fleur/workflows/ssdisp.py index 0ea2c7c09..36f8814bb 100644 --- a/aiida_fleur/workflows/ssdisp.py +++ b/aiida_fleur/workflows/ssdisp.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,17 +13,16 @@ spin spiral dispersion using scalar-relatevistic Hamiltonian. """ -from __future__ import absolute_import import copy -import six #from six.moves import map from lxml import etree +from ase.dft.kpoints import monkhorst_pack from aiida.engine import WorkChain, ToContext, if_ from aiida.engine import calcfunction as cf from aiida.orm import Code, load_node -from aiida.orm import RemoteData, Dict +from aiida.orm import RemoteData, Dict, KpointsData from aiida.common import AttributeDict from aiida.common.exceptions import NotExistent @@ -42,7 +40,7 @@ class FleurSSDispWorkChain(WorkChain): This workflow calculates spin spiral dispersion of a structure. """ - _workflowversion = '0.2.0' + _workflowversion = '0.2.1' _default_options = { 'resources': { @@ -64,11 +62,11 @@ class FleurSSDispWorkChain(WorkChain): 'q_vectors': [[0.0, 0.0, 0.0], [0.125, 0.0, 0.0], [0.250, 0.0, 0.0], [0.375, 0.0, 0.0]], 'ref_qss': [0.0, 0.0, 0.0], 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 }, + 'kmesh_force_theorem': None, 'inpxml_changes': [] } @@ -115,7 +113,7 @@ def start(self): """ Retrieve and initialize paramters of the WorkChain """ - self.report('INFO: started Spin Stiffness calculation workflow version {}\n' ''.format(self._workflowversion)) + self.report(f'INFO: started Spin Stiffness calculation workflow version {self._workflowversion}\n') self.ctx.info = [] self.ctx.warnings = [] self.ctx.errors = [] @@ -133,12 +131,12 @@ def start(self): if key not in wf_default.keys(): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for SSDisp contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for SSDisp contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict @@ -156,7 +154,7 @@ def start(self): options = defaultoptions # extend options given by user using defaults - for key, val in six.iteritems(defaultoptions): + for key, val in defaultoptions.items(): options[key] = options.get(key, val) self.ctx.options = options @@ -229,8 +227,8 @@ def get_inputs_scf(self): scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {'change_dict': changes_dict})) # change beta parameter - for key, val in six.iteritems(self.ctx.wf_dict.get('beta')): - scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', { + for key, val in self.ctx.wf_dict.get('beta').items(): + scf_wf_dict['inpxml_changes'].append(('set_atomgroup_label', { 'attributedict': { 'nocoParams': { 'beta': val @@ -278,76 +276,68 @@ def change_fleurinp(self): # copy inpchanges from wf parameters fchanges = self.ctx.wf_dict.get('inpxml_changes', []) # create forceTheorem tags - fchanges.extend([('create_tag', { - 'xpath': '/fleurInput', - 'newelement': 'forceTheorem' - }), ('create_tag', { - 'xpath': '/fleurInput/forceTheorem', - 'newelement': 'spinSpiralDispersion' - })]) - - for i, vectors in enumerate(self.ctx.wf_dict['q_vectors']): - - fchanges.append(('create_tag', { - 'xpath': '/fleurInput/forceTheorem/spinSpiralDispersion', - 'newelement': 'q' - })) - fchanges.append(('xml_set_text_occ', { - 'xpathn': '/fleurInput/forceTheorem/spinSpiralDispersion/q', - 'text': ' '.join(six.moves.map(str, vectors)), - 'create': False, - 'occ': i - })) + fchanges.append(('set_complex_tag', { + 'tag_name': 'spinSpiralDispersion', + 'create': True, + 'changes': { + 'q': self.ctx.wf_dict['q_vectors'] + } + })) changes_dict = {'itmax': 1, 'l_noco': True, 'ctail': False, 'l_ss': True} fchanges.append(('set_inpchanges', {'change_dict': changes_dict})) + if self.ctx.wf_dict['kmesh_force_theorem'] is not None: + kmesh = KpointsData() + kmesh.set_kpoints(monkhorst_pack(self.ctx.wf_dict['kmesh_force_theorem'])) + kmesh.store() + fchanges.append(('set_kpointsdata', { + 'kpointsdata_uuid': kmesh.uuid, + 'switch': True, + 'kpoint_type': 'mesh' + })) + # change beta parameter - for key, val in six.iteritems(self.ctx.wf_dict.get('beta')): - fchanges.append(('set_atomgr_att_label', { + for label, beta in self.ctx.wf_dict['beta'].items(): + fchanges.append(('set_atomgroup_label', { 'attributedict': { 'nocoParams': { - 'beta': val + 'beta': beta } }, - 'atom_label': key + 'atom_label': label })) if fchanges: # change inp.xml file fleurmode = FleurinpModifier(fleurin) - avail_ac_dict = fleurmode.get_avail_actions() - - # apply further user dependend changes - for change in fchanges: - function = change[0] - para = change[1] - method = avail_ac_dict.get(function, None) - if not method: - error = ("ERROR: Input 'inpxml_changes', function {} " - 'is not known to fleurinpmodifier class, ' - 'please check/test your input. I abort...' - ''.format(function)) - self.control_end_wc(error) - return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED - - else: # apply change - method(**para) - - # validate + try: + fleurmode.add_task_list(fchanges) + except (ValueError, TypeError) as exc: + error = ('ERROR: Changing the inp.xml file failed. Tried to apply inpxml_changes' + f', which failed with {exc}. I abort, good luck next time!') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED + + # validate? try: fleurmode.show(display=False, validate=True) except etree.DocumentInvalid: error = ('ERROR: input, user wanted inp.xml changes did not validate') - self.control_end_wc(error) + self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_FILE + except ValueError as exc: + error = ('ERROR: input, user wanted inp.xml changes could not be applied.' + f'The following error was raised {exc}') + self.control_end_wc(error) + return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED # apply out = fleurmode.freeze() self.ctx.fleurinp = out - return else: # otherwise do not change the inp.xml self.ctx.fleurinp = fleurin - return + + return def force_after_scf(self): ''' @@ -463,8 +453,7 @@ def get_results(self): try: calculation = self.ctx.f_t if not calculation.is_finished_ok: - message = ('ERROR: Force theorem Fleur calculation failed somehow it has ' - 'exit status {}'.format(calculation.exit_status)) + message = f'ERROR: Force theorem Fleur calculation failed somehow it has exit status {calculation.exit_status}' self.control_end_wc(message) return self.exit_codes.ERROR_FORCE_THEOREM_FAILED except AttributeError: diff --git a/aiida_fleur/workflows/ssdisp_conv.py b/aiida_fleur/workflows/ssdisp_conv.py index c14c348f9..072bda702 100644 --- a/aiida_fleur/workflows/ssdisp_conv.py +++ b/aiida_fleur/workflows/ssdisp_conv.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,9 +13,7 @@ Spin Spiral energy Dispersion converging all the directions. """ -from __future__ import absolute_import import copy -import six from aiida.engine import WorkChain from aiida.engine import calcfunction as cf @@ -31,7 +28,7 @@ class FleurSSDispConvWorkChain(WorkChain): This workflow calculates the Spin Spiral Dispersion of a structure. """ - _workflowversion = '0.2.0' + _workflowversion = '0.2.1' _default_wf_para = { 'beta': { @@ -87,12 +84,12 @@ def start(self): if key not in wf_default.keys(): extra_keys.append(key) if extra_keys: - error = 'ERROR: input wf_parameters for SSDisp Conv contains extra keys: {}'.format(extra_keys) + error = f'ERROR: input wf_parameters for SSDisp Conv contains extra keys: {extra_keys}' self.report(error) return self.exit_codes.ERROR_INVALID_INPUT_PARAM # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict @@ -104,7 +101,7 @@ def converge_scf(self): submit a set of Fleur calculations to converge charge density for all given SQAs. """ inputs = {} - for key, q_vector in six.iteritems(self.ctx.wf_dict['q_vectors']): + for key, q_vector in self.ctx.wf_dict['q_vectors'].items(): inputs[key] = self.get_inputs_scf() if self.ctx.wf_dict['suppress_symmetries']: inputs[key].calc_parameters['qss'] = {'x': 1.221, 'y': 0.522, 'z': -0.5251} @@ -135,8 +132,8 @@ def get_inputs_scf(self): scf_wf_dict['inpxml_changes'] = [] # change beta parameter - for key, val in six.iteritems(self.ctx.wf_dict.get('beta')): - scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', { + for key, val in self.ctx.wf_dict.get('beta').items(): + scf_wf_dict['inpxml_changes'].append(('set_atomgroup_label', { 'attributedict': { 'nocoParams': { 'beta': val @@ -164,18 +161,18 @@ def get_results(self): outnodedict = {} htr_to_eV = 27.21138602 - for label in six.iterkeys(self.ctx.wf_dict['q_vectors']): + for label in self.ctx.wf_dict['q_vectors'].keys(): calc = self.ctx[label] if not calc.is_finished_ok: - message = ('One SCF workflow was not successful: {}'.format(label)) + message = f'One SCF workflow was not successful: {label}' self.ctx.warnings.append(message) continue try: outnodedict[label] = calc.outputs.output_scf_wc_para except KeyError: - message = ('One SCF workflow failed, no scf output node: {}.' ' I skip this one.'.format(label)) + message = f'One SCF workflow failed, no scf output node: {label}. I skip this one.' self.ctx.errors.append(message) continue @@ -183,7 +180,7 @@ def get_results(self): t_e = outpara.get('total_energy', 'failed') if not isinstance(t_e, float): - message = ('Did not manage to extract float total energy from one ' 'SCF workflow: {}'.format(label)) + message = f'Did not manage to extract float total energy from one SCF workflow: {label}' self.ctx.warnings.append(message) continue e_u = outpara.get('total_energy_units', 'Htr') @@ -195,9 +192,9 @@ def get_results(self): # Find a minimal value of Spiral and count it as 0 minenergy = min(t_energydict.values()) - for key in six.iterkeys(t_energydict): - original_t_energydict[key] = t_energydict[key] - t_energydict[key] = t_energydict[key] - minenergy + for key, energy in t_energydict.items(): + original_t_energydict[key] = energy + t_energydict[key] = energy - minenergy self.ctx.energydict = t_energydict self.ctx.original_energydict = original_t_energydict @@ -209,8 +206,8 @@ def return_results(self): failed_labels = [] - for label in six.iterkeys(self.ctx.wf_dict['q_vectors']): - if label not in six.iterkeys(self.ctx.energydict): + for label in self.ctx.wf_dict['q_vectors'].keys(): + if label not in self.ctx.energydict.keys(): failed_labels.append(label) out = { diff --git a/aiida_fleur/workflows/strain.py b/aiida_fleur/workflows/strain.py index 4f6863e35..4a44b376c 100644 --- a/aiida_fleur/workflows/strain.py +++ b/aiida_fleur/workflows/strain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,12 +13,8 @@ of deformation potential """ -from __future__ import absolute_import -from __future__ import print_function import numpy as np -import six - from aiida.plugins import DataFactory from aiida.orm import Code, load_node from aiida.orm import Float, StructureData, Dict @@ -54,7 +49,7 @@ class FleurStrainWorkChain(WorkChain): about general succeed, fit results and so on. """ - _workflowversion = '0.3.5' + _workflowversion = '0.3.6' _default_options = { 'resources': { @@ -70,7 +65,6 @@ class FleurStrainWorkChain(WorkChain): _wf_default = { 'fleur_runmax': 4, 'density_converged': 0.02, - 'serial': False, 'itmax_per_run': 30, 'inpxml_changes': [], 'points': 3, @@ -78,11 +72,11 @@ class FleurStrainWorkChain(WorkChain): 'guess': 1.00 } - _scf_keys = ['fleur_runmax', 'density_converged', 'serial', 'itmax_per_run', 'inpxml_changes'] + _scf_keys = ['fleur_runmax', 'density_converged', 'itmax_per_run', 'inpxml_changes'] @classmethod def define(cls, spec): - super(FleurStrainWorkChain, cls).define(spec) + super().define(spec) spec.input('wf_parameters', valid_type=Dict, required=False) spec.input('structure', valid_type=StructureData, required=True) spec.input('calc_parameters', valid_type=Dict, required=False) @@ -105,7 +99,7 @@ def start(self): check parameters, what conditions? complete? check input nodes """ - self.report('Started strain workflow version {}'.format(self._workflowversion)) + self.report(f'Started strain workflow version {self._workflowversion}') self.ctx.last_calc2 = None self.ctx.calcs = [] @@ -132,14 +126,13 @@ def start(self): wf_dict = wf_default # extend wf parameters given by user using defaults - for key, val in six.iteritems(wf_default): + for key, val in wf_default.items(): wf_dict[key] = wf_dict.get(key, val) self.ctx.wf_dict = wf_dict self.ctx.points = wf_dict.get('points', 3) self.ctx.step = wf_dict.get('step', 0.02) self.ctx.guess = wf_dict.get('guess', 1.00) - self.ctx.serial = wf_dict.get('serial', False) # True self.ctx.max_number_runs = wf_dict.get('fleur_runmax', 4) # initialize the dictionary using defaults if no options are given @@ -150,7 +143,7 @@ def start(self): options = defaultoptions # extend options given by user using defaults - for key, val in six.iteritems(defaultoptions): + for key, val in defaultoptions.items(): options[key] = options.get(key, val) self.ctx.options = options @@ -184,7 +177,7 @@ def structures(self): for point in range(points): self.ctx.scalelist.append(startscale + point * step) - self.report('scaling factors which will be calculated:{}'.format(self.ctx.scalelist)) + self.report(f'scaling factors which will be calculated:{self.ctx.scalelist}') self.ctx.org_volume = self.inputs.structure.get_cell_volume() self.ctx.structurs = strain_structures(self.inputs.structure, self.ctx.scalelist) @@ -200,7 +193,7 @@ def converge_scf(self): natoms = len(struc.sites) label = str(self.ctx.scalelist[i]) label_c = '|strain| fleur_scf_wc' - description = '|FleurStrainWorkChain|fleur_scf_wc|scale {}, {}'.format(label, i) + description = f'|FleurStrainWorkChain|fleur_scf_wc|scale {label}, {i}' # inputs['label'] = label_c # inputs['description'] = description @@ -260,7 +253,7 @@ def return_results(self): calc = self.ctx[label] if not calc.is_finished_ok: - message = ('One SCF workflow was not successful: {}'.format(label)) + message = f'One SCF workflow was not successful: {label}' self.ctx.warnings.append(message) self.ctx.successful = False continue @@ -268,7 +261,7 @@ def return_results(self): try: _ = calc.outputs.output_scf_wc_para except KeyError: - message = ('One SCF workflow failed, no scf output node: {}.' ' I skip this one.'.format(label)) + message = f'One SCF workflow failed, no scf output node: {label}. I skip this one.' self.ctx.errors.append(message) self.ctx.successful = False continue @@ -302,7 +295,7 @@ def return_results(self): gs_scale = volume * natoms / self.ctx.org_volume if (volume * natoms < volumes[0]) or (volume * natoms > volumes[-1]): warn = ('Groundstate volume was not in the scaling range.') - hint = ('Consider rerunning around point {}'.format(gs_scale)) + hint = f'Consider rerunning around point {gs_scale}' self.ctx.info.append(hint) self.ctx.warnings.append(warn) else: @@ -361,7 +354,7 @@ def return_results(self): outdict = create_strain_result_node(outpara=outputnode_t) # create link to work-chain node - for link_name, node in six.iteritems(outdict): + for link_name, node in outdict.items(): self.out(link_name, node) def control_end_wc(self, errormsg): @@ -382,7 +375,7 @@ def create_strain_result_node(**kwargs): This work function will create the output node in the database. It also connects the output_node to all nodes the information comes from. """ - for key, val in six.iteritems(kwargs): + for key, val in kwargs.items(): if key == 'outpara': outpara = val outdict = {} diff --git a/docs/requirements_for_rtd.txt b/docs/requirements_for_rtd.txt deleted file mode 100644 index 59551695c..000000000 --- a/docs/requirements_for_rtd.txt +++ /dev/null @@ -1,9 +0,0 @@ -pip>=18.0 -setuptools>34 -lxml>=3.6.4 -aiida-core>=1.0.1 -masci-tools -ase -pymatgen -sphinx_click -docutils<0.17 diff --git a/docs/source/conf.py b/docs/source/conf.py index 7aac4a77f..99ed8a974 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -39,7 +39,8 @@ # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom # ones. -extensions = ['sphinx.ext.autodoc', +extensions = ['myst_parser', + 'sphinx.ext.autodoc', 'sphinx.ext.mathjax', 'sphinx.ext.doctest', 'sphinx.ext.todo', @@ -52,10 +53,13 @@ todo_include_todos = True intersphinx_mapping = { - # 'python': ('https://docs.python.org/2.7', None), 'aiida': ('https://aiida-core.readthedocs.io/en/latest/', None), 'masci-tools': ('https://masci-tools.readthedocs.io/en/latest/', None), - 'ase': ('https://wiki.fysik.dtu.dk/ase/', None) + 'ase': ('https://wiki.fysik.dtu.dk/ase/', None), + 'numpy': ('https://numpy.org/doc/stable/', None), + 'python': ('https://docs.python.org/3', None), + 'lxml': ('https://lxml.de/apidoc/',None), + 'h5py': ('https://docs.h5py.org/en/latest/', None) } nitpick_ignore = [('py:obj', 'module')] @@ -64,8 +68,7 @@ # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] -# The suffix of source filenames. -source_suffix = '.rst' +myst_enable_extensions = [] # The encoding of source files. #source_encoding = 'utf-8-sig' @@ -74,15 +77,15 @@ master_doc = 'index' # General information about the project. -project = u'AiiDA-FLEUR' +project = 'AiiDA-FLEUR' #copyright = u'2016-2019, Jens Broeder' copyright_first_year = 2016 -copyright_owners = u'FZ Jülich GmbH, Germany' +copyright_owners = 'FZ Jülich GmbH, Germany' current_year = time.localtime().tm_year copyright_year_string = current_year if current_year == copyright_first_year else '{}-{}'.format( copyright_first_year, current_year) -copyright = u'{}, {}. All rights reserved'.format(copyright_year_string, copyright_owners) +copyright = f'{copyright_year_string}, {copyright_owners}. All rights reserved' # The version info for the project you're documenting, acts as replacement for @@ -246,7 +249,7 @@ # (source start file, target name, title, # author, documentclass [howto, manual, or own class]). latex_documents = [ - ('index', 'aiida-fleur.tex', u'AiiDa-FLEUR Documentation', + ('index', 'aiida-fleur.tex', 'AiiDa-FLEUR Documentation', author.replace(',', r'\and'), 'manual'), ] @@ -357,7 +360,7 @@ def setup(app): # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). man_pages = [ - ('index', 'aiida-fleur', u'AiiDA-FLEUR Documentation', + ('index', 'aiida-fleur', 'AiiDA-FLEUR Documentation', [author], 1) ] @@ -371,7 +374,7 @@ def setup(app): # (source start file, target name, title, author, # dir menu entry, description, category) texinfo_documents = [ - ('index', 'aiida-fleur', u'AiiDA-Fleur Documentation', + ('index', 'aiida-fleur', 'AiiDA-Fleur Documentation', author, 'aiida-fleur', 'One line description of project.', 'Miscellaneous'), ] @@ -391,7 +394,7 @@ def setup(app): # -- Options for Epub output --------------------------------------------------- # Bibliographic Dublin Core info. -epub_title = u'AiiDA-FLEUR' +epub_title = 'AiiDA-FLEUR' epub_author = author epub_publisher = author epub_copyright = copyright @@ -435,10 +438,11 @@ def setup(app): tuple(line.strip().split(None, 1)) for line in handle.readlines() if line.strip() and not line.startswith('#') ] +# These folders are copied to the documentation's HTML output html_static_path = ['_static'] -html_context = { - 'css_files': [ - '_static/theme_overrides.css', # override wide tables in RTD theme - ], -} +# These paths are either relative to html_static_path +# or fully qualified paths (eg. https://...) +html_css_files = [ + 'theme_overrides.css', +] diff --git a/docs/source/index.rst b/docs/source/index.rst index 23993a7d1..a35c516ef 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -220,6 +220,15 @@ reference to the source code. The search is your friend. module_guide/mg_index .. apidoc/aiida_fleur +********************** +Reference +********************** + +.. toctree:: + :maxdepth: 2 + + reference/index + ****************** Indices and tables diff --git a/docs/source/module_guide/code.rst b/docs/source/module_guide/code.rst index 50cce24a2..2356c184a 100644 --- a/docs/source/module_guide/code.rst +++ b/docs/source/module_guide/code.rst @@ -133,6 +133,12 @@ OrbControl: Self-consistent calculation of groundstate density matrix with LDA+U .. automodule:: aiida_fleur.workflows.orbcontrol :members: +CFCoeff: Calculation of 4f crystal field coefficients +------------------------------------------------------ + +.. automodule:: aiida_fleur.workflows.cfcoeff + :members: + Commandline interface (CLI) diff --git a/docs/source/nitpick-exceptions b/docs/source/nitpick-exceptions index 7c5dfdc82..94f76b2bc 100644 --- a/docs/source/nitpick-exceptions +++ b/docs/source/nitpick-exceptions @@ -224,3 +224,9 @@ py:mod click py:class click.Choice py:func click.Option.get_default + +py:class etree._Element +py:class etree._ElementTree + +py:class ModifierTask +py:class FleurXMLModifier diff --git a/docs/source/reference/_changelog.md b/docs/source/reference/_changelog.md new file mode 100644 index 000000000..a5cd2185b --- /dev/null +++ b/docs/source/reference/_changelog.md @@ -0,0 +1,4 @@ +```{include} ../../../CHANGELOG.md +:relative-docs: docs/ +:relative-images: +``` diff --git a/docs/source/reference/index.rst b/docs/source/reference/index.rst new file mode 100644 index 000000000..22d1b42b7 --- /dev/null +++ b/docs/source/reference/index.rst @@ -0,0 +1,7 @@ +Reference +========== + +.. toctree:: + :maxdepth: 2 + + _changelog.md diff --git a/docs/source/user_guide/data/fleurinp_data.rst b/docs/source/user_guide/data/fleurinp_data.rst index 73b469c03..3508c699d 100644 --- a/docs/source/user_guide/data/fleurinp_data.rst +++ b/docs/source/user_guide/data/fleurinp_data.rst @@ -165,4 +165,4 @@ line to ``inpxml_changes`` of workchain parameters: # in this example the atomgroup, to which the atom with label '222' belongs, # will be modified fm = FleurinpModifier(SomeFleurinp) - fm.set_atomgr_att_label(attributedict={'force': {'relaxXYZ': 'FFF'}, atom_label=' 222') + fm.set_atomgroup_label(attributedict={'force': {'relaxXYZ': 'FFF'}, atom_label=' 222') diff --git a/docs/source/user_guide/hints/exit_codes.rst b/docs/source/user_guide/hints/exit_codes.rst index 9d80a8cbf..b60e0b633 100644 --- a/docs/source/user_guide/hints/exit_codes.rst +++ b/docs/source/user_guide/hints/exit_codes.rst @@ -139,6 +139,8 @@ The list of all exit codes implemented in AiiDA-FLEUR: +-----------+---------------------------------------------------------+------------------------+ | 316 | Calculation failed due to time limits. | FleurCalculation | +-----------+---------------------------------------------------------+------------------------+ +| 318 | Calculation failed due to a missing dependency | FleurCalculation | ++-----------+---------------------------------------------------------+------------------------+ | 334 | Reference calculation failed. | DMI | +-----------+---------------------------------------------------------+------------------------+ | 334 | Reference calculation failed. | MAE | @@ -185,6 +187,8 @@ The list of all exit codes implemented in AiiDA-FLEUR: +-----------+---------------------------------------------------------+------------------------+ | 360 | Inpgen calculation failed | SCF | +-----------+---------------------------------------------------------+------------------------+ +| 360 | Inpgen calculation failed | OrbControl | ++-----------+---------------------------------------------------------+------------------------+ | 361 | Fleur calculation failed | SCF | +-----------+---------------------------------------------------------+------------------------+ | 380 | Specified substrate is not bcc or fcc, | CreateMagnetic | @@ -194,6 +198,9 @@ The list of all exit codes implemented in AiiDA-FLEUR: +-----------+---------------------------------------------------------+------------------------+ | 383 | EOS WorkChain failed. | CreateMagnetic | +-----------+---------------------------------------------------------+------------------------+ +| 388 | Fleur Calculation failed due to time limits | FleurBase | +| | and it cannot be resolved (e.g because of no cdn file) | | ++-----------+---------------------------------------------------------+------------------------+ | 389 | FLEUR calculation failed due to memory issue | FleurBase | | | and it can not be solved for this scheduler | | +-----------+---------------------------------------------------------+------------------------+ diff --git a/docs/source/user_guide/workflows/cfcoeff_wc.rst b/docs/source/user_guide/workflows/cfcoeff_wc.rst new file mode 100644 index 000000000..93d704c86 --- /dev/null +++ b/docs/source/user_guide/workflows/cfcoeff_wc.rst @@ -0,0 +1,131 @@ +.. _cfcoeff_wc: + +Fleur crystal field workflow +------------------------------------- + +* **Current version**: 0.2.0 +* **Class**: :py:class:`~aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain` +* **String to pass to the** :py:func:`~aiida.plugins.WorkflowFactory`: ``fleur.cfcoeff`` +* **Workflow type**: Scientific workchain +* **Aim**: Calculate 4f Crystal field coefficients + +.. contents:: + +Import Example: + +.. code-block:: python + + from aiida_fleur.workflows.cfcoeff import FleurCFCoeffWorkChain + #or + WorkflowFactory('fleur.cfcoeff') + +Description/Purpose +^^^^^^^^^^^^^^^^^^^ + +Calculates the 4f crystal field coefficients for a given structure using the method. +described in C.E. Patrick, J.B. Staunton: J. Phys.: Condens. Matter 31, 305901 (2019). + +This method boils down to the formula + +.. math:: + B_{lm} = \sqrt{\frac{2l+1}{4\pi}} \int^{R_{MT}}\! dr r^2 V_{lm}(r)n_{4f}(r) + +where :math:`V_{lm}(r)` is the potential of the surroundings of the 4f site and +:math:`n_{4f}(r)` is the spherical charge density of the 4f state. The potential +is calculated using one of two options: + + 1. Calculate the potential of an analogue structure, where the 4f atom is + replaced by a ytrrium atom. + 2. Calculate the potential from the system including the 4f atom directly. + +This is done by first calculating the converged charge density for the 4f structure +and if used the analogue structure with the FleurScfWorkChain. Then a subsequent calculation +is done to extract the potentials/charge density. The calculation of the formula above +is done after with the :py:class:`~masci_tools.tools.cf_calculation.CFCalculation` tool in `masci-tools`. + +Input nodes +^^^^^^^^^^^ + +The table below shows all the possible input nodes of the SCF workchain. + ++-------------------------+--------------------------------------+--------------------------------------------------------------------------+----------+ +| name | type | description | required | ++=========================+======================================+==========================================================================+==========+ +| scf | namespace | Inputs for the SCF workchain including the 4f atom | no | ++-------------------------+--------------------------------------+--------------------------------------------------------------------------+----------+ +| orbcontrol | namespace | Inputs for the Orbcontrol workchain including the 4f atom | no | ++-------------------------+--------------------------------------+--------------------------------------------------------------------------+----------+ +| scf_rare_earth_analogue | namespace | Inputs for the SCF workchain with the 4f atom replaced with the analogue | no | ++-------------------------+--------------------------------------+--------------------------------------------------------------------------+----------+ +| wf_parameters | :py:class:`~aiida.orm.Dict` | Settings of the workchain | no | ++-------------------------+--------------------------------------+--------------------------------------------------------------------------+----------+ + +One of the `scf` or `orbcontrol` input nodes is required. + +Workchain parameters and its defaults +..................................... + +* ``wf_parameters``: :py:class:`~aiida.orm.Dict` - Settings of the workflow behavior. All possible + keys and their defaults are listed below: + + .. literalinclude:: code/cfcoeff_parameters.py + + +Returns nodes +^^^^^^^^^^^^^ + +The table below shows all the possible output nodes of the SCF workchain. + ++------------------------------------+-------------------------------+---------------------------------------------+ +| name | type | comment | ++====================================+===============================+=============================================+ +| output_cfcoeff_wc_para | :py:class:`~aiida.orm.Dict` | results of the workchain | ++------------------------------------+-------------------------------+---------------------------------------------+ +| output_cfcoeff_wc_potentials | :py:class:`~aiida.orm.XyData` | XyData with the calculated potentials | ++------------------------------------+-------------------------------+---------------------------------------------+ +| output_cfcoeff_wc_charge_densities | :py:class:`~aiida.orm.XyData` | XyData with the calculated charge densities | ++------------------------------------+-------------------------------+---------------------------------------------+ + +.. _cfcoeff_wc_layout: + +Layout +^^^^^^ + +TODO + +Error handling +^^^^^^^^^^^^^^ +In case of failure the SCF WorkChain should throw one of the :ref:`exit codes`: + ++-----------+----------------------------------------------+ +| Exit code | Reason | ++===========+==============================================+ +| 230 | Invalid workchain parameters | ++-----------+----------------------------------------------+ +| 231 | Invalid input configuration | ++-----------+----------------------------------------------+ +| 235 | Input file modification failed. | ++-----------+----------------------------------------------+ +| 236 | Input file was corrupted after modifications | ++-----------+----------------------------------------------+ +| 345 | SCF workchain failed | ++-----------+----------------------------------------------+ +| 451 | Orbcontrol workchain failed | ++-----------+----------------------------------------------+ +| 452 | FleurBaseWorkChain for CF calculation failed | ++-----------+----------------------------------------------+ + +If your workchain crashes and stops in *Excepted* state, please open a new issue on the Github page +and describe the details of the failure. + +Plot_fleur visualization +^^^^^^^^^^^^^^^^^^^^^^^^ + TODO + +Database Node graph +^^^^^^^^^^^^^^^^^^^ + TODO + +Example usage +^^^^^^^^^^^^^ + TODO diff --git a/docs/source/user_guide/workflows/code/banddos_parameters.py b/docs/source/user_guide/workflows/code/banddos_parameters.py index f6f15bf53..df2122f4f 100644 --- a/docs/source/user_guide/workflows/code/banddos_parameters.py +++ b/docs/source/user_guide/workflows/code/banddos_parameters.py @@ -10,7 +10,6 @@ 'emin': -0.50, 'emax': 0.90, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 diff --git a/docs/source/user_guide/workflows/code/banddos_submission.py b/docs/source/user_guide/workflows/code/banddos_submission.py index 62e1924eb..0bc43c505 100644 --- a/docs/source/user_guide/workflows/code/banddos_submission.py +++ b/docs/source/user_guide/workflows/code/banddos_submission.py @@ -20,7 +20,6 @@ 'emin': -0.50, 'emax': 0.90, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -35,7 +34,6 @@ 'mode': 'density', 'itmax_per_run': 30, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 diff --git a/docs/source/user_guide/workflows/code/cfcoeff_parameters.py b/docs/source/user_guide/workflows/code/cfcoeff_parameters.py new file mode 100644 index 000000000..7567e7d5c --- /dev/null +++ b/docs/source/user_guide/workflows/code/cfcoeff_parameters.py @@ -0,0 +1,9 @@ +# -*- coding: utf-8 -*- +'element': '', # detemines for which element to calculate + # the crystal field coefficients +'rare_earth_analogue': True, # True if analogue calculation should be used +'analogue_element': 'Y', # Which element to use for the analogue structure +'replace_all': True, # Whether to replace all atoms for the analogue in one structure +'soc_off': True, # if True the socscale is set to 0.0 for the 4f site +'convert_to_stevens': True # if True the coefficients are converted to the stevens convention + # A_lm diff --git a/docs/source/user_guide/workflows/code/corehole_parameters.py b/docs/source/user_guide/workflows/code/corehole_parameters.py index 63948c410..bd3c97825 100644 --- a/docs/source/user_guide/workflows/code/corehole_parameters.py +++ b/docs/source/user_guide/workflows/code/corehole_parameters.py @@ -11,5 +11,4 @@ 'relax_para' : 'default', # parameter dict for the relaxation 'scf_para' : 'default', # wf parameter dict for the scfs 'same_para' : True, # enforce the same atom parameter/cutoffs on the corehole calc and ref -'serial' : True, # run fleur in serial, or parallel? 'magnetic' : True # jspins=2, makes a difference for coreholes diff --git a/docs/source/user_guide/workflows/code/corehole_submission.py b/docs/source/user_guide/workflows/code/corehole_submission.py index 0c69730a8..02ab8ca97 100644 --- a/docs/source/user_guide/workflows/code/corehole_submission.py +++ b/docs/source/user_guide/workflows/code/corehole_submission.py @@ -17,7 +17,7 @@ wf_para_corehole = Dict(dict={u'atoms': [u'Be'], #[u'all'], u'supercell_size': [2, 2, 2], u'corelevel': ['1s'], #[u'all'], - u'hole_charge': 1.0, u'magnetic': True, u'method': u'valence', u'serial': False}) + u'hole_charge': 1.0, u'magnetic': True, u'method': u'valence'}) # launch workflow dos = submit(fleur_corehole_wc, wf_parameters=wf_para_corehole, structure=struc, diff --git a/docs/source/user_guide/workflows/code/create_magnetic_submission.py b/docs/source/user_guide/workflows/code/create_magnetic_submission.py index 41d394bfc..6df882da1 100644 --- a/docs/source/user_guide/workflows/code/create_magnetic_submission.py +++ b/docs/source/user_guide/workflows/code/create_magnetic_submission.py @@ -32,7 +32,6 @@ wf_eos_scf = {'fleur_runmax': 4, 'density_converged': 0.0002, - 'serial': False, 'itmax_per_run': 50, 'inpxml_changes': [] } @@ -64,7 +63,6 @@ } wf_relax_scf = {'fleur_runmax': 5, - 'serial': False, 'use_relax_xml': True, 'itmax_per_run': 50, 'alpha_mix': 0.015, diff --git a/docs/source/user_guide/workflows/code/dmi_parameters.py b/docs/source/user_guide/workflows/code/dmi_parameters.py index 02aaf6050..6ece12d77 100644 --- a/docs/source/user_guide/workflows/code/dmi_parameters.py +++ b/docs/source/user_guide/workflows/code/dmi_parameters.py @@ -6,7 +6,6 @@ 'q_vectors': [[0.0, 0.0, 0.0], # set a set of q-vectors to calculate DMI dispersion [0.1, 0.1, 0.0]] 'add_comp_para': { - 'serial': False, # False if use MPI version for the FT calc 'only_even_MPI': False, # True if suppress parallelisation having odd number of MPI 'max_queue_nodes': 20, # Max number of nodes allowed (used by automatic error fix) 'max_queue_wallclock_sec': 86400 # Max number of walltime allowed (used by automatic error fix) diff --git a/docs/source/user_guide/workflows/code/dmi_wc_submission.py b/docs/source/user_guide/workflows/code/dmi_wc_submission.py index 346d7b721..6e4247e80 100644 --- a/docs/source/user_guide/workflows/code/dmi_wc_submission.py +++ b/docs/source/user_guide/workflows/code/dmi_wc_submission.py @@ -9,7 +9,6 @@ inpgen_code = load_node(INPGEN_PK) wf_para = Dict(dict={'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -46,7 +45,6 @@ wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, - 'serial': False, 'mode': 'density' } diff --git a/docs/source/user_guide/workflows/code/initial_cls_parameters.py b/docs/source/user_guide/workflows/code/initial_cls_parameters.py index d5d33a75a..8ebd24440 100644 --- a/docs/source/user_guide/workflows/code/initial_cls_parameters.py +++ b/docs/source/user_guide/workflows/code/initial_cls_parameters.py @@ -4,7 +4,6 @@ 'relax_para': 'default', # Not implemented, parameter for the relaxation 'scf_para': 'default', # Use these parameters for the SCFs 'same_para': True, # enforce the same parameters -'serial': False, # Run everthing in serial 'references': {} # Dict to provide the elemental references # i.e { 'W': calc, outputnode of SCF workflow or fleurinp, # or structure data or (structure data + Parameter), diff --git a/docs/source/user_guide/workflows/code/mae_conv_wc_submission.py b/docs/source/user_guide/workflows/code/mae_conv_wc_submission.py index 9ac30af29..ab338554d 100644 --- a/docs/source/user_guide/workflows/code/mae_conv_wc_submission.py +++ b/docs/source/user_guide/workflows/code/mae_conv_wc_submission.py @@ -34,7 +34,6 @@ wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, - 'serial': False, 'mode': 'density' } diff --git a/docs/source/user_guide/workflows/code/mae_parameters.py b/docs/source/user_guide/workflows/code/mae_parameters.py index 7cd5a95fa..9b0277403 100644 --- a/docs/source/user_guide/workflows/code/mae_parameters.py +++ b/docs/source/user_guide/workflows/code/mae_parameters.py @@ -4,7 +4,6 @@ 'sqas_theta': [0.0, 1.57079, 1.57079], # a list of theta values for the FT 'sqas_phi': [0.0, 0.0, 1.57079], # a list of phi values for the FT 'add_comp_para': { - 'serial': False, # False if use MPI version for the FT calc 'only_even_MPI': False, # True if suppress parallelisation having odd number of MPI 'max_queue_nodes': 20, # Max number of nodes allowed (used by automatic error fix) 'max_queue_wallclock_sec': 86400 # Max number of walltime allowed (used by automatic error fix) diff --git a/docs/source/user_guide/workflows/code/mae_wc_submission.py b/docs/source/user_guide/workflows/code/mae_wc_submission.py index fcddc4e83..a6a35b46e 100644 --- a/docs/source/user_guide/workflows/code/mae_wc_submission.py +++ b/docs/source/user_guide/workflows/code/mae_wc_submission.py @@ -13,7 +13,6 @@ 'sqas_theta': [0.0, 1.57079, 1.57079], 'sqas_phi': [0.0, 0.0, 1.57079], 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -44,7 +43,6 @@ wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, - 'serial': False, 'mode': 'density' } diff --git a/docs/source/user_guide/workflows/code/relax_submission.py b/docs/source/user_guide/workflows/code/relax_submission.py index a84deff8a..a154612ff 100644 --- a/docs/source/user_guide/workflows/code/relax_submission.py +++ b/docs/source/user_guide/workflows/code/relax_submission.py @@ -14,7 +14,6 @@ } wf_relax_scf = {'fleur_runmax': 5, - 'serial': False, 'itmax_per_run': 50, 'alpha_mix': 0.015, 'relax_iter': 25, diff --git a/docs/source/user_guide/workflows/code/scf_parameters.py b/docs/source/user_guide/workflows/code/scf_parameters.py index 9eee93954..bd0f4d224 100644 --- a/docs/source/user_guide/workflows/code/scf_parameters.py +++ b/docs/source/user_guide/workflows/code/scf_parameters.py @@ -5,7 +5,6 @@ 'force_converged': 0.002, # Largest force convergence criterion 'mode': 'density', # Parameter to converge: 'density', 'force' or 'energy' 'add_comp_para': { - 'serial': False, # False if use MPI version for the FT calc 'only_even_MPI': False, # True if suppress parallelisation having odd number of MPI 'max_queue_nodes': 20, # Max number of nodes allowed (used by automatic error fix) 'max_queue_wallclock_sec': 86400 # Max number of walltime allowed (used by automatic error fix) diff --git a/docs/source/user_guide/workflows/code/scf_wc_submission.py b/docs/source/user_guide/workflows/code/scf_wc_submission.py index 1ec401f10..b301efe3a 100644 --- a/docs/source/user_guide/workflows/code/scf_wc_submission.py +++ b/docs/source/user_guide/workflows/code/scf_wc_submission.py @@ -11,7 +11,6 @@ 'mode': 'density', 'itmax_per_run': 30, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 diff --git a/docs/source/user_guide/workflows/code/ssdisp_conv_wc_submission.py b/docs/source/user_guide/workflows/code/ssdisp_conv_wc_submission.py index 37579fb78..0f14f08fd 100644 --- a/docs/source/user_guide/workflows/code/ssdisp_conv_wc_submission.py +++ b/docs/source/user_guide/workflows/code/ssdisp_conv_wc_submission.py @@ -37,7 +37,6 @@ wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, - 'serial': False, 'mode': 'density' } diff --git a/docs/source/user_guide/workflows/code/ssdisp_parameters.py b/docs/source/user_guide/workflows/code/ssdisp_parameters.py index dfcd4b83c..8ef924caf 100644 --- a/docs/source/user_guide/workflows/code/ssdisp_parameters.py +++ b/docs/source/user_guide/workflows/code/ssdisp_parameters.py @@ -8,7 +8,6 @@ 'ref_qss': [0.0, 0.0, 0.0], # sets a q-vector for the reference calculation 'inpxml_changes': [] # additional changes before the FT step 'add_comp_para': { - 'serial': False, # False if use MPI version for the FT calc 'only_even_MPI': False, # True if suppress parallelisation having odd number of MPI 'max_queue_nodes': 20, # Max number of nodes allowed (used by automatic error fix) 'max_queue_wallclock_sec': 86400 # Max number of walltime allowed (used by automatic error fix) diff --git a/docs/source/user_guide/workflows/code/ssdisp_wc_submission.py b/docs/source/user_guide/workflows/code/ssdisp_wc_submission.py index f57c0bbba..bc41d0522 100644 --- a/docs/source/user_guide/workflows/code/ssdisp_wc_submission.py +++ b/docs/source/user_guide/workflows/code/ssdisp_wc_submission.py @@ -19,7 +19,6 @@ 'ref_qss': [0.0, 0.0, 0.0], 'inpxml_changes': [], 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -57,7 +56,7 @@ } }) -wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, 'serial': False, 'mode': 'density'} +wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, 'mode': 'density'} wf_para_scf = Dict(dict=wf_para_scf) diff --git a/docs/source/user_guide/workflows/code/tutorial_submit_eos.py b/docs/source/user_guide/workflows/code/tutorial_submit_eos.py index cdcedca22..d9397a50c 100644 --- a/docs/source/user_guide/workflows/code/tutorial_submit_eos.py +++ b/docs/source/user_guide/workflows/code/tutorial_submit_eos.py @@ -15,7 +15,6 @@ wf_para_scf = Dict(dict={'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.2, - 'serial': False, 'mode': 'density' }) diff --git a/docs/source/user_guide/workflows/orbcontrol_wc.rst b/docs/source/user_guide/workflows/orbcontrol_wc.rst index ea70a5585..821c82b20 100644 --- a/docs/source/user_guide/workflows/orbcontrol_wc.rst +++ b/docs/source/user_guide/workflows/orbcontrol_wc.rst @@ -3,7 +3,7 @@ Fleur orbital occupation control workflow ------------------------------------------ -* **Current version**: 0.1.0 +* **Current version**: 0.2.0 * **Class**: :py:class:`~aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain` * **String to pass to the** :py:func:`~aiida.plugins.WorkflowFactory`: ``fleur.orbcontrol`` * **Workflow type**: Technical @@ -39,26 +39,39 @@ Input nodes The table below shows all the possible input nodes of the OrbControl workchain. -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| name | type | description | required | -+===============+=====================================================+================================================+==========+ -| scf_no_ldau | namespace | Inputs for SCF calculation before adding LDA+U | no | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| remote | :py:class:`~aiida.orm.RemoteData` | Remote folder to start the calculations from | no | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| fleurinp | :py:class:`~aiida_fleur.data.fleurinp.FleurinpData` | :ref:`FLEUR input` | no | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| scf_with_ldau | namespace | Inputs for SCF calculations with LDA+U | yes | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| fleur | :py:class:`~aiida.orm.Code` | Fleur code | yes | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| wf_parameters | :py:class:`~aiida.orm.Dict` | Settings of the workchain | no | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| options | :py:class:`~aiida.orm.Dict` | AiiDA options (computational resources) | no | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ -| settings | :py:class:`~aiida.orm.Dict` | Special :ref:`settings` | no | -| | | for Fleur calculation | | -+---------------+-----------------------------------------------------+------------------------------------------------+----------+ ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| name | type | description | required | ++==================+=====================================================+================================================+==========+ +| scf_no_ldau | namespace | Inputs for SCF calculation before adding LDA+U | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| remote | :py:class:`~aiida.orm.RemoteData` | Remote folder to start the calculations from | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| fleurinp | :py:class:`~aiida_fleur.data.fleurinp.FleurinpData` | :ref:`FLEUR input` | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| structure | :py:class:`~aiida.orm.StructureData` | Structure to start from without SCF | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| calc_parameters | :py:class:`~aiida.orm.Dict` | Parameters for Inpgen calculation | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| scf_with_ldau | namespace | Inputs for SCF calculations with LDA+U | yes | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| fleur | :py:class:`~aiida.orm.Code` | Fleur code | yes | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| inpgen | :py:class:`~aiida.orm.Code` | Inpgen Code | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| wf_parameters | :py:class:`~aiida.orm.Dict` | Settings of the workchain | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +| options | :py:class:`~aiida.orm.Dict` | AiiDA options (computational resources) | no | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +|| options_inpgen || :py:class:`~aiida.orm.Dict` || AiiDA options (computational resources) || no | +|| || || for the inpgen calculation || | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +|| settings || :py:class:`~aiida.orm.Dict` || Special :ref:`settings` || no | +|| || || for Fleur calculation || | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ +|| settings_inpgen || :py:class:`~aiida.orm.Dict` || Special :ref:`settings` || no | +|| || || for INpgen calculation || | ++------------------+-----------------------------------------------------+------------------------------------------------+----------+ + Only ``fleur`` and ``scf_with_ldau`` input is required. However, it does not mean that it is enough to specify these only. One *must* keep one of the supported input configurations described in the @@ -147,7 +160,13 @@ on the setup of the inputs, one of the four supported scenarios will happen: inp.xml file and initial charge density will be copied from the remote folder. Should not represent a LDA+U calculation -3. **scf_no_ldau**: +4. **structure** + **calc_parameters**(optional) + **inpgen**: + + The initial structure is used to generate a `FleurinpData` object via the input generator. + This is used to start the LDA+U calculations without a SCF workchain. directly starting with + the fixed LDA+U density matrices + +5. **scf_no_ldau**: A ``FleurSCFWorkChain`` is started with the input in the **scf_no_ldau** namespace and the output is used as a starting point for the LDA+U calculations @@ -171,18 +190,20 @@ In case of failure the OrbControl WorkChain should throw one of the :ref:`exit c +-----------+----------------------------------------------+ | 231 | Invalid input configuration | +-----------+----------------------------------------------+ -| 233 | Invalid code node specified, check | -| | fleur code nodes | +|| 233 || Invalid code node specified, check | +|| || fleur code nodes | +-----------+----------------------------------------------+ | 235 | Input file modification failed | +-----------+----------------------------------------------+ | 236 | Input file was corrupted after modifications | +-----------+----------------------------------------------+ -| 342 | Some of the LDA+U calculations failed | -| | This is expected for many situations | +|| 342 || Some of the LDA+U calculations failed | +|| || This is expected for many situations | +-----------+----------------------------------------------+ | 343 | All of the LDA+U calculations failed | +-----------+----------------------------------------------+ +| 360 | The inpgen calculation failed | ++-----------+----------------------------------------------+ | 450 | SCF calculation without LDA+U failed | +-----------+----------------------------------------------+ diff --git a/docs/source/user_guide/workflows/wc_index.rst b/docs/source/user_guide/workflows/wc_index.rst index 14e173510..76742a7b6 100644 --- a/docs/source/user_guide/workflows/wc_index.rst +++ b/docs/source/user_guide/workflows/wc_index.rst @@ -135,3 +135,4 @@ And other workflows like the create_magnetic_wc. :maxdepth: 2 ./create_magnetic_wc + ./cfcoeff_wc diff --git a/examples/benchmarks/bench.py b/examples/benchmarks/bench.py index d59bc1838..ed9d96012 100644 --- a/examples/benchmarks/bench.py +++ b/examples/benchmarks/bench.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -22,6 +24,7 @@ from aiida.engine.run import submit from aiida.engine.calculation.job import CalcJob from aiida_fleur_data.fleurinp import FleurinpData + ParameterData = DataFactory('parameter') # get code # look in benchmark.jason @@ -68,13 +71,13 @@ def run_fleur_benchmark(code, inp_files_folder_path_list, wf_para_base_dict_list structure = fleurinp.get_structuredata_nwf() #fleurinp) formula = structure.get_formula() else: - print(('No files found in {}'.format(path))) + print(f'No files found in {path}') continue scf_para = wf_para_base_dict_list[i] print(scf_para) - label = 'fleur_scf_benchmark_run_{}'.format(formula) - description = 'Fleur benchmark run on system {} with resources {}'.format(formula, scf_para['resources']) - print(('submitting {}'.format(label))) + label = f'fleur_scf_benchmark_run_{formula}' + description = f"Fleur benchmark run on system {formula} with resources {scf_para['resources']}" + print(f'submitting {label}') res = submit(FleurScfWorkChain, wf_parameters=Dict(dict=scf_para), fleurinp=fleurinp, @@ -127,7 +130,7 @@ def run_fleur_benchmark(code, inp_files_folder_path_list, wf_para_base_dict_list for system in systems_to_run: sys_res = benchmark_system_resources.get(system, {}).get(clabel, {}) if not sys_res: - print(('INPUT VALIDATION WARNING: No benchmark to run on computer "{}" for system "{}"'.format(clabel, system))) + print(f'INPUT VALIDATION WARNING: No benchmark to run on computer "{clabel}" for system "{system}"') continue benchmark_system_folder = os.path.join(basepath, system + '/input_files/') diff --git a/examples/submission/calculation_tests/check_test_fleur.py b/examples/submission/calculation_tests/check_test_fleur.py index a41e7048d..8f9a75315 100644 --- a/examples/submission/calculation_tests/check_test_fleur.py +++ b/examples/submission/calculation_tests/check_test_fleur.py @@ -24,30 +24,30 @@ elif calc.get_state() != calc_states.FINISHED: raise ValueError('The calculation did not complete') res = calc.res -print('Test: {}'.format(calc.label)) -print('Description: {}'.format(calc.description)) -print('Code name in db: {}'.format(calc.get_code())) +print(f'Test: {calc.label}') +print(f'Description: {calc.description}') +print(f'Code name in db: {calc.get_code()}') #print "Input structure (chemical formula): {}".format(calc.inp.structure.get_formula()) -print('Code name/version: {}'.format(res.creator_name)) -print('The following files were retrieved: {}'.format(calc.out.retrieved.get_folder_list())) +print(f'Code name/version: {res.creator_name}') +print(f'The following files were retrieved: {calc.out.retrieved.get_folder_list()}') #print "Wall time: {} s".format(calc.res.wall_time_seconds) #print "Input wavefunction cutoff: {} Ry".format(calc.inp.parameters.dict.SYSTEM['ecutwfc']) -print('The total energy of the system is {} eV'.format(res.energy)) -print('The fermi energy of the system is {} htr'.format(res.fermi_energy)) +print(f'The total energy of the system is {res.energy} eV') +print(f'The fermi energy of the system is {res.fermi_energy} htr') if res.number_of_spin_components == 1: print('Non magnetic calculation, 1 spin component') - print('Charge distance of the system is: {} me/bohr^3'.format(res.charge_density)) + print(f'Charge distance of the system is: {res.charge_density} me/bohr^3') else: print('Magnetic calculation, 2 spin components') - print('Charge distance spin 1 of the system is: {} me/bohr^3'.format(res.charge_density1)) - print('Charge distance spin 2 of the system is: {} me/bohr^3'.format(res.charge_density2)) - print('Spin density distance of the system is: {} me/bohr^3'.format(res.spin_density)) + print(f'Charge distance spin 1 of the system is: {res.charge_density1} me/bohr^3') + print(f'Charge distance spin 2 of the system is: {res.charge_density2} me/bohr^3') + print(f'Spin density distance of the system is: {res.spin_density} me/bohr^3') #if calc.res.warnings: # print "List of warnings:" # for warning in calc.res.warnings: # print "- {}".format(warning) #if 'res -print('Log messages: {}'.format(get_log_messages(calc))) +print(f'Log messages: {get_log_messages(calc)}') diff --git a/examples/submission/calculation_tests/check_test_inpgen.py b/examples/submission/calculation_tests/check_test_inpgen.py index 37a67e370..0889c1043 100644 --- a/examples/submission/calculation_tests/check_test_inpgen.py +++ b/examples/submission/calculation_tests/check_test_inpgen.py @@ -24,18 +24,18 @@ elif calc.get_state() != calc_states.FINISHED: raise ValueError('The calculation did not complete') -print('Test: {}'.format(calc.label)) -print('Description: {}'.format(calc.description)) -print('Code name in db: {}'.format(calc.get_code())) -print('Input structure (chemical formula): {}'.format(calc.inp.structure.get_formula())) +print(f'Test: {calc.label}') +print(f'Description: {calc.description}') +print(f'Code name in db: {calc.get_code()}') +print(f'Input structure (chemical formula): {calc.inp.structure.get_formula()}') inp = calc.get_inputs_dict() if 'parameters' in inp: print('Input parameter dictionary:') pprint(calc.inp.parameters.get_dict()) else: print('no parameters were specified for inpgen input') -print('The following files were retrieved: {}'.format(calc.out.retrieved.get_folder_list())) -print('Output nodes produced: {}'.format(calc.get_outputs())) +print(f'The following files were retrieved: {calc.out.retrieved.get_folder_list()}') +print(f'Output nodes produced: {calc.get_outputs()}') #print "Wall time: {} s".format(calc.res.wall_time_seconds) #if calc.res.warnings: @@ -43,4 +43,4 @@ # for warning in calc.res.warnings: # print "- {}".format(warning) #if 'res -print('Log messages: {}'.format(get_log_messages(calc))) +print(f'Log messages: {get_log_messages(calc)}') diff --git a/examples/submission/calculation_tests/test_inpgen_complex.py b/examples/submission/calculation_tests/test_inpgen_complex.py index 2f54a963e..4f9012217 100644 --- a/examples/submission/calculation_tests/test_inpgen_complex.py +++ b/examples/submission/calculation_tests/test_inpgen_complex.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -32,7 +34,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -126,10 +129,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_inpgen_minimal.py b/examples/submission/calculation_tests/test_inpgen_minimal.py index 4d852c398..8d17b3a4e 100644 --- a/examples/submission/calculation_tests/test_inpgen_minimal.py +++ b/examples/submission/calculation_tests/test_inpgen_minimal.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -31,7 +33,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -83,10 +86,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_submit_fleur.py b/examples/submission/calculation_tests/test_submit_fleur.py index 2e09f826d..cf6c24bf5 100644 --- a/examples/submission/calculation_tests/test_submit_fleur.py +++ b/examples/submission/calculation_tests/test_submit_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_submit_fleur_lsf.py b/examples/submission/calculation_tests/test_submit_fleur_lsf.py index 7badc9d7f..c0db85db7 100644 --- a/examples/submission/calculation_tests/test_submit_fleur_lsf.py +++ b/examples/submission/calculation_tests/test_submit_fleur_lsf.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -91,10 +94,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_submit_fleur_lsf_serial.py b/examples/submission/calculation_tests/test_submit_fleur_lsf_serial.py index f3953ec37..675754cef 100644 --- a/examples/submission/calculation_tests/test_submit_fleur_lsf_serial.py +++ b/examples/submission/calculation_tests/test_submit_fleur_lsf_serial.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_submit_fleur_mpi.py b/examples/submission/calculation_tests/test_submit_fleur_mpi.py index ef4daf0ff..ecc260d6c 100644 --- a/examples/submission/calculation_tests/test_submit_fleur_mpi.py +++ b/examples/submission/calculation_tests/test_submit_fleur_mpi.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -92,10 +95,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_submit_inpgen_calc.py b/examples/submission/calculation_tests/test_submit_inpgen_calc.py index 5b06c426a..0732655d6 100644 --- a/examples/submission/calculation_tests/test_submit_inpgen_calc.py +++ b/examples/submission/calculation_tests/test_submit_inpgen_calc.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -32,7 +34,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -109,10 +112,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/calculation_tests/test_submit_inpgen_process.py b/examples/submission/calculation_tests/test_submit_inpgen_process.py index c2506015b..3cb88ca02 100644 --- a/examples/submission/calculation_tests/test_submit_inpgen_process.py +++ b/examples/submission/calculation_tests/test_submit_inpgen_process.py @@ -4,6 +4,7 @@ from __future__ import print_function from aiida import load_profile + load_profile() import sys @@ -28,7 +29,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -50,7 +52,7 @@ if code.get_input_plugin_name() != expected_code_type: raise ValueError except (NotExistent, ValueError): - print('codename {} does not exist or is not of the expected type : {}'.format(codename, expected_code_type)) + print(f'codename {codename} does not exist or is not of the expected type : {expected_code_type}') # W bcc structure bohr_a_0 = 0.52917721092 # A diff --git a/examples/submission/fleur_specific_tests/test_Bi2Te3_fleur.py b/examples/submission/fleur_specific_tests/test_Bi2Te3_fleur.py index ba758ba5d..baf3a0f4d 100644 --- a/examples/submission/fleur_specific_tests/test_Bi2Te3_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Bi2Te3_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_CuBand_fleur.py b/examples/submission/fleur_specific_tests/test_CuBand_fleur.py index ecd0ef497..44872cfac 100644 --- a/examples/submission/fleur_specific_tests/test_CuBand_fleur.py +++ b/examples/submission/fleur_specific_tests/test_CuBand_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_CuBulk_fleur.py b/examples/submission/fleur_specific_tests/test_CuBulk_fleur.py index a78cb6ab3..4a26cb767 100644 --- a/examples/submission/fleur_specific_tests/test_CuBulk_fleur.py +++ b/examples/submission/fleur_specific_tests/test_CuBulk_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_CuDOS_fleur.py b/examples/submission/fleur_specific_tests/test_CuDOS_fleur.py index 3ffb3f181..a772539e2 100644 --- a/examples/submission/fleur_specific_tests/test_CuDOS_fleur.py +++ b/examples/submission/fleur_specific_tests/test_CuDOS_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_Fe_1lXML_fleur.py b/examples/submission/fleur_specific_tests/test_Fe_1lXML_fleur.py index 12ee9c5f8..46de32254 100644 --- a/examples/submission/fleur_specific_tests/test_Fe_1lXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Fe_1lXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -91,10 +94,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_Fe_1l_SOCXML_fleur.py b/examples/submission/fleur_specific_tests/test_Fe_1l_SOCXML_fleur.py index 14b366c57..4196fc54e 100644 --- a/examples/submission/fleur_specific_tests/test_Fe_1l_SOCXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Fe_1l_SOCXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -91,10 +94,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_Fe_bctXML_fleur.py b/examples/submission/fleur_specific_tests/test_Fe_bctXML_fleur.py index 631f972ff..08cd019e3 100644 --- a/examples/submission/fleur_specific_tests/test_Fe_bctXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Fe_bctXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_Fe_bct_LOXML_fleur.py b/examples/submission/fleur_specific_tests/test_Fe_bct_LOXML_fleur.py index 9fa828acc..b0d99c125 100644 --- a/examples/submission/fleur_specific_tests/test_Fe_bct_LOXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Fe_bct_LOXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_Fe_bct_SOCXML_fleur.py b/examples/submission/fleur_specific_tests/test_Fe_bct_SOCXML_fleur.py index d2aac7249..1566e9b9f 100644 --- a/examples/submission/fleur_specific_tests/test_Fe_bct_SOCXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Fe_bct_SOCXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -91,10 +94,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_Fe_fccXML_fleur.py b/examples/submission/fleur_specific_tests/test_Fe_fccXML_fleur.py index cb3610d00..fcc49f941 100644 --- a/examples/submission/fleur_specific_tests/test_Fe_fccXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_Fe_fccXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_NaOW_fleur.py b/examples/submission/fleur_specific_tests/test_NaOW_fleur.py index 675ac7419..172bc95fa 100644 --- a/examples/submission/fleur_specific_tests/test_NaOW_fleur.py +++ b/examples/submission/fleur_specific_tests/test_NaOW_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -88,10 +91,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_NiO_ldauXML_fleur.py b/examples/submission/fleur_specific_tests/test_NiO_ldauXML_fleur.py index 1fb087d82..483b3ab69 100644 --- a/examples/submission/fleur_specific_tests/test_NiO_ldauXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_NiO_ldauXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_PTOXML_fleur.py b/examples/submission/fleur_specific_tests/test_PTOXML_fleur.py index 197b74bfa..951472c98 100644 --- a/examples/submission/fleur_specific_tests/test_PTOXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_PTOXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -90,10 +93,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/fleur_specific_tests/test_PTO_SOCXML_fleur.py b/examples/submission/fleur_specific_tests/test_PTO_SOCXML_fleur.py index d11e5172b..3ccfac584 100644 --- a/examples/submission/fleur_specific_tests/test_PTO_SOCXML_fleur.py +++ b/examples/submission/fleur_specific_tests/test_PTO_SOCXML_fleur.py @@ -3,7 +3,9 @@ from __future__ import absolute_import from __future__ import print_function -__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') + +__copyright__ = (u'Copyright (c), 2016, Forschungszentrum Jülich GmbH, ' + 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' __version__ = '0.27' __contributors__ = 'Jens Broeder' @@ -36,7 +38,8 @@ else: raise IndexError except IndexError: - print(('The first parameter can only be either ' '--send or --dont-send'), file=sys.stderr) + print(('The first parameter can only be either ' + '--send or --dont-send'), file=sys.stderr) sys.exit(1) try: @@ -91,10 +94,10 @@ if submit_test: subfolder, script_filename = calc.submit_test() - print("Test_submit for calculation (uuid='{}')".format(calc.uuid)) - print('Submit file in {}'.format(os.path.join(os.path.relpath(subfolder.abspath), script_filename))) + print(f"Test_submit for calculation (uuid='{calc.uuid}')") + print(f'Submit file in {os.path.join(os.path.relpath(subfolder.abspath), script_filename)}') else: calc.store_all() - print("created calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"created calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") calc.submit() - print("submitted calculation; calc=Calculation(uuid='{}') # ID={}".format(calc.uuid, calc.dbnode.pk)) + print(f"submitted calculation; calc=Calculation(uuid='{calc.uuid}') # ID={calc.dbnode.pk}") diff --git a/examples/submission/workflow_tests/test_submit_band.py b/examples/submission/workflow_tests/test_submit_band.py index f51a08e2f..c90f7f1d3 100644 --- a/examples/submission/workflow_tests/test_submit_band.py +++ b/examples/submission/workflow_tests/test_submit_band.py @@ -128,7 +128,7 @@ if submit_wc: res = submit(FleurBandWorkChain, **inputs) print('##################### Submited FleurBandWorkChain #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print('##################### Finished submiting FleurBandWorkChain #####################') else: print('##################### Running fleur_dos_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_corehole.py b/examples/submission/workflow_tests/test_submit_corehole.py index c62984359..2bb341dac 100644 --- a/examples/submission/workflow_tests/test_submit_corehole.py +++ b/examples/submission/workflow_tests/test_submit_corehole.py @@ -160,7 +160,7 @@ if submit_wc: res = submit(fleur_corehole_wc, **inputs) print('##################### Submited fleur_corehole_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print('##################### Finished submiting fleur_corehole_wc #####################') else: print('##################### Running fleur_corehole_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_create_magnetic.py b/examples/submission/workflow_tests/test_submit_create_magnetic.py index 558c275a4..2f18b20e3 100644 --- a/examples/submission/workflow_tests/test_submit_create_magnetic.py +++ b/examples/submission/workflow_tests/test_submit_create_magnetic.py @@ -220,7 +220,7 @@ if submit_wc: res = submit(FleurCreateMagneticWorkChain, **inputs) print('##################### Submitted fleur_create_magnetic_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting fleur_create_magnetic_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_dmi.py b/examples/submission/workflow_tests/test_submit_dmi.py index 50c588a14..34f15008b 100644 --- a/examples/submission/workflow_tests/test_submit_dmi.py +++ b/examples/submission/workflow_tests/test_submit_dmi.py @@ -154,7 +154,7 @@ if submit_wc: res = submit(FleurDMIWorkChain, **inputs) print('##################### Submited fleur_spst_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting fleur_spst_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_dos.py b/examples/submission/workflow_tests/test_submit_dos.py index 22749c43b..91ba11d50 100644 --- a/examples/submission/workflow_tests/test_submit_dos.py +++ b/examples/submission/workflow_tests/test_submit_dos.py @@ -128,7 +128,7 @@ if submit_wc: res = submit(fleur_dos_wc, **inputs) print('##################### Submited fleur_dos_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print('##################### Finished submiting fleur_dos_wc #####################') else: print('##################### Running fleur_dos_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_eos.py b/examples/submission/workflow_tests/test_submit_eos.py index 579a6b521..6da17cff9 100644 --- a/examples/submission/workflow_tests/test_submit_eos.py +++ b/examples/submission/workflow_tests/test_submit_eos.py @@ -126,7 +126,7 @@ if submit_wc: res = submit(FleurEosWorkChain, **inputs) print('##################### Submited FleurEosWorkChain #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting FleurEosWorkChain #####################') diff --git a/examples/submission/workflow_tests/test_submit_initial_cls.py b/examples/submission/workflow_tests/test_submit_initial_cls.py index 79201dc51..52282a5b8 100644 --- a/examples/submission/workflow_tests/test_submit_initial_cls.py +++ b/examples/submission/workflow_tests/test_submit_initial_cls.py @@ -149,7 +149,7 @@ if submit_wc: res = submit(fleur_initial_cls_wc, **inputs) print('##################### Submited fleur_initial_cls_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print('##################### Finished submiting fleur_initial_cls_wc #####################') else: print('##################### Running fleur_initial_cls_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_mae.py b/examples/submission/workflow_tests/test_submit_mae.py index 8e2096761..aadd57a15 100644 --- a/examples/submission/workflow_tests/test_submit_mae.py +++ b/examples/submission/workflow_tests/test_submit_mae.py @@ -150,7 +150,7 @@ if submit_wc: res = submit(FleurMaeWorkChain, **inputs) print('##################### Submited fleur_spst_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting fleur_spst_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_mae_conv.py b/examples/submission/workflow_tests/test_submit_mae_conv.py index 2294c654d..b5edb23bc 100644 --- a/examples/submission/workflow_tests/test_submit_mae_conv.py +++ b/examples/submission/workflow_tests/test_submit_mae_conv.py @@ -128,7 +128,7 @@ if submit_wc: res = submit(FleurMaeConvWorkChain, **inputs) print('##################### Submited FleurMaeConvWorkChain #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting FleurMaeConvWorkChain #####################') diff --git a/examples/submission/workflow_tests/test_submit_relax_restart.py b/examples/submission/workflow_tests/test_submit_relax_restart.py index daddacb90..5cb112d19 100644 --- a/examples/submission/workflow_tests/test_submit_relax_restart.py +++ b/examples/submission/workflow_tests/test_submit_relax_restart.py @@ -147,7 +147,7 @@ if submit_wc: res = submit(FleurBaseRelaxWorkChain, **inputs) print('##################### Submited fleur_relax_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting fleur_relax_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_scf.py b/examples/submission/workflow_tests/test_submit_scf.py index e73dd9a98..1689c5cbc 100644 --- a/examples/submission/workflow_tests/test_submit_scf.py +++ b/examples/submission/workflow_tests/test_submit_scf.py @@ -19,6 +19,7 @@ from pprint import pprint from aiida import load_profile + load_profile() from aiida.plugins import DataFactory @@ -205,7 +206,7 @@ if submit_wc: res = submit(FleurScfWorkChain, **inputs) print('##################### Submited FleurScfWorkChain #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print('##################### Finished submiting FleurScfWorkChain #####################') else: print('##################### Running FleurScfWorkChain #####################') diff --git a/examples/submission/workflow_tests/test_submit_ssdisp.py b/examples/submission/workflow_tests/test_submit_ssdisp.py index 5e321fbc7..633d0c622 100644 --- a/examples/submission/workflow_tests/test_submit_ssdisp.py +++ b/examples/submission/workflow_tests/test_submit_ssdisp.py @@ -151,7 +151,7 @@ if submit_wc: res = submit(FleurSSDispWorkChain, **inputs) print('##################### Submited fleur_spst_wc #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting fleur_spst_wc #####################') diff --git a/examples/submission/workflow_tests/test_submit_ssdisp_conv.py b/examples/submission/workflow_tests/test_submit_ssdisp_conv.py index 6d4c73a6a..eade3b387 100644 --- a/examples/submission/workflow_tests/test_submit_ssdisp_conv.py +++ b/examples/submission/workflow_tests/test_submit_ssdisp_conv.py @@ -133,7 +133,7 @@ if submit_wc: res = submit(FleurSSDispConvWorkChain, **inputs) print('##################### Submited FleurSSDispConvWorkChain #####################') - print(('Runtime info: {}'.format(res))) + print(f'Runtime info: {res}') print((res.pk)) print('##################### Finished submiting FleurSSDispConvWorkChain #####################') diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 000000000..ea9ae8ada --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,90 @@ +[tool.pylint.basic] +good-names = [ + "_", + "x", + "y", + "z", + "i", + "j", + "k", +] +no-docstring-rgx = "^_" +docstring-min-length = 5 + +[tool.pylint.classes] +exclude-protected = [ + "_asdict", + "_fields", + "_replace", + "_source", + "_make", + "_Element", + "_ElementTree", + "_pprint_dict", + "_pprint_set", + "_dispatch" + ] + +[tool.pylint.design] +max-locals = 20 + +[tool.pylint.format] +max-line-length = 120 + +[tool.pylint.messages_control] +disable = [ + "too-few-public-methods", + "too-many-public-methods", + "wrong-import-position", + "line-too-long", + "locally-disabled", + "wildcard-import", + "locally-enabled", + "too-many-instance-attributes", + "fixme", + "len-as-condition", + "wrong-import-order", + "import-outside-toplevel", + "duplicate-code", + "invalid-name", + "unused-variable", + "unused-argument", + "unused-import", + "missing-function-docstring", + "too-many-locals", + "too-many-branches", + "no-self-use", + "c-extension-no-member", + "too-many-statements", + "too-many-nested-blocks", + "too-many-lines", + "too-many-return-statements", + "too-many-arguments", + "pointless-string-statement", + "no-member", + "consider-using-f-string", + "no-else-raise", # FIXME ? + "no-else-return", # FIXME ? + "inconsistent-return-statements", + "unspecified-encoding", + "protected-access", + "unexpected-keyword-arg", + "missing-module-docstring", + "consider-using-with", +] + +[tool.pytest.ini_options] +minversion = "6.0" +addopts = "--mpl --cov=aiida_fleur --cov=tests --cov-report xml" +mpl-results-path = "mpl-results" +testpaths = [ + "tests", +] + +[tool.yapf] +based_on_style = "google" +column_limit = 120 +coalesce_brackets = true +align_closing_bracket_with_visual_indent = true +split_arguments_when_comma_terminated = true +indent_dictionary_value = false diff --git a/pytest.ini b/pytest.ini deleted file mode 100644 index e16438659..000000000 --- a/pytest.ini +++ /dev/null @@ -1,2 +0,0 @@ -[pytest] -testpaths = aiida_fleur diff --git a/setup.json b/setup.json index e68d1e059..b2d6f6231 100644 --- a/setup.json +++ b/setup.json @@ -1,5 +1,5 @@ { - "version": "1.2.1", + "version": "1.3.0", "name": "aiida-fleur", "url": "https://github.com/JuDFTteam/aiida-fleur", "license": "MIT License, see LICENSE.txt file.", @@ -12,10 +12,10 @@ "Operating System :: POSIX :: Linux", "Operating System :: MacOS :: MacOS X", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", "Environment :: Plugins", "Intended Audience :: Science/Research", "Topic :: Scientific/Engineering :: Physics", @@ -23,31 +23,33 @@ ], "keywords": "fleur aiida inpgen workflows flapw juelich dft all-electron", "include_package_data": true, - "python_requires": ">=3.6", + "python_requires": ">=3.7", "setup_requires": [ "reentry" ], "reentry_register": true, "install_requires": [ "aiida-core[atomic_tools]>=1.3.0,<2.0.0", - "lxml>=3.6.4", + "lxml~=4.8", "numpy~=1.16,>=1.16.4", "sympy", - "masci-tools >= 0.6.2", + "masci-tools ~= 0.9.0,>=0.9.1", "future", "pyhull", "more_itertools", - "sqlalchemy<1.4" + "sqlalchemy<1.4", + "MarkupSafe<2.1.0" ], "extras_require": { "graphs ": [ - "matplotlib" + "matplotlib", + "masci-tools[bokeh-plots]" ], "docs": [ - "Sphinx", - "docutils", + "sphinx~=4.0", "sphinx_rtd_theme", - "sphinx-click" + "sphinx-click", + "myst-parser~=0.15.2" ], "pre-commit": [ "pre-commit>=2.6.0", @@ -82,7 +84,8 @@ "fleur.banddos = aiida_fleur.workflows.banddos:FleurBandDosWorkChain", "fleur.orbcontrol = aiida_fleur.workflows.orbcontrol:FleurOrbControlWorkChain", "fleur.strain = aiida_fleur.workflows.strain:FleurStrainWorkChain", - "fleur.eos = aiida_fleur.workflows.eos:FleurEosWorkChain", + "fleur.eos = aiida_fleur.workflows.eos:FleurEosWorkChain", + "fleur.cfcoeff = aiida_fleur.workflows.cfcoeff:FleurCFCoeffWorkChain", "fleur.init_cls = aiida_fleur.workflows.initial_cls:FleurInitialCLSWorkChain", "fleur.corehole = aiida_fleur.workflows.corehole:FleurCoreholeWorkChain", "fleur.mae = aiida_fleur.workflows.mae:FleurMaeWorkChain", @@ -99,4 +102,4 @@ "aiida-fleur = aiida_fleur.cmdline:cmd_root" ] } -} \ No newline at end of file +} diff --git a/setup.py b/setup.py index d02ae26aa..a63191ff5 100644 --- a/setup.py +++ b/setup.py @@ -1,5 +1,4 @@ #!/usr/bin/env python -# -*- coding: utf-8 -*- from setuptools import setup, find_packages import json @@ -7,7 +6,7 @@ if __name__ == '__main__': # Provide static information in setup.json # such that it can be discovered automatically - with open('setup.json', 'r') as info: + with open('setup.json') as info: kwargs = json.load(info) setup( packages=find_packages(exclude=['tests*']), diff --git a/tests/__init__.py b/tests/__init__.py index 6e91f601d..71ba092a1 100644 --- a/tests/__init__.py +++ b/tests/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/calculation/__init__.py b/tests/calculation/__init__.py index 6e91f601d..71ba092a1 100644 --- a/tests/calculation/__init__.py +++ b/tests/calculation/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/cdn1 b/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/cdn1 deleted file mode 100644 index 64ab55d90..000000000 Binary files a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/cdn1 and /dev/null differ diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml b/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml deleted file mode 100644 index 4d34c362a..000000000 --- a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml +++ /dev/null @@ -1,368 +0,0 @@ - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/juDFT_times.json b/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/juDFT_times.json deleted file mode 100644 index ca46a6767..000000000 --- a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/juDFT_times.json +++ /dev/null @@ -1,434 +0,0 @@ -{ - "timername" : "Total Run", - "totaltime" : 4.00000, - "subtimers": [ - { - "timername" : "Initialization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "r_inpXML", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "postprocessInput", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "strgn", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "writeStars", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "stepf", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "generation of start-density", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Qfix", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Open file/memory for IO of eig", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Iteration", - "totaltime" : 4.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "generation of potential", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "psqpw", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "MT-spheres", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "den-pot integrals", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Vxc in interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Vxc in MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - }, - { - "timername" : "gen. of hamil. and diag. (tota", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "eigen", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "Updating energy parameters", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "tlmplm", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Setup of H&S matrices", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660, - "subtimers": [ - { - "timername" : "Interstitial part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "MT part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660, - "subtimers": [ - { - "timername" : "fjgj coefficients", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "non-spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "LO setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - }, - { - "timername" : "Matrix redistribution", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - }, - { - "timername" : "Diagonalization", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660 - }, - { - "timername" : "EV output", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660, - "subtimers": [ - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - } - ] - } - ] - }, - { - "timername" : "determination of fermi energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - }, - { - "timername" : "generation of new charge densi", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "cdnval", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "pwden", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660 - }, - { - "timername" : "abcof", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnval: rhomt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnval: rhonmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnval: rho(n)mtlo", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 22, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 22 - } - ] - }, - { - "timername" : "cdngen: cdncore", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - } - ] - }, - { - "timername" : "determination of total energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Charge Density Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "Reading of distances", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Postprocessing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - } - ] - } - ] -} diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error b/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error deleted file mode 100644 index f7261b9bc..000000000 --- a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error +++ /dev/null @@ -1,12 +0,0 @@ -I/O warning : failed to load external entity "relax.xml" - - ***************************************** - Run finished successfully - Stop message: - all done - ***************************************** -Rank:0 used 0.693GB/ 730512 kB - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 780 100 40 100 740 519 9610 --:--:-- --:--:-- --:--:-- 10129 -OK diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.xml b/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.xml deleted file mode 100644 index 251a3fa41..000000000 --- a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.xml +++ /dev/null @@ -1,1013 +0,0 @@ - - - - - - GEN - - - - - - - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out b/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out deleted file mode 100644 index 6da9a2afe..000000000 --- a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out +++ /dev/null @@ -1,58 +0,0 @@ - Welcome to FLEUR (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) - stars are always ordered - -------------------------------------------------------- - Number of OMP-threads: 6 - -------------------------------------------------------- - Iteration: 1 Distance: 8.14211820818876 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 2 Distance: 7.69204733499245 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 3 Distance: 0.856944507776408 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 4 Distance: 0.501438298271430 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 5 Distance: 0.205605182842537 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 6 Distance: 1.852288790596016E-002 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 7 Distance: 1.291466956210036E-002 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 8 Distance: 1.303177337949737E-003 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 9 Distance: 1.207653992268695E-003 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 10 Distance: 1.741120673923454E-004 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 11 Distance: 3.295334984335020E-005 - Usage data send using curl: usage.json diff --git a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/aiida.in b/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/aiida.in deleted file mode 100644 index 42251679c..000000000 --- a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/aiida.in +++ /dev/null @@ -1,16 +0,0 @@ -A Fleur input generator calculation with aiida -&input cartesian=F / - -3.013812060 3.013812060 3.013812060 - 3.013812060 -3.013812060 3.013812060 - 3.013812060 3.013812060 -3.013812060 - 1.0000000000 - 1.000000000 1.000000000 1.000000000 - - 1 - 74 0.0000000000 0.0000000000 0.0000000000 -&atom - econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lmax=12 lnonsph=6 lo="5s 5p" rmt=2.1 / -&comp - gmax=15.0 gmaxxc=12.5 kmax=5.0 / -&kpt - div1=3 div2=3 div3=3 tkb=0.0005 / diff --git a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out.error b/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out.error deleted file mode 100644 index 9e2a02ab8..000000000 --- a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out.error +++ /dev/null @@ -1 +0,0 @@ -_aiidasubmit.sh: line 7: ./local_exe/inpgen: No such file or directory diff --git a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml b/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml deleted file mode 100644 index 4d34c362a..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml +++ /dev/null @@ -1,368 +0,0 @@ - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error b/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error deleted file mode 100644 index 23941af68..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error +++ /dev/null @@ -1 +0,0 @@ -_aiidasubmit.sh: line 7: local_exe/fleur: No such file or directory diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/cdn1 b/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/cdn1 deleted file mode 100644 index 2a3a43854..000000000 Binary files a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/cdn1 and /dev/null differ diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/inp.xml b/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/inp.xml deleted file mode 100644 index 4d34c362a..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/inp.xml +++ /dev/null @@ -1,368 +0,0 @@ - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/juDFT_times.json b/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/juDFT_times.json deleted file mode 100644 index c3ad98c14..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/juDFT_times.json +++ /dev/null @@ -1,434 +0,0 @@ -{ - "timername" : "Total Run", - "totaltime" : 4.00000, - "subtimers": [ - { - "timername" : "Initialization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "r_inpXML", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "postprocessInput", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "strgn", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "writeStars", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "stepf", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "generation of start-density", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Qfix", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Open file/memory for IO of eig", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Iteration", - "totaltime" : 4.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "generation of potential", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "psqpw", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "MT-spheres", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "den-pot integrals", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Vxc in interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Vxc in MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - }, - { - "timername" : "gen. of hamil. and diag. (tota", - "totaltime" : 3.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "eigen", - "totaltime" : 3.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "Updating energy parameters", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11 - }, - { - "timername" : "tlmplm", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Setup of H&S matrices", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660, - "subtimers": [ - { - "timername" : "Interstitial part", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660 - }, - { - "timername" : "MT part", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660, - "subtimers": [ - { - "timername" : "fjgj coefficients", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "non-spherical setup", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660 - }, - { - "timername" : "LO setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - }, - { - "timername" : "Matrix redistribution", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - }, - { - "timername" : "Diagonalization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "EV output", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660, - "subtimers": [ - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - } - ] - } - ] - }, - { - "timername" : "determination of fermi energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - } - ] - }, - { - "timername" : "generation of new charge densi", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "cdnval", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "pwden", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 660 - }, - { - "timername" : "abcof", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnval: rhomt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnval: rhonmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnval: rho(n)mtlo", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 660 - }, - { - "timername" : "cdnmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 22, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 22 - } - ] - }, - { - "timername" : "cdngen: cdncore", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - } - ] - }, - { - "timername" : "determination of total energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Charge Density Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11, - "subtimers": [ - { - "timername" : "Reading of distances", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - }, - { - "timername" : "Postprocessing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 11 - } - ] - } - ] - } - ] -} diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/out.error b/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/out.error deleted file mode 100644 index af9803b54..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/out.error +++ /dev/null @@ -1,12 +0,0 @@ -I/O warning : failed to load external entity "relax.xml" - - ***************************************** - Run finished successfully - Stop message: - all done - ***************************************** -Rank:0 used 0.676GB/ 712964 kB - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 780 100 40 100 740 181 3352 --:--:-- --:--:-- --:--:-- 3363 -OK diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/out.xml b/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/out.xml deleted file mode 100644 index 0fe9c6b19..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/out.xml +++ /dev/null @@ -1,1013 +0,0 @@ - - - - - - GEN - - - - - - - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/shell.out b/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/shell.out deleted file mode 100644 index 39ea32f54..000000000 --- a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/shell.out +++ /dev/null @@ -1,58 +0,0 @@ - Welcome to FLEUR (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) - stars are always ordered - -------------------------------------------------------- - Number of OMP-threads: 6 - -------------------------------------------------------- - Iteration: 1 Distance: 8.14211820818857 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 2 Distance: 7.69204733499305 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 3 Distance: 0.856944507774482 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 4 Distance: 0.501438298333166 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 5 Distance: 0.205605182835176 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 6 Distance: 1.852288794887397E-002 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 7 Distance: 1.291466956872122E-002 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 8 Distance: 1.303177341130901E-003 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 9 Distance: 1.207653876674686E-003 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 10 Distance: 1.741120625902552E-004 - Test for time of next iteration: - Time provided (min): 10 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 11 Distance: 3.295348349644261E-005 - Usage data send using curl: usage.json diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/FleurInputSchema.xsd b/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/FleurInputSchema.xsd deleted file mode 100644 index 5053d677e..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/FleurInputSchema.xsd +++ /dev/null @@ -1,1037 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/aiida.in b/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/aiida.in deleted file mode 100644 index 791480719..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/aiida.in +++ /dev/null @@ -1,17 +0,0 @@ -A Fleur input generator calculation with aiida -&input cartesian=F / - 5.9805107790 0.0000000000 0.0000000000 - 0.0000000000 5.9805107790 0.0000000000 - 0.0000000000 0.0000000000 5.9805107790 - 1.0000000000 - 1.0000000000 1.0000000000 1.0000000000 - - 2 - 74 0.0000000000 0.0000000000 0.0000000000 - 74 0.5000000000 0.5000000000 0.5000000000 -&atom - econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lmax=12 lnonsph=6 lo="5s 5p" rmt=2.1 / -&comp - gmax=15.0 gmaxxc=12.5 kmax=5.0 / -&kpt - div1=3 div2=3 div3=3 tkb=0.0005 / diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/inp.xml b/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/inp.xml deleted file mode 100644 index 228256043..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/inp.xml +++ /dev/null @@ -1,324 +0,0 @@ - - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.333333 0.333333 0.333333 - 0.333333 0.333333 0.000000 - 0.333333 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 -1 .0000000000 - 1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 0 -1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 -1 0 .0000000000 - - - -1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 -1 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 1 .0000000000 - -1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - - - 5.980510779000000 .000000000000000 .000000000000000 - .000000000000000 5.980510779000000 .000000000000000 - .000000000000000 .000000000000000 5.980510779000000 - - - - - - - - - - - - [Kr] (4d3/2) (4d5/2) (4f5/2) (4f7/2) - (5s1/2) (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - 1.000/2.000 1.000/2.000 1.000/2.000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/out b/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/out deleted file mode 100644 index ac6a89ae5..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/out +++ /dev/null @@ -1,733 +0,0 @@ -line: 1>A Fleur input generator calculation with aiida -line: 2>&input cartesian=F / -line: 3>5.9805107790 0.0000000000 0.0000000000 -line: 4>0.0000000000 5.9805107790 0.0000000000 -line: 5>0.0000000000 0.0000000000 5.9805107790 -line: 6>1.0000000000 -line: 7>1.0000000000 1.0000000000 1.0000000000 -line: 8> -line: 9>2 -line: 10>74 0.0000000000 0.0000000000 0.0000000000 -line: 11>74 0.5000000000 0.5000000000 0.5000000000 -line: 12>&atom -line: 13>econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lm - - A Fleur input generator calculation with aiida - - film= F cartesian= F - checkinp= F symor= F - -a1 = 5.98051 0.00000 0.00000 -a2 = 0.00000 5.98051 0.00000 -a3 = 0.00000 0.00000 5.98051 - -dvac= 5.98051 aa = 1.00000 -scale = 1.00000 1.00000 1.00000 - -natin= 2 Z = 74 74 - positions: - 0.00000 0.00000 0.00000 - 0.50000 0.50000 0.50000 - - generators: 0 (excluding identity) - - - Lattice information: - -------------------- - - overall lattice constant a0 = 1.000000 bohr - - real-space primitive lattice vectors in units of a_{x,y,z} - a_1: 5.980511 0.000000 0.000000 - a_2: 0.000000 5.980511 0.000000 - a_3: 0.000000 0.000000 5.980511 - - lattice constants a_x, a_y, a_z = 1.000000 1.000000 1.000000 - volume of unit cell (a.u.^3) = 213.901994 - -dbg: lattice matrices - 213.901993664648 -dbg: as : - 5.980511 0.000000 0.000000 - 0.000000 5.980511 0.000000 - 0.000000 0.000000 5.980511 -dbg: bs : - 0.167210 0.000000 0.000000 - 0.000000 0.167210 0.000000 - 0.000000 0.000000 0.167210 -dbg: amat : - 5.980511 0.000000 0.000000 - 0.000000 5.980511 0.000000 - 0.000000 0.000000 5.980511 -dbg: bmat : - 0.525305 0.000000 0.000000 - 0.000000 0.525305 0.000000 - 0.000000 0.000000 0.525305 -dbg: amatinv : - 0.167210 0.000000 0.000000 - 0.000000 0.167210 0.000000 - 0.000000 0.000000 0.167210 -dbg: aamat : - 35.766509 0.000000 0.000000 - 0.000000 35.766509 0.000000 - 0.000000 0.000000 35.766509 -dbg: bbmat : - 0.275945 0.000000 0.000000 - 0.000000 0.275945 0.000000 - 0.000000 0.000000 0.275945 - -dbg: lattice vectors : -vector 1 : 5.98051 0.00000 0.00000 length : 5.98051 -vector 2 : 0.00000 5.98051 0.00000 length : 5.98051 -vector 3 : 0.00000 0.00000 5.98051 length : 5.98051 -angle between vectors (1,2) = 90.00000 -angle between vectors (1,3) = 90.00000 -angle between vectors (2,3) = 90.00000 - -dbg: reciprocal lattice vectors : -vector 1 : 0.52531 0.00000 0.00000 length : 0.52531 -vector 2 : 0.00000 0.52531 0.00000 length : 0.52531 -vector 3 : 0.00000 0.00000 0.52531 length : 0.52531 -angle between vectors (1,2) = 90.00000 -angle between vectors (1,3) = 90.00000 -angle between vectors (2,3) = 90.00000 - - - Point group of the Bravais lattice has 48 operations - - The system appears to be a supercell containing 2 primitive cells: - 1 0.000000 0.000000 0.000000 - 2 0.500000 0.500000 0.500000 - - DBG: symor,zorth,oldfleur : T T F - DBG: optype : 1 -2 -2 2 -2 4 4 -2 -2 2 2 -1 2 -4 -4 2 -2 2 -3 3 3 -3 4 -4 -2 4 -3 3 2 -4 3 -3 4 -2 3 -3 -4 2 -3 3 4 -4 3 -3 -3 3 -2 2 - DBG: invsym,invs,zrfs,invs2 : T T T T - DBG: (before reorder) invsop,zrfsop,invs2op : 12 9 4 - - Space group information: - ------------------------ - 48 operations - space group is symmorphic - has inversion symmetry - has 2d inversion - has z-reflection - - - Operations: (in International notation) - --------------------------------------- - lattice coordinates (scaled) Cartesian coordinates - - operation 1: 1 (inverse = 1) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 2: 2 (inverse = 2) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 3: 2 (inverse = 3) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 4: 2 (inverse = 4) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 5: 2 (inverse = 5) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 6: 4 (inverse = 7) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 7: 4 (inverse = 6) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 8: 2 (inverse = 8) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 9: 2 (inverse = 9) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 10: 2 (inverse = 10) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 11: 2 (inverse = 11) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 12: 1 (inverse = 12) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 13: 2 (inverse = 13) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 14: 4 (inverse = 15) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 15: 4 (inverse = 14) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 16: 2 (inverse = 16) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 17: 2 (inverse = 17) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 18: 2 (inverse = 18) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 19: 3 (inverse = 27) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 20: 3 (inverse = 35) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 21: 3 (inverse = 28) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 22: 3 (inverse = 36) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 23: 4 (inverse = 41) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 24: 4 (inverse = 42) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 25: 2 (inverse = 25) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 26: 4 (inverse = 33) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 27: 3 (inverse = 19) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 28: 3 (inverse = 21) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 29: 2 (inverse = 29) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 30: 4 (inverse = 37) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 31: 3 (inverse = 43) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 32: 3 (inverse = 45) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 33: 4 (inverse = 26) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 34: 2 (inverse = 34) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 35: 3 (inverse = 20) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 36: 3 (inverse = 22) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 37: 4 (inverse = 30) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 38: 2 (inverse = 38) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 39: 3 (inverse = 44) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 40: 3 (inverse = 46) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 41: 4 (inverse = 23) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 42: 4 (inverse = 24) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 43: 3 (inverse = 31) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 44: 3 (inverse = 39) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 45: 3 (inverse = 32) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 46: 3 (inverse = 40) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 47: 2 (inverse = 47) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 48: 2 (inverse = 48) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - Multiplcation table: {R_j|t_j}{R_i|t_i} - operation j= 1 : 1 2 3 4 5 6 7 8 9 10 11 12 - 13 14 15 16 17 18 19 20 21 22 23 24 - 25 26 27 28 29 30 31 32 33 34 35 36 - 37 38 39 40 41 42 43 44 45 46 47 48 - operation j= 2 : 2 1 4 3 7 8 5 6 10 9 12 11 - 15 16 13 14 18 17 21 22 19 20 24 23 - 33 34 35 36 37 38 39 40 25 26 27 28 - 29 30 31 32 42 41 45 46 43 44 48 47 - operation j= 3 : 3 4 1 2 6 5 8 7 11 12 9 10 - 14 13 16 15 41 42 43 44 45 46 47 48 - 29 30 28 27 25 26 32 31 37 38 36 35 - 33 34 40 39 17 18 19 20 21 22 23 24 - operation j= 4 : 4 3 2 1 8 7 6 5 12 11 10 9 - 16 15 14 13 42 41 45 46 43 44 48 47 - 37 38 36 35 33 34 40 39 29 30 28 27 - 25 26 32 31 18 17 21 22 19 20 24 23 - operation j= 5 : 5 6 7 8 1 2 3 4 13 14 15 16 - 9 10 11 12 35 36 33 34 37 38 39 40 - 43 44 41 42 45 46 47 48 19 20 17 18 - 21 22 23 24 27 28 25 26 29 30 31 32 - operation j= 6 : 6 5 8 7 3 4 1 2 14 13 16 15 - 11 12 9 10 36 35 37 38 33 34 40 39 - 19 20 17 18 21 22 23 24 43 44 41 42 - 45 46 47 48 28 27 29 30 25 26 32 31 - operation j= 7 : 7 8 5 6 2 1 4 3 15 16 13 14 - 10 9 12 11 27 28 25 26 29 30 31 32 - 45 46 42 41 43 44 48 47 21 22 18 17 - 19 20 24 23 35 36 33 34 37 38 39 40 - operation j= 8 : 8 7 6 5 4 3 2 1 16 15 14 13 - 12 11 10 9 28 27 29 30 25 26 32 31 - 21 22 18 17 19 20 24 23 45 46 42 41 - 43 44 48 47 36 35 37 38 33 34 40 39 - operation j= 9 : 9 10 11 12 13 14 15 16 1 2 3 4 - 5 6 7 8 23 24 20 19 22 21 17 18 - 26 25 31 32 30 29 27 28 34 33 39 40 - 38 37 35 36 47 48 44 43 46 45 41 42 - operation j=10 : 10 9 12 11 15 16 13 14 2 1 4 3 - 7 8 5 6 24 23 22 21 20 19 18 17 - 34 33 39 40 38 37 35 36 26 25 31 32 - 30 29 27 28 48 47 46 45 44 43 42 41 - operation j=11 : 11 12 9 10 14 13 16 15 3 4 1 2 - 6 5 8 7 47 48 44 43 46 45 41 42 - 30 29 32 31 26 25 28 27 38 37 40 39 - 34 33 36 35 23 24 20 19 22 21 17 18 - operation j=12 : 12 11 10 9 16 15 14 13 4 3 2 1 - 8 7 6 5 48 47 46 45 44 43 42 41 - 38 37 40 39 34 33 36 35 30 29 32 31 - 26 25 28 27 24 23 22 21 20 19 18 17 - operation j=13 : 13 14 15 16 9 10 11 12 5 6 7 8 - 1 2 3 4 39 40 34 33 38 37 35 36 - 44 43 47 48 46 45 41 42 20 19 23 24 - 22 21 17 18 31 32 26 25 30 29 27 28 - operation j=14 : 14 13 16 15 11 12 9 10 6 5 8 7 - 3 4 1 2 40 39 38 37 34 33 36 35 - 20 19 23 24 22 21 17 18 44 43 47 48 - 46 45 41 42 32 31 30 29 26 25 28 27 - operation j=15 : 15 16 13 14 10 9 12 11 7 8 5 6 - 2 1 4 3 31 32 26 25 30 29 27 28 - 46 45 48 47 44 43 42 41 22 21 24 23 - 20 19 18 17 39 40 34 33 38 37 35 36 - operation j=16 : 16 15 14 13 12 11 10 9 8 7 6 5 - 4 3 2 1 32 31 30 29 26 25 28 27 - 22 21 24 23 20 19 18 17 46 45 48 47 - 44 43 42 41 40 39 38 37 34 33 36 35 - operation j=17 : 17 18 23 24 20 19 22 21 41 42 47 48 - 44 43 46 45 1 2 6 5 8 7 3 4 - 28 27 26 25 32 31 30 29 36 35 34 33 - 40 39 38 37 9 10 14 13 16 15 11 12 - operation j=18 : 18 17 24 23 22 21 20 19 42 41 48 47 - 46 45 44 43 2 1 8 7 6 5 4 3 - 36 35 34 33 40 39 38 37 28 27 26 25 - 32 31 30 29 10 9 16 15 14 13 12 11 - operation j=19 : 19 20 21 22 23 24 17 18 43 44 45 46 - 47 48 41 42 33 34 40 39 36 35 37 38 - 6 5 1 2 8 7 3 4 14 13 9 10 - 16 15 11 12 25 26 32 31 28 27 29 30 - operation j=20 : 20 19 22 21 17 18 23 24 44 43 46 45 - 41 42 47 48 34 33 36 35 40 39 38 37 - 14 13 9 10 16 15 11 12 6 5 1 2 - 8 7 3 4 26 25 28 27 32 31 30 29 - operation j=21 : 21 22 19 20 24 23 18 17 45 46 43 44 - 48 47 42 41 25 26 32 31 28 27 29 30 - 8 7 2 1 6 5 4 3 16 15 10 9 - 14 13 12 11 33 34 40 39 36 35 37 38 - operation j=22 : 22 21 20 19 18 17 24 23 46 45 44 43 - 42 41 48 47 26 25 28 27 32 31 30 29 - 16 15 10 9 14 13 12 11 8 7 2 1 - 6 5 4 3 34 33 36 35 40 39 38 37 - operation j=23 : 23 24 17 18 19 20 21 22 47 48 41 42 - 43 44 45 46 9 10 14 13 16 15 11 12 - 32 31 25 26 28 27 29 30 40 39 33 34 - 36 35 37 38 1 2 6 5 8 7 3 4 - operation j=24 : 24 23 18 17 21 22 19 20 48 47 42 41 - 45 46 43 44 10 9 16 15 14 13 12 11 - 40 39 33 34 36 35 37 38 32 31 25 26 - 28 27 29 30 2 1 8 7 6 5 4 3 - operation j=25 : 25 26 29 30 31 32 27 28 33 34 37 38 - 39 40 35 36 21 22 23 24 17 18 19 20 - 1 2 7 8 3 4 5 6 9 10 15 16 - 11 12 13 14 45 46 47 48 41 42 43 44 - operation j=26 : 26 25 30 29 27 28 31 32 34 33 38 37 - 35 36 39 40 22 21 17 18 23 24 20 19 - 9 10 15 16 11 12 13 14 1 2 7 8 - 3 4 5 6 46 45 41 42 47 48 44 43 - operation j=27 : 27 28 31 32 26 25 30 29 35 36 39 40 - 34 33 38 37 7 8 1 2 3 4 5 6 - 41 42 46 45 47 48 44 43 17 18 22 21 - 23 24 20 19 15 16 9 10 11 12 13 14 - operation j=28 : 28 27 32 31 30 29 26 25 36 35 40 39 - 38 37 34 33 8 7 3 4 1 2 6 5 - 17 18 22 21 23 24 20 19 41 42 46 45 - 47 48 44 43 16 15 11 12 9 10 14 13 - operation j=29 : 29 30 25 26 32 31 28 27 37 38 33 34 - 40 39 36 35 45 46 47 48 41 42 43 44 - 3 4 8 7 1 2 6 5 11 12 16 15 - 9 10 14 13 21 22 23 24 17 18 19 20 - operation j=30 : 30 29 26 25 28 27 32 31 38 37 34 33 - 36 35 40 39 46 45 41 42 47 48 44 43 - 11 12 16 15 9 10 14 13 3 4 8 7 - 1 2 6 5 22 21 17 18 23 24 20 19 - operation j=31 : 31 32 27 28 25 26 29 30 39 40 35 36 - 33 34 37 38 15 16 9 10 11 12 13 14 - 47 48 45 46 41 42 43 44 23 24 21 22 - 17 18 19 20 7 8 1 2 3 4 5 6 - operation j=32 : 32 31 28 27 29 30 25 26 40 39 36 35 - 37 38 33 34 16 15 11 12 9 10 14 13 - 23 24 21 22 17 18 19 20 47 48 45 46 - 41 42 43 44 8 7 3 4 1 2 6 5 - operation j=33 : 33 34 37 38 39 40 35 36 25 26 29 30 - 31 32 27 28 19 20 24 23 18 17 21 22 - 2 1 5 6 4 3 7 8 10 9 13 14 - 12 11 15 16 43 44 48 47 42 41 45 46 - operation j=34 : 34 33 38 37 35 36 39 40 26 25 30 29 - 27 28 31 32 20 19 18 17 24 23 22 21 - 10 9 13 14 12 11 15 16 2 1 5 6 - 4 3 7 8 44 43 42 41 48 47 46 45 - operation j=35 : 35 36 39 40 34 33 38 37 27 28 31 32 - 26 25 30 29 5 6 2 1 4 3 7 8 - 42 41 44 43 48 47 46 45 18 17 20 19 - 24 23 22 21 13 14 10 9 12 11 15 16 - operation j=36 : 36 35 40 39 38 37 34 33 28 27 32 31 - 30 29 26 25 6 5 4 3 2 1 8 7 - 18 17 20 19 24 23 22 21 42 41 44 43 - 48 47 46 45 14 13 12 11 10 9 16 15 - operation j=37 : 37 38 33 34 40 39 36 35 29 30 25 26 - 32 31 28 27 43 44 48 47 42 41 45 46 - 4 3 6 5 2 1 8 7 12 11 14 13 - 10 9 16 15 19 20 24 23 18 17 21 22 - operation j=38 : 38 37 34 33 36 35 40 39 30 29 26 25 - 28 27 32 31 44 43 42 41 48 47 46 45 - 12 11 14 13 10 9 16 15 4 3 6 5 - 2 1 8 7 20 19 18 17 24 23 22 21 - operation j=39 : 39 40 35 36 33 34 37 38 31 32 27 28 - 25 26 29 30 13 14 10 9 12 11 15 16 - 48 47 43 44 42 41 45 46 24 23 19 20 - 18 17 21 22 5 6 2 1 4 3 7 8 - operation j=40 : 40 39 36 35 37 38 33 34 32 31 28 27 - 29 30 25 26 14 13 12 11 10 9 16 15 - 24 23 19 20 18 17 21 22 48 47 43 44 - 42 41 45 46 6 5 4 3 2 1 8 7 - operation j=41 : 41 42 47 48 44 43 46 45 17 18 23 24 - 20 19 22 21 3 4 5 6 7 8 1 2 - 27 28 30 29 31 32 26 25 35 36 38 37 - 39 40 34 33 11 12 13 14 15 16 9 10 - operation j=42 : 42 41 48 47 46 45 44 43 18 17 24 23 - 22 21 20 19 4 3 7 8 5 6 2 1 - 35 36 38 37 39 40 34 33 27 28 30 29 - 31 32 26 25 12 11 15 16 13 14 10 9 - operation j=43 : 43 44 45 46 47 48 41 42 19 20 21 22 - 23 24 17 18 37 38 39 40 35 36 33 34 - 5 6 3 4 7 8 1 2 13 14 11 12 - 15 16 9 10 29 30 31 32 27 28 25 26 - operation j=44 : 44 43 46 45 41 42 47 48 20 19 22 21 - 17 18 23 24 38 37 35 36 39 40 34 33 - 13 14 11 12 15 16 9 10 5 6 3 4 - 7 8 1 2 30 29 27 28 31 32 26 25 - operation j=45 : 45 46 43 44 48 47 42 41 21 22 19 20 - 24 23 18 17 29 30 31 32 27 28 25 26 - 7 8 4 3 5 6 2 1 15 16 12 11 - 13 14 10 9 37 38 39 40 35 36 33 34 - operation j=46 : 46 45 44 43 42 41 48 47 22 21 20 19 - 18 17 24 23 30 29 27 28 31 32 26 25 - 15 16 12 11 13 14 10 9 7 8 4 3 - 5 6 2 1 38 37 35 36 39 40 34 33 - operation j=47 : 47 48 41 42 43 44 45 46 23 24 17 18 - 19 20 21 22 11 12 13 14 15 16 9 10 - 31 32 29 30 27 28 25 26 39 40 37 38 - 35 36 33 34 3 4 5 6 7 8 1 2 - operation j=48 : 48 47 42 41 45 46 43 44 24 23 18 17 - 21 22 19 20 12 11 15 16 13 14 10 9 - 39 40 37 38 35 36 33 34 31 32 29 30 - 27 28 25 26 4 3 7 8 5 6 2 1 - - - Space group can be generated using 5 generators: 12 20 10 11 5 - - generators (in lattice coordinates): - -&gen 5 - - -1 0 0 0.00000 - 0 -1 0 0.00000 - 0 0 -1 0.00000 - - 0 -1 0 0.00000 - 0 0 -1 0.00000 - 1 0 0 0.00000 - - -1 0 0 0.00000 - 0 1 0 0.00000 - 0 0 -1 0.00000 - - 1 0 0 0.00000 - 0 -1 0 0.00000 - 0 0 -1 0.00000 - - 0 -1 0 0.00000 - -1 0 0 0.00000 - 0 0 1 0.00000 - -/ ! end generators - - - - Atomic positions: - ----------------- - atom types = 2 - total = 2 - - lattice coordinates (scaled) Cartesian coordinates atom - - atom type 1: atomic identification number = 74.0 representative = 1 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 - - atom type 2: atomic identification number = 74.0 representative = 2 - 0.500000 0.500000 0.500000 2.990255 2.990255 2.990255 2 - -atoms% 2 atoms 2 - Z( 1)= 74 atoms 1 - 0.000000 0.000000 0.000000 1 - Z( 2)= 74 atoms 1 - 0.500000 0.500000 0.500000 2 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx - W 74 10 835 2.524896 0.015949 - W 74 10 835 2.524896 0.015949 -k_max = 3.96056 -G_max =11.88168 - - =============================================== - === modifying atomic input for &(all)atom === - =============================================== - -for atom 1 ( W) changed rmt to 2.100000 -for atom 1 ( W) changed jri to 981 -for atom 1 ( W) changed lmax to 12 -for atom 1 ( W) changed lnonsph to 6 -for atom 1 ( W) set econfig to [Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4 - corestates = 16 with 60.0 electrons - valence st.= 5 with 14.0 electrons -nlod = 2 llod = 1 : 5s5p - nlo( 1) = 2 llo = 0 1 - lonqn = 5 5 -for atom 2 ( W) changed rmt to 2.100000 -for atom 2 ( W) changed jri to 981 -for atom 2 ( W) changed lmax to 12 -for atom 2 ( W) changed lnonsph to 6 -for atom 2 ( W) set econfig to [Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4 - corestates = 16 with 60.0 electrons - valence st.= 5 with 14.0 electrons -nlod = 2 llod = 1 : 5s5p - nlo( 2) = 2 llo = 0 1 - lonqn = 5 5 -line: 14>&comp -line: 15>gmax=15.0 gmaxxc=12.5 kmax=5.0 / - ---------- - core : 1 -1 2.0 - core : 2 -1 2.0 - core : 2 1 2.0 - core : 2 -2 4.0 - core : 3 -1 2.0 - core : 3 1 2.0 - core : 3 -2 4.0 - core : 3 2 4.0 - core : 3 -3 6.0 - core : 4 -1 2.0 - core : 4 1 2.0 - core : 4 -2 4.0 - core : 4 2 4.0 - core : 4 -3 6.0 - core : 4 3 6.0 - core : 4 -4 8.0 - valence : 5 -1 2.0 5s - valence : 5 1 2.0 5p - valence : 5 -2 4.0 5p - valence : 6 -1 2.0 6s - valence : 5 2 2.0 5d - valence : 5 -3 2.0 5d - ---------- - ---------- - core : 1 -1 2.0 - core : 2 -1 2.0 - core : 2 1 2.0 - core : 2 -2 4.0 - core : 3 -1 2.0 - core : 3 1 2.0 - core : 3 -2 4.0 - core : 3 2 4.0 - core : 3 -3 6.0 - core : 4 -1 2.0 - core : 4 1 2.0 - core : 4 -2 4.0 - core : 4 2 4.0 - core : 4 -3 6.0 - core : 4 3 6.0 - core : 4 -4 8.0 - valence : 5 -1 2.0 5s - valence : 5 1 2.0 5p - valence : 5 -2 4.0 5p - valence : 6 -1 2.0 6s - valence : 5 2 2.0 5d - valence : 5 -3 2.0 5d - ---------- -Valence Electrons = 28 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx - W 74 10 835 2.524896 0.015949 - W 74 10 835 2.524896 0.015949 -k_max = 3.96056 -G_max =11.88168 -line: 16>&kpt -line: 17>div1=3 div2=3 div3=3 tkb=0.0005 / - values accepted unchanged - 3 3 3 nmop(i),i=1,3 - orientation of boundary faces - 1 -1 -0.4202441 ifac,iside,orient for xvec - 2 -1 -0.0323761 ifac,iside,orient for xvec - 3 -1 -0.0334420 ifac,iside,orient for xvec - 4 -1 -0.0182662 ifac,iside,orient for xvec -Bravais lattice vectors - 5.980511 0.000000 0.000000 - 0.000000 5.980511 0.000000 - 0.000000 0.000000 5.980511 -reciprocal lattice vectors - 1.050610 0.000000 0.000000 - 0.000000 1.050610 0.000000 - 0.000000 0.000000 1.050610 - 3 3 3 Monkhorst-Pack-parameters - 0 nreg; k-points in irreducible wedge of BZ - Monkhorst-Pack-fractions - 0 nbound; no k-points on boundary of BZ - 1 idim - -0.3333333 - 0.0000000 - 0.3333333 - 2 idim - -0.3333333 - 0.0000000 - 0.3333333 - 3 idim - -0.3333333 - 0.0000000 - 0.3333333 - -k-point count: 4 - -k-point mesh: 3 3 3 -k-point density: 2.855484 2.855484 2.855484 - diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/shell.out b/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/shell.out deleted file mode 100644 index 91cd3bb77..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/shell.out +++ /dev/null @@ -1,2 +0,0 @@ - Welcome to FLEUR - inpgen (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/struct.xsf b/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/struct.xsf deleted file mode 100644 index f23cd8df4..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/struct.xsf +++ /dev/null @@ -1,10 +0,0 @@ - CRYSTAL - PRIMVEC -3.1647500 .0000000 .0000000 -.0000000 3.1647500 .0000000 -.0000000 .0000000 3.1647500 - PRIMCOORD - 2 1 - 74 .0000000 .0000000 .0000000 - 74 1.5823750 1.5823750 1.5823750 - diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/FleurInputSchema.xsd b/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/FleurInputSchema.xsd deleted file mode 100644 index 5053d677e..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/FleurInputSchema.xsd +++ /dev/null @@ -1,1037 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/aiida.in b/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/aiida.in deleted file mode 100644 index 8c5d52dee..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/aiida.in +++ /dev/null @@ -1,16 +0,0 @@ -A Fleur input generator calculation with aiida -&input cartesian=F / - -3.0138120625 3.0138120625 3.0138120625 - 3.0138120625 -3.0138120625 3.0138120625 - 3.0138120625 3.0138120625 -3.0138120625 - 1.0000000000 - 1.0000000000 1.0000000000 1.0000000000 - - 1 - 74 0.0000000000 0.0000000000 0.0000000000 -&atom - econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lmax=12 lnonsph=6 lo="5s 5p" rmt=2.1 / -&comp - gmax=15.0 gmaxxc=12.5 kmax=5.0 / -&kpt - div1=3 div2=3 div3=3 tkb=0.0005 / diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/inp.xml b/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/inp.xml deleted file mode 100644 index 2267555d9..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/inp.xml +++ /dev/null @@ -1,319 +0,0 @@ - - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - -0.000000 0.333333 0.333333 - -0.333333 0.333333 0.333333 - -0.000000 0.000000 0.333333 - 0.000000 0.000000 0.000000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - -1 1 0 .0000000000 - -1 0 1 .0000000000 - - - 1 -1 0 .0000000000 - 0 -1 0 .0000000000 - 0 -1 1 .0000000000 - - - 0 -1 0 .0000000000 - 1 -1 0 .0000000000 - 0 -1 1 .0000000000 - - - -1 1 0 .0000000000 - -1 0 0 .0000000000 - -1 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - 1 0 -1 .0000000000 - 0 1 -1 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 -1 .0000000000 - 0 1 -1 .0000000000 - 1 0 -1 .0000000000 - - - 0 1 -1 .0000000000 - 1 0 -1 .0000000000 - 0 0 -1 .0000000000 - - - 0 1 -1 .0000000000 - 0 0 -1 .0000000000 - 1 0 -1 .0000000000 - - - 1 0 -1 .0000000000 - 0 0 -1 .0000000000 - 0 1 -1 .0000000000 - - - 0 0 -1 .0000000000 - 1 0 -1 .0000000000 - 0 1 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 1 -1 0 .0000000000 - 1 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 -1 0 .0000000000 - 1 0 0 .0000000000 - 1 0 -1 .0000000000 - - - 0 1 0 .0000000000 - -1 1 0 .0000000000 - 0 1 -1 .0000000000 - - - -1 1 0 .0000000000 - 0 1 0 .0000000000 - 0 1 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 1 0 0 .0000000000 - 1 0 -1 .0000000000 - 1 -1 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 -1 0 .0000000000 - 1 0 -1 .0000000000 - 1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 1 -1 .0000000000 - -1 1 0 .0000000000 - - - -1 1 0 .0000000000 - 0 1 -1 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 0 -1 .0000000000 - 1 0 0 .0000000000 - 1 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 1 0 -1 .0000000000 - 1 -1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 1 -1 .0000000000 - 0 1 0 .0000000000 - -1 1 0 .0000000000 - - - 0 1 -1 .0000000000 - -1 1 0 .0000000000 - 0 1 0 .0000000000 - - - -1 0 1 .0000000000 - -1 1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 1 .0000000000 - 1 -1 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 -1 1 .0000000000 - 0 -1 0 .0000000000 - 1 -1 0 .0000000000 - - - -1 0 1 .0000000000 - -1 0 0 .0000000000 - -1 1 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 1 -1 0 .0000000000 - 0 -1 1 .0000000000 - 0 -1 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 -1 1 .0000000000 - 1 -1 0 .0000000000 - - - -1 1 0 .0000000000 - -1 0 1 .0000000000 - -1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - -1 0 1 .0000000000 - -1 1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 0 1 .0000000000 - 0 -1 1 .0000000000 - - - -1 0 1 .0000000000 - 0 0 1 .0000000000 - 0 -1 1 .0000000000 - - - 0 0 1 .0000000000 - 0 -1 1 .0000000000 - -1 0 1 .0000000000 - - - -1 0 1 .0000000000 - 0 -1 1 .0000000000 - 0 0 1 .0000000000 - - - 0 -1 1 .0000000000 - 0 0 1 .0000000000 - -1 0 1 .0000000000 - - - 0 -1 1 .0000000000 - -1 0 1 .0000000000 - 0 0 1 .0000000000 - - - - - -3.013812062500000 3.013812062500000 3.013812062500000 - 3.013812062500000 -3.013812062500000 3.013812062500000 - 3.013812062500000 3.013812062500000 -3.013812062500000 - - - - - - - - - - - - [Kr] (4d3/2) (4d5/2) (4f5/2) (4f7/2) - (5s1/2) (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/out b/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/out deleted file mode 100644 index fde7e1ade..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/out +++ /dev/null @@ -1,687 +0,0 @@ -line: 1>A Fleur input generator calculation with aiida -line: 2>&input cartesian=F / -line: 3>-3.0138120625 3.0138120625 3.0138120625 -line: 4>3.0138120625 -3.0138120625 3.0138120625 -line: 5>3.0138120625 3.0138120625 -3.0138120625 -line: 6>1.0000000000 -line: 7>1.0000000000 1.0000000000 1.0000000000 -line: 8> -line: 9>1 -line: 10>74 0.0000000000 0.0000000000 0.0000000000 -line: 11>&atom -line: 12>econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lm - - A Fleur input generator calculation with aiida - - film= F cartesian= F - checkinp= F symor= F - -a1 = -3.01381 3.01381 3.01381 -a2 = 3.01381 -3.01381 3.01381 -a3 = 3.01381 3.01381 -3.01381 - -dvac= -3.01381 aa = 1.00000 -scale = 1.00000 1.00000 1.00000 - -natin= 1 Z = 74 - positions: - 0.00000 0.00000 0.00000 - - generators: 0 (excluding identity) - - - Lattice information: - -------------------- - - overall lattice constant a0 = 1.000000 bohr - - real-space primitive lattice vectors in units of a_{x,y,z} - a_1: -3.013812 3.013812 3.013812 - a_2: 3.013812 -3.013812 3.013812 - a_3: 3.013812 3.013812 -3.013812 - - lattice constants a_x, a_y, a_z = 1.000000 1.000000 1.000000 - volume of unit cell (a.u.^3) = 109.498581 - -dbg: lattice matrices - 109.498581120416 -dbg: as : - -3.013812 3.013812 3.013812 - 3.013812 -3.013812 3.013812 - 3.013812 3.013812 -3.013812 -dbg: bs : - -0.000000 0.165903 0.165903 - 0.165903 -0.000000 0.165903 - 0.165903 0.165903 -0.000000 -dbg: amat : - -3.013812 3.013812 3.013812 - 3.013812 -3.013812 3.013812 - 3.013812 3.013812 -3.013812 -dbg: bmat : - -0.000000 0.521199 0.521199 - 0.521199 -0.000000 0.521199 - 0.521199 0.521199 -0.000000 -dbg: amatinv : - -0.000000 0.165903 0.165903 - 0.165903 -0.000000 0.165903 - 0.165903 0.165903 -0.000000 -dbg: aamat : - 27.249189 -9.083063 -9.083063 - -9.083063 27.249189 -9.083063 - -9.083063 -9.083063 27.249189 -dbg: bbmat : - 0.543297 0.271649 0.271649 - 0.271649 0.543297 0.271649 - 0.271649 0.271649 0.543297 - -dbg: lattice vectors : -vector 1 : -3.01381 3.01381 3.01381 length : 5.22008 -vector 2 : 3.01381 -3.01381 3.01381 length : 5.22008 -vector 3 : 3.01381 3.01381 -3.01381 length : 5.22008 -angle between vectors (1,2) =109.47122 -angle between vectors (1,3) =109.47122 -angle between vectors (2,3) =109.47122 - -dbg: reciprocal lattice vectors : -vector 1 : -0.00000 0.52120 0.52120 length : 0.73709 -vector 2 : 0.52120 -0.00000 0.52120 length : 0.73709 -vector 3 : 0.52120 0.52120 -0.00000 length : 0.73709 -angle between vectors (1,2) = 60.00000 -angle between vectors (1,3) = 60.00000 -angle between vectors (2,3) = 60.00000 - - - Point group of the Bravais lattice has 48 operations - - DBG: symor,zorth,oldfleur : T F F - DBG: optype : 1 -2 -2 3 3 -2 -2 3 2 -4 3 -4 -1 2 2 -3 -3 2 2 -2 -3 4 4 -3 -3 4 2 -3 -2 4 3 -2 -4 2 -4 3 3 -4 -4 3 -2 2 4 -3 -3 2 4 -2 - DBG: invsym,invs,zrfs,invs2 : T T F F - DBG: (before reorder) invsop,zrfsop,invs2op : 13 7 46 - - Space group information: - ------------------------ - 48 operations - space group is symmorphic - has inversion symmetry - - - Operations: (in International notation) - --------------------------------------- - lattice coordinates (scaled) Cartesian coordinates - - operation 1: 1 (inverse = 1) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 2: 2 (inverse = 2) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 3: 2 (inverse = 3) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 4: 3 (inverse = 5) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 5: 3 (inverse = 4) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 6: 2 (inverse = 6) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 7: 2 (inverse = 7) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 8: 3 (inverse = 31) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - - operation 9: 2 (inverse = 9) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 10: 4 (inverse = 33) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - - operation 11: 3 (inverse = 37) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - _ - operation 12: 4 (inverse = 39) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - _ - operation 13: 1 (inverse = 13) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 14: 2 (inverse = 14) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - - operation 15: 2 (inverse = 15) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 16: 3 (inverse = 17) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - _ - operation 17: 3 (inverse = 16) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 18: 2 (inverse = 18) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 19: 2 (inverse = 19) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 20: 2 (inverse = 20) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 21: 3 (inverse = 25) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 22: 4 (inverse = 43) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - - operation 23: 4 (inverse = 26) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 24: 3 (inverse = 44) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - _ - operation 25: 3 (inverse = 21) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 26: 4 (inverse = 23) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - - operation 27: 2 (inverse = 27) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 28: 3 (inverse = 45) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - _ - operation 29: 2 (inverse = 29) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 30: 4 (inverse = 47) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - - operation 31: 3 (inverse = 8) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 32: 2 (inverse = 32) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - _ - operation 33: 4 (inverse = 10) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 34: 2 (inverse = 34) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - _ - operation 35: 4 (inverse = 38) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 36: 3 (inverse = 40) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - - operation 37: 3 (inverse = 11) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 38: 4 (inverse = 35) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - _ - operation 39: 4 (inverse = 12) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 40: 3 (inverse = 36) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - _ - operation 41: 2 (inverse = 41) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - - operation 42: 2 (inverse = 42) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 43: 4 (inverse = 22) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - _ - operation 44: 3 (inverse = 24) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - _ - operation 45: 3 (inverse = 28) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 46: 2 (inverse = 46) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - - operation 47: 4 (inverse = 30) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 48: 2 (inverse = 48) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - - Multiplcation table: {R_j|t_j}{R_i|t_i} - operation j= 1 : 1 2 3 4 5 6 7 8 9 10 11 12 - 13 14 15 16 17 18 19 20 21 22 23 24 - 25 26 27 28 29 30 31 32 33 34 35 36 - 37 38 39 40 41 42 43 44 45 46 47 48 - operation j= 2 : 2 1 5 6 3 4 31 32 33 34 35 36 - 14 13 17 18 15 16 20 19 23 24 21 22 - 43 44 45 46 47 48 7 8 9 10 11 12 - 39 40 37 38 42 41 25 26 27 28 29 30 - operation j= 3 : 3 4 1 2 6 5 37 38 39 40 41 42 - 18 17 16 15 14 13 44 43 47 48 45 46 - 26 25 29 30 27 28 33 34 31 32 36 35 - 7 8 9 10 11 12 20 19 23 24 21 22 - operation j= 4 : 4 3 6 5 1 2 33 34 31 32 36 35 - 17 18 14 13 16 15 43 44 45 46 47 48 - 20 19 23 24 21 22 37 38 39 40 41 42 - 9 10 7 8 12 11 26 25 29 30 27 28 - operation j= 5 : 5 6 2 1 4 3 39 40 37 38 42 41 - 16 15 18 17 13 14 26 25 29 30 27 28 - 44 43 47 48 45 46 9 10 7 8 12 11 - 31 32 33 34 35 36 19 20 21 22 23 24 - operation j= 6 : 6 5 4 3 2 1 9 10 7 8 12 11 - 15 16 13 14 18 17 25 26 27 28 29 30 - 19 20 21 22 23 24 39 40 37 38 42 41 - 33 34 31 32 36 35 44 43 47 48 45 46 - operation j= 7 : 7 8 11 12 10 9 1 2 6 5 3 4 - 46 45 48 47 43 44 24 23 22 21 20 19 - 30 29 28 27 26 25 32 31 36 35 34 33 - 41 42 40 39 37 38 17 18 14 13 16 15 - operation j= 8 : 8 7 10 9 11 12 32 31 36 35 34 33 - 45 46 43 44 48 47 23 24 20 19 22 21 - 17 18 14 13 16 15 1 2 6 5 3 4 - 40 39 41 42 38 37 30 29 28 27 26 25 - operation j= 9 : 9 10 12 11 8 7 6 5 1 2 4 3 - 48 47 46 45 44 43 30 29 28 27 26 25 - 24 23 22 21 20 19 40 39 41 42 38 37 - 36 35 32 31 33 34 18 17 16 15 14 13 - operation j=10 : 10 9 8 7 12 11 40 39 41 42 38 37 - 47 48 44 43 46 45 29 30 26 25 28 27 - 18 17 16 15 14 13 6 5 1 2 4 3 - 32 31 36 35 34 33 24 23 22 21 20 19 - operation j=11 : 11 12 7 8 9 10 41 42 40 39 37 38 - 44 43 47 48 45 46 18 17 16 15 14 13 - 29 30 26 25 28 27 36 35 32 31 33 34 - 1 2 6 5 3 4 23 24 20 19 22 21 - operation j=12 : 12 11 9 10 7 8 36 35 32 31 33 34 - 43 44 45 46 47 48 17 18 14 13 16 15 - 23 24 20 19 22 21 41 42 40 39 37 38 - 6 5 1 2 4 3 29 30 26 25 28 27 - operation j=13 : 13 14 18 17 16 15 46 45 48 47 44 43 - 1 2 6 5 4 3 41 42 40 39 38 37 - 36 35 32 31 34 33 28 27 30 29 26 25 - 24 23 22 21 19 20 12 11 8 7 10 9 - operation j=14 : 14 13 16 15 18 17 28 27 30 29 26 25 - 2 1 4 3 6 5 42 41 38 37 40 39 - 12 11 8 7 10 9 46 45 48 47 44 43 - 22 21 24 23 20 19 36 35 32 31 34 33 - operation j=15 : 15 16 17 18 14 13 48 47 46 45 43 44 - 6 5 1 2 3 4 36 35 32 31 34 33 - 41 42 40 39 38 37 22 21 24 23 20 19 - 30 29 28 27 25 26 11 12 10 9 8 7 - operation j=16 : 16 15 14 13 17 18 22 21 24 23 20 19 - 5 6 3 4 1 2 35 36 34 33 32 31 - 11 12 10 9 8 7 48 47 46 45 43 44 - 28 27 30 29 26 25 41 42 40 39 38 37 - operation j=17 : 17 18 15 16 13 14 30 29 28 27 25 26 - 4 3 2 1 5 6 12 11 8 7 10 9 - 42 41 38 37 40 39 24 23 22 21 19 20 - 48 47 46 45 43 44 35 36 34 33 32 31 - operation j=18 : 18 17 13 14 15 16 24 23 22 21 19 20 - 3 4 5 6 2 1 11 12 10 9 8 7 - 35 36 34 33 32 31 30 29 28 27 25 26 - 46 45 48 47 44 43 42 41 38 37 40 39 - operation j=19 : 19 20 24 23 22 21 44 43 47 48 46 45 - 41 42 40 39 38 37 1 2 6 5 4 3 - 32 31 36 35 33 34 26 25 29 30 28 27 - 18 17 16 15 13 14 8 7 12 11 9 10 - operation j=20 : 20 19 22 21 24 23 26 25 29 30 28 27 - 42 41 38 37 40 39 2 1 4 3 6 5 - 8 7 12 11 9 10 44 43 47 48 46 45 - 16 15 18 17 14 13 32 31 36 35 33 34 - operation j=21 : 21 22 23 24 20 19 47 48 44 43 45 46 - 40 39 41 42 37 38 32 31 36 35 33 34 - 1 2 6 5 4 3 16 15 18 17 14 13 - 29 30 26 25 27 28 7 8 9 10 12 11 - operation j=22 : 22 21 20 19 23 24 16 15 18 17 14 13 - 39 40 37 38 41 42 31 32 33 34 36 35 - 7 8 9 10 12 11 47 48 44 43 45 46 - 26 25 29 30 28 27 1 2 6 5 4 3 - operation j=23 : 23 24 21 22 19 20 29 30 26 25 27 28 - 38 37 42 41 39 40 8 7 12 11 9 10 - 2 1 4 3 6 5 18 17 16 15 13 14 - 47 48 44 43 45 46 31 32 33 34 36 35 - operation j=24 : 24 23 19 20 21 22 18 17 16 15 13 14 - 37 38 39 40 42 41 7 8 9 10 12 11 - 31 32 33 34 36 35 29 30 26 25 27 28 - 44 43 47 48 46 45 2 1 4 3 6 5 - operation j=25 : 25 26 30 29 28 27 43 44 45 46 48 47 - 36 35 32 31 34 33 6 5 1 2 3 4 - 40 39 41 42 37 38 20 19 23 24 22 21 - 17 18 14 13 15 16 10 9 11 12 7 8 - operation j=26 : 26 25 28 27 30 29 20 19 23 24 22 21 - 35 36 34 33 32 31 5 6 3 4 1 2 - 10 9 11 12 7 8 43 44 45 46 48 47 - 14 13 17 18 16 15 40 39 41 42 37 38 - operation j=27 : 27 28 29 30 26 25 45 46 43 44 47 48 - 32 31 36 35 33 34 40 39 41 42 37 38 - 6 5 1 2 3 4 14 13 17 18 16 15 - 23 24 20 19 21 22 9 10 7 8 11 12 - operation j=28 : 28 27 26 25 29 30 14 13 17 18 16 15 - 31 32 33 34 36 35 39 40 37 38 41 42 - 9 10 7 8 11 12 45 46 43 44 47 48 - 20 19 23 24 22 21 6 5 1 2 3 4 - operation j=29 : 29 30 27 28 25 26 23 24 20 19 21 22 - 34 33 35 36 31 32 10 9 11 12 7 8 - 5 6 3 4 1 2 17 18 14 13 15 16 - 45 46 43 44 47 48 39 40 37 38 41 42 - operation j=30 : 30 29 25 26 27 28 17 18 14 13 15 16 - 33 34 31 32 35 36 9 10 7 8 11 12 - 39 40 37 38 41 42 23 24 20 19 21 22 - 43 44 45 46 48 47 5 6 3 4 1 2 - operation j=31 : 31 32 35 36 34 33 2 1 4 3 5 6 - 28 27 30 29 25 26 22 21 24 23 19 20 - 48 47 46 45 44 43 8 7 12 11 10 9 - 42 41 38 37 39 40 15 16 13 14 18 17 - operation j=32 : 32 31 34 33 35 36 8 7 12 11 10 9 - 27 28 25 26 30 29 21 22 19 20 24 23 - 15 16 13 14 18 17 2 1 4 3 5 6 - 38 37 42 41 40 39 48 47 46 45 44 43 - operation j=33 : 33 34 36 35 32 31 4 3 2 1 6 5 - 30 29 28 27 26 25 48 47 46 45 44 43 - 22 21 24 23 19 20 38 37 42 41 40 39 - 12 11 8 7 9 10 16 15 18 17 13 14 - operation j=34 : 34 33 32 31 36 35 38 37 42 41 40 39 - 29 30 26 25 28 27 47 48 44 43 46 45 - 16 15 18 17 13 14 4 3 2 1 6 5 - 8 7 12 11 10 9 22 21 24 23 19 20 - operation j=35 : 35 36 31 32 33 34 42 41 38 37 39 40 - 26 25 29 30 27 28 16 15 18 17 13 14 - 47 48 44 43 46 45 12 11 8 7 9 10 - 2 1 4 3 5 6 21 22 19 20 24 23 - operation j=36 : 36 35 33 34 31 32 12 11 8 7 9 10 - 25 26 27 28 29 30 15 16 13 14 18 17 - 21 22 19 20 24 23 42 41 38 37 39 40 - 4 3 2 1 6 5 47 48 44 43 46 45 - operation j=37 : 37 38 41 42 40 39 3 4 5 6 1 2 - 24 23 22 21 20 19 46 45 48 47 43 44 - 28 27 30 29 25 26 34 33 35 36 32 31 - 11 12 10 9 7 8 14 13 17 18 15 16 - operation j=38 : 38 37 40 39 41 42 34 33 35 36 32 31 - 23 24 20 19 22 21 45 46 43 44 48 47 - 14 13 17 18 15 16 3 4 5 6 1 2 - 10 9 11 12 8 7 28 27 30 29 25 26 - operation j=39 : 39 40 42 41 38 37 5 6 3 4 2 1 - 22 21 24 23 19 20 28 27 30 29 25 26 - 46 45 48 47 43 44 10 9 11 12 8 7 - 35 36 34 33 31 32 13 14 15 16 17 18 - operation j=40 : 40 39 38 37 42 41 10 9 11 12 8 7 - 21 22 19 20 24 23 27 28 25 26 30 29 - 13 14 15 16 17 18 5 6 3 4 2 1 - 34 33 35 36 32 31 46 45 48 47 43 44 - operation j=41 : 41 42 37 38 39 40 11 12 10 9 7 8 - 19 20 21 22 23 24 13 14 15 16 17 18 - 27 28 25 26 30 29 35 36 34 33 31 32 - 3 4 5 6 1 2 45 46 43 44 48 47 - operation j=42 : 42 41 39 40 37 38 35 36 34 33 31 32 - 20 19 23 24 21 22 14 13 17 18 15 16 - 45 46 43 44 48 47 11 12 10 9 7 8 - 5 6 3 4 2 1 27 28 25 26 30 29 - operation j=43 : 43 44 48 47 46 45 25 26 27 28 30 29 - 12 11 8 7 10 9 4 3 2 1 5 6 - 38 37 42 41 39 40 19 20 21 22 24 23 - 15 16 13 14 17 18 34 33 35 36 31 32 - operation j=44 : 44 43 46 45 48 47 19 20 21 22 24 23 - 11 12 10 9 8 7 3 4 5 6 2 1 - 34 33 35 36 31 32 25 26 27 28 30 29 - 13 14 15 16 18 17 38 37 42 41 39 40 - operation j=45 : 45 46 47 48 44 43 27 28 25 26 29 30 - 8 7 12 11 9 10 38 37 42 41 39 40 - 4 3 2 1 5 6 13 14 15 16 18 17 - 21 22 19 20 23 24 33 34 31 32 35 36 - operation j=46 : 46 45 44 43 47 48 13 14 15 16 18 17 - 7 8 9 10 12 11 37 38 39 40 42 41 - 33 34 31 32 35 36 27 28 25 26 29 30 - 19 20 21 22 24 23 4 3 2 1 5 6 - operation j=47 : 47 48 45 46 43 44 21 22 19 20 23 24 - 10 9 11 12 7 8 34 33 35 36 31 32 - 3 4 5 6 2 1 15 16 13 14 17 18 - 27 28 25 26 29 30 37 38 39 40 42 41 - operation j=48 : 48 47 43 44 45 46 15 16 13 14 17 18 - 9 10 7 8 11 12 33 34 31 32 35 36 - 37 38 39 40 42 41 21 22 19 20 23 24 - 25 26 27 28 30 29 3 4 5 6 2 1 - - - Space group can be generated using 5 generators: 13 4 9 34 2 - - generators (in lattice coordinates): - -&gen 5 - - -1 0 0 0.00000 - 0 -1 0 0.00000 - 0 0 -1 0.00000 - - 0 -1 0 0.00000 - 1 -1 0 0.00000 - 0 -1 1 0.00000 - - 0 1 -1 0.00000 - 1 0 -1 0.00000 - 0 0 -1 0.00000 - - 0 -1 1 0.00000 - 0 -1 0 0.00000 - 1 -1 0 0.00000 - - -1 0 0 0.00000 - -1 1 0 0.00000 - -1 0 1 0.00000 - -/ ! end generators - - - - Atomic positions: - ----------------- - atom types = 1 - total = 1 - - lattice coordinates (scaled) Cartesian coordinates atom - - atom type 1: atomic identification number = 74.0 representative = 1 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 - -atoms% 1 atoms 1 - Z( 1)= 74 atoms 1 - 0.000000 0.000000 0.000000 1 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx - W 74 10 841 2.544787 0.015844 -k_max = 3.92960 -G_max =11.78881 - - =============================================== - === modifying atomic input for &(all)atom === - =============================================== - -for atom 1 ( W) changed rmt to 2.100000 -for atom 1 ( W) changed jri to 981 -for atom 1 ( W) changed lmax to 12 -for atom 1 ( W) changed lnonsph to 6 -for atom 1 ( W) set econfig to [Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4 - corestates = 16 with 60.0 electrons - valence st.= 5 with 14.0 electrons -nlod = 2 llod = 1 : 5s5p - nlo( 1) = 2 llo = 0 1 - lonqn = 5 5 -line: 13>&comp -line: 14>gmax=15.0 gmaxxc=12.5 kmax=5.0 / - ---------- - core : 1 -1 2.0 - core : 2 -1 2.0 - core : 2 1 2.0 - core : 2 -2 4.0 - core : 3 -1 2.0 - core : 3 1 2.0 - core : 3 -2 4.0 - core : 3 2 4.0 - core : 3 -3 6.0 - core : 4 -1 2.0 - core : 4 1 2.0 - core : 4 -2 4.0 - core : 4 2 4.0 - core : 4 -3 6.0 - core : 4 3 6.0 - core : 4 -4 8.0 - valence : 5 -1 2.0 5s - valence : 5 1 2.0 5p - valence : 5 -2 4.0 5p - valence : 6 -1 2.0 6s - valence : 5 2 2.0 5d - valence : 5 -3 2.0 5d - ---------- -Valence Electrons = 14 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx - W 74 10 841 2.544787 0.015844 -k_max = 3.92960 -G_max =11.78881 -line: 15>&kpt -line: 16>div1=3 div2=3 div3=3 tkb=0.0005 / - 5.22007561671395 5.22007561671395 5.22007561671395 - -0.333333333333333 -0.333333333333333 -0.333333333333333 - body centered cubic - values accepted unchanged - 3 3 3 nmop(i),i=1,3 - orientation of boundary faces - 1 -1 -0.5740361 ifac,iside,orient for xvec - 2 -1 -0.0454288 ifac,iside,orient for xvec - 3 -1 -0.0256305 ifac,iside,orient for xvec - 4 -1 -0.0469244 ifac,iside,orient for xvec -Bravais lattice vectors - -3.013812 3.013812 3.013812 - 3.013812 -3.013812 3.013812 - 3.013812 3.013812 -3.013812 -reciprocal lattice vectors - -0.000000 1.042398 1.042398 - 1.042398 -0.000000 1.042398 - 1.042398 1.042398 -0.000000 - 3 3 3 Monkhorst-Pack-parameters - 0 nreg; k-points in irreducible wedge of BZ - Monkhorst-Pack-fractions - 0 nbound; no k-points on boundary of BZ - 1 idim - -0.3333333 - 0.0000000 - 0.3333333 - 2 idim - -0.3333333 - 0.0000000 - 0.3333333 - 3 idim - -0.3333333 - 0.0000000 - 0.3333333 - -k-point count: 4 - -k-point mesh: 3 3 3 -k-point density: 2.035038 2.035038 2.035038 - diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/shell.out b/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/shell.out deleted file mode 100644 index 91cd3bb77..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/shell.out +++ /dev/null @@ -1,2 +0,0 @@ - Welcome to FLEUR - inpgen (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/struct.xsf b/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/struct.xsf deleted file mode 100644 index 0845c3478..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/struct.xsf +++ /dev/null @@ -1,9 +0,0 @@ - CRYSTAL - PRIMVEC --1.5948407 1.5948407 1.5948407 -1.5948407 -1.5948407 1.5948407 -1.5948407 1.5948407 -1.5948407 - PRIMCOORD - 1 1 - 74 .0000000 .0000000 .0000000 - diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/FleurInputSchema.xsd b/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/FleurInputSchema.xsd deleted file mode 100644 index 5053d677e..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/FleurInputSchema.xsd +++ /dev/null @@ -1,1037 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/aiida.in b/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/aiida.in deleted file mode 100644 index cc529be07..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/aiida.in +++ /dev/null @@ -1,16 +0,0 @@ -A Fleur input generator calculation with aiida -&input cartesian=F / - -6.0276216515 6.0276216515 6.0276216515 - 6.0276216515 -6.0276216515 6.0276216515 - 6.0276216515 6.0276216515 -6.0276216515 - 1.0000000000 - 1.0000000000 1.0000000000 1.0000000000 - - 1 - 74 0.0000000000 0.0000000000 0.0000000000 -&atom - econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lmax=12 lnonsph=6 lo="5s 5p" rmt=2.1 / -&comp - gmax=15.0 gmaxxc=12.5 kmax=5.0 / -&kpt - div1=3 div2=3 div3=3 tkb=0.0005 / diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/inp.xml b/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/inp.xml deleted file mode 100644 index 69cdfd0dd..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/inp.xml +++ /dev/null @@ -1,319 +0,0 @@ - - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - -0.000000 0.333333 0.333333 - -0.333333 0.333333 0.333333 - 0.000000 0.000000 0.333333 - 0.000000 0.000000 0.000000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - -1 1 0 .0000000000 - -1 0 1 .0000000000 - - - 1 -1 0 .0000000000 - 0 -1 0 .0000000000 - 0 -1 1 .0000000000 - - - 0 -1 0 .0000000000 - 1 -1 0 .0000000000 - 0 -1 1 .0000000000 - - - -1 1 0 .0000000000 - -1 0 0 .0000000000 - -1 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - 1 0 -1 .0000000000 - 0 1 -1 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 -1 .0000000000 - 0 1 -1 .0000000000 - 1 0 -1 .0000000000 - - - 0 1 -1 .0000000000 - 1 0 -1 .0000000000 - 0 0 -1 .0000000000 - - - 0 1 -1 .0000000000 - 0 0 -1 .0000000000 - 1 0 -1 .0000000000 - - - 1 0 -1 .0000000000 - 0 0 -1 .0000000000 - 0 1 -1 .0000000000 - - - 0 0 -1 .0000000000 - 1 0 -1 .0000000000 - 0 1 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 1 -1 0 .0000000000 - 1 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 -1 0 .0000000000 - 1 0 0 .0000000000 - 1 0 -1 .0000000000 - - - 0 1 0 .0000000000 - -1 1 0 .0000000000 - 0 1 -1 .0000000000 - - - -1 1 0 .0000000000 - 0 1 0 .0000000000 - 0 1 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 1 0 0 .0000000000 - 1 0 -1 .0000000000 - 1 -1 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 -1 0 .0000000000 - 1 0 -1 .0000000000 - 1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 1 -1 .0000000000 - -1 1 0 .0000000000 - - - -1 1 0 .0000000000 - 0 1 -1 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 0 -1 .0000000000 - 1 0 0 .0000000000 - 1 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 1 0 -1 .0000000000 - 1 -1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 1 -1 .0000000000 - 0 1 0 .0000000000 - -1 1 0 .0000000000 - - - 0 1 -1 .0000000000 - -1 1 0 .0000000000 - 0 1 0 .0000000000 - - - -1 0 1 .0000000000 - -1 1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 1 .0000000000 - 1 -1 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 -1 1 .0000000000 - 0 -1 0 .0000000000 - 1 -1 0 .0000000000 - - - -1 0 1 .0000000000 - -1 0 0 .0000000000 - -1 1 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 1 -1 0 .0000000000 - 0 -1 1 .0000000000 - 0 -1 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 -1 1 .0000000000 - 1 -1 0 .0000000000 - - - -1 1 0 .0000000000 - -1 0 1 .0000000000 - -1 0 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - -1 0 1 .0000000000 - -1 1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 0 1 .0000000000 - 0 -1 1 .0000000000 - - - -1 0 1 .0000000000 - 0 0 1 .0000000000 - 0 -1 1 .0000000000 - - - 0 0 1 .0000000000 - 0 -1 1 .0000000000 - -1 0 1 .0000000000 - - - -1 0 1 .0000000000 - 0 -1 1 .0000000000 - 0 0 1 .0000000000 - - - 0 -1 1 .0000000000 - 0 0 1 .0000000000 - -1 0 1 .0000000000 - - - 0 -1 1 .0000000000 - -1 0 1 .0000000000 - 0 0 1 .0000000000 - - - - - -6.027621651500000 6.027621651500000 6.027621651500000 - 6.027621651500000 -6.027621651500000 6.027621651500000 - 6.027621651500000 6.027621651500000 -6.027621651500000 - - - - - - - - - - - - [Kr] (4d3/2) (4d5/2) (4f5/2) (4f7/2) - (5s1/2) (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/out b/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/out deleted file mode 100644 index abfeae01e..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/out +++ /dev/null @@ -1,687 +0,0 @@ -line: 1>A Fleur input generator calculation with aiida -line: 2>&input cartesian=F / -line: 3>-6.0276216515 6.0276216515 6.0276216515 -line: 4>6.0276216515 -6.0276216515 6.0276216515 -line: 5>6.0276216515 6.0276216515 -6.0276216515 -line: 6>1.0000000000 -line: 7>1.0000000000 1.0000000000 1.0000000000 -line: 8> -line: 9>1 -line: 10>74 0.0000000000 0.0000000000 0.0000000000 -line: 11>&atom -line: 12>econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lm - - A Fleur input generator calculation with aiida - - film= F cartesian= F - checkinp= F symor= F - -a1 = -6.02762 6.02762 6.02762 -a2 = 6.02762 -6.02762 6.02762 -a3 = 6.02762 6.02762 -6.02762 - -dvac= -6.02762 aa = 1.00000 -scale = 1.00000 1.00000 1.00000 - -natin= 1 Z = 74 - positions: - 0.00000 0.00000 0.00000 - - generators: 0 (excluding identity) - - - Lattice information: - -------------------- - - overall lattice constant a0 = 1.000000 bohr - - real-space primitive lattice vectors in units of a_{x,y,z} - a_1: -6.027622 6.027622 6.027622 - a_2: 6.027622 -6.027622 6.027622 - a_3: 6.027622 6.027622 -6.027622 - - lattice constants a_x, a_y, a_z = 1.000000 1.000000 1.000000 - volume of unit cell (a.u.^3) = 875.987571 - -dbg: lattice matrices - 875.987570549852 -dbg: as : - -6.027622 6.027622 6.027622 - 6.027622 -6.027622 6.027622 - 6.027622 6.027622 -6.027622 -dbg: bs : - -0.000000 0.082951 0.082951 - 0.082951 -0.000000 0.082951 - 0.082951 0.082951 -0.000000 -dbg: amat : - -6.027622 6.027622 6.027622 - 6.027622 -6.027622 6.027622 - 6.027622 6.027622 -6.027622 -dbg: bmat : - -0.000000 0.260600 0.260600 - 0.260600 -0.000000 0.260600 - 0.260600 0.260600 -0.000000 -dbg: amatinv : - -0.000000 0.082951 0.082951 - 0.082951 -0.000000 0.082951 - 0.082951 0.082951 -0.000000 -dbg: aamat : - 108.996668 -36.332223 -36.332223 - -36.332223 108.996668 -36.332223 - -36.332223 -36.332223 108.996668 -dbg: bbmat : - 0.135824 0.067912 0.067912 - 0.067912 0.135824 0.067912 - 0.067912 0.067912 0.135824 - -dbg: lattice vectors : -vector 1 : -6.02762 6.02762 6.02762 length : 10.44015 -vector 2 : 6.02762 -6.02762 6.02762 length : 10.44015 -vector 3 : 6.02762 6.02762 -6.02762 length : 10.44015 -angle between vectors (1,2) =109.47122 -angle between vectors (1,3) =109.47122 -angle between vectors (2,3) =109.47122 - -dbg: reciprocal lattice vectors : -vector 1 : -0.00000 0.26060 0.26060 length : 0.36854 -vector 2 : 0.26060 -0.00000 0.26060 length : 0.36854 -vector 3 : 0.26060 0.26060 -0.00000 length : 0.36854 -angle between vectors (1,2) = 60.00000 -angle between vectors (1,3) = 60.00000 -angle between vectors (2,3) = 60.00000 - - - Point group of the Bravais lattice has 48 operations - - DBG: symor,zorth,oldfleur : T F F - DBG: optype : 1 -2 -2 3 3 -2 -2 3 2 -4 3 -4 -1 2 2 -3 -3 2 2 -2 -3 4 4 -3 -3 4 2 -3 -2 4 3 -2 -4 2 -4 3 3 -4 -4 3 -2 2 4 -3 -3 2 4 -2 - DBG: invsym,invs,zrfs,invs2 : T T F F - DBG: (before reorder) invsop,zrfsop,invs2op : 13 7 46 - - Space group information: - ------------------------ - 48 operations - space group is symmorphic - has inversion symmetry - - - Operations: (in International notation) - --------------------------------------- - lattice coordinates (scaled) Cartesian coordinates - - operation 1: 1 (inverse = 1) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 2: 2 (inverse = 2) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - _ - operation 3: 2 (inverse = 3) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 4: 3 (inverse = 5) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 5: 3 (inverse = 4) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - _ - operation 6: 2 (inverse = 6) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 7: 2 (inverse = 7) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - - operation 8: 3 (inverse = 31) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 9: 2 (inverse = 9) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 10: 4 (inverse = 33) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 11: 3 (inverse = 37) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - _ - operation 12: 4 (inverse = 39) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - _ - operation 13: 1 (inverse = 13) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - - operation 14: 2 (inverse = 14) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 15: 2 (inverse = 15) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - _ - operation 16: 3 (inverse = 17) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 17: 3 (inverse = 16) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 18: 2 (inverse = 18) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 19: 2 (inverse = 19) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - _ - operation 20: 2 (inverse = 20) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 21: 3 (inverse = 25) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - - operation 22: 4 (inverse = 43) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - - operation 23: 4 (inverse = 26) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 24: 3 (inverse = 44) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 25: 3 (inverse = 21) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - - operation 26: 4 (inverse = 23) - ( 1 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 27: 2 (inverse = 27) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - _ - operation 28: 3 (inverse = 45) - ( 1 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 29: 2 (inverse = 29) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - - operation 30: 4 (inverse = 47) - ( 0 1 -1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 31: 3 (inverse = 8) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - _ - operation 32: 2 (inverse = 32) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 33: 4 (inverse = 10) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - - operation 34: 2 (inverse = 34) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 35: 4 (inverse = 38) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - - operation 36: 3 (inverse = 40) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 37: 3 (inverse = 11) - ( 1 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - _ - operation 38: 4 (inverse = 35) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 1 -1 0 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 39: 4 (inverse = 12) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - - operation 40: 3 (inverse = 36) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - _ - operation 41: 2 (inverse = 41) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 42: 2 (inverse = 42) - ( -1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 1 0 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - - operation 43: 4 (inverse = 22) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - _ - operation 44: 3 (inverse = 24) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - _ - operation 45: 3 (inverse = 28) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - - operation 46: 2 (inverse = 46) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 47: 4 (inverse = 30) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - _ - operation 48: 2 (inverse = 48) - ( 0 -1 1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 0.000 ) - ( -1 0 1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 0.000 ) - - Multiplcation table: {R_j|t_j}{R_i|t_i} - operation j= 1 : 1 2 3 4 5 6 7 8 9 10 11 12 - 13 14 15 16 17 18 19 20 21 22 23 24 - 25 26 27 28 29 30 31 32 33 34 35 36 - 37 38 39 40 41 42 43 44 45 46 47 48 - operation j= 2 : 2 1 5 6 3 4 31 32 33 34 35 36 - 14 13 17 18 15 16 20 19 23 24 21 22 - 43 44 45 46 47 48 7 8 9 10 11 12 - 39 40 37 38 42 41 25 26 27 28 29 30 - operation j= 3 : 3 4 1 2 6 5 37 38 39 40 41 42 - 18 17 16 15 14 13 44 43 47 48 45 46 - 26 25 29 30 27 28 33 34 31 32 36 35 - 7 8 9 10 11 12 20 19 23 24 21 22 - operation j= 4 : 4 3 6 5 1 2 33 34 31 32 36 35 - 17 18 14 13 16 15 43 44 45 46 47 48 - 20 19 23 24 21 22 37 38 39 40 41 42 - 9 10 7 8 12 11 26 25 29 30 27 28 - operation j= 5 : 5 6 2 1 4 3 39 40 37 38 42 41 - 16 15 18 17 13 14 26 25 29 30 27 28 - 44 43 47 48 45 46 9 10 7 8 12 11 - 31 32 33 34 35 36 19 20 21 22 23 24 - operation j= 6 : 6 5 4 3 2 1 9 10 7 8 12 11 - 15 16 13 14 18 17 25 26 27 28 29 30 - 19 20 21 22 23 24 39 40 37 38 42 41 - 33 34 31 32 36 35 44 43 47 48 45 46 - operation j= 7 : 7 8 11 12 10 9 1 2 6 5 3 4 - 46 45 48 47 43 44 24 23 22 21 20 19 - 30 29 28 27 26 25 32 31 36 35 34 33 - 41 42 40 39 37 38 17 18 14 13 16 15 - operation j= 8 : 8 7 10 9 11 12 32 31 36 35 34 33 - 45 46 43 44 48 47 23 24 20 19 22 21 - 17 18 14 13 16 15 1 2 6 5 3 4 - 40 39 41 42 38 37 30 29 28 27 26 25 - operation j= 9 : 9 10 12 11 8 7 6 5 1 2 4 3 - 48 47 46 45 44 43 30 29 28 27 26 25 - 24 23 22 21 20 19 40 39 41 42 38 37 - 36 35 32 31 33 34 18 17 16 15 14 13 - operation j=10 : 10 9 8 7 12 11 40 39 41 42 38 37 - 47 48 44 43 46 45 29 30 26 25 28 27 - 18 17 16 15 14 13 6 5 1 2 4 3 - 32 31 36 35 34 33 24 23 22 21 20 19 - operation j=11 : 11 12 7 8 9 10 41 42 40 39 37 38 - 44 43 47 48 45 46 18 17 16 15 14 13 - 29 30 26 25 28 27 36 35 32 31 33 34 - 1 2 6 5 3 4 23 24 20 19 22 21 - operation j=12 : 12 11 9 10 7 8 36 35 32 31 33 34 - 43 44 45 46 47 48 17 18 14 13 16 15 - 23 24 20 19 22 21 41 42 40 39 37 38 - 6 5 1 2 4 3 29 30 26 25 28 27 - operation j=13 : 13 14 18 17 16 15 46 45 48 47 44 43 - 1 2 6 5 4 3 41 42 40 39 38 37 - 36 35 32 31 34 33 28 27 30 29 26 25 - 24 23 22 21 19 20 12 11 8 7 10 9 - operation j=14 : 14 13 16 15 18 17 28 27 30 29 26 25 - 2 1 4 3 6 5 42 41 38 37 40 39 - 12 11 8 7 10 9 46 45 48 47 44 43 - 22 21 24 23 20 19 36 35 32 31 34 33 - operation j=15 : 15 16 17 18 14 13 48 47 46 45 43 44 - 6 5 1 2 3 4 36 35 32 31 34 33 - 41 42 40 39 38 37 22 21 24 23 20 19 - 30 29 28 27 25 26 11 12 10 9 8 7 - operation j=16 : 16 15 14 13 17 18 22 21 24 23 20 19 - 5 6 3 4 1 2 35 36 34 33 32 31 - 11 12 10 9 8 7 48 47 46 45 43 44 - 28 27 30 29 26 25 41 42 40 39 38 37 - operation j=17 : 17 18 15 16 13 14 30 29 28 27 25 26 - 4 3 2 1 5 6 12 11 8 7 10 9 - 42 41 38 37 40 39 24 23 22 21 19 20 - 48 47 46 45 43 44 35 36 34 33 32 31 - operation j=18 : 18 17 13 14 15 16 24 23 22 21 19 20 - 3 4 5 6 2 1 11 12 10 9 8 7 - 35 36 34 33 32 31 30 29 28 27 25 26 - 46 45 48 47 44 43 42 41 38 37 40 39 - operation j=19 : 19 20 24 23 22 21 44 43 47 48 46 45 - 41 42 40 39 38 37 1 2 6 5 4 3 - 32 31 36 35 33 34 26 25 29 30 28 27 - 18 17 16 15 13 14 8 7 12 11 9 10 - operation j=20 : 20 19 22 21 24 23 26 25 29 30 28 27 - 42 41 38 37 40 39 2 1 4 3 6 5 - 8 7 12 11 9 10 44 43 47 48 46 45 - 16 15 18 17 14 13 32 31 36 35 33 34 - operation j=21 : 21 22 23 24 20 19 47 48 44 43 45 46 - 40 39 41 42 37 38 32 31 36 35 33 34 - 1 2 6 5 4 3 16 15 18 17 14 13 - 29 30 26 25 27 28 7 8 9 10 12 11 - operation j=22 : 22 21 20 19 23 24 16 15 18 17 14 13 - 39 40 37 38 41 42 31 32 33 34 36 35 - 7 8 9 10 12 11 47 48 44 43 45 46 - 26 25 29 30 28 27 1 2 6 5 4 3 - operation j=23 : 23 24 21 22 19 20 29 30 26 25 27 28 - 38 37 42 41 39 40 8 7 12 11 9 10 - 2 1 4 3 6 5 18 17 16 15 13 14 - 47 48 44 43 45 46 31 32 33 34 36 35 - operation j=24 : 24 23 19 20 21 22 18 17 16 15 13 14 - 37 38 39 40 42 41 7 8 9 10 12 11 - 31 32 33 34 36 35 29 30 26 25 27 28 - 44 43 47 48 46 45 2 1 4 3 6 5 - operation j=25 : 25 26 30 29 28 27 43 44 45 46 48 47 - 36 35 32 31 34 33 6 5 1 2 3 4 - 40 39 41 42 37 38 20 19 23 24 22 21 - 17 18 14 13 15 16 10 9 11 12 7 8 - operation j=26 : 26 25 28 27 30 29 20 19 23 24 22 21 - 35 36 34 33 32 31 5 6 3 4 1 2 - 10 9 11 12 7 8 43 44 45 46 48 47 - 14 13 17 18 16 15 40 39 41 42 37 38 - operation j=27 : 27 28 29 30 26 25 45 46 43 44 47 48 - 32 31 36 35 33 34 40 39 41 42 37 38 - 6 5 1 2 3 4 14 13 17 18 16 15 - 23 24 20 19 21 22 9 10 7 8 11 12 - operation j=28 : 28 27 26 25 29 30 14 13 17 18 16 15 - 31 32 33 34 36 35 39 40 37 38 41 42 - 9 10 7 8 11 12 45 46 43 44 47 48 - 20 19 23 24 22 21 6 5 1 2 3 4 - operation j=29 : 29 30 27 28 25 26 23 24 20 19 21 22 - 34 33 35 36 31 32 10 9 11 12 7 8 - 5 6 3 4 1 2 17 18 14 13 15 16 - 45 46 43 44 47 48 39 40 37 38 41 42 - operation j=30 : 30 29 25 26 27 28 17 18 14 13 15 16 - 33 34 31 32 35 36 9 10 7 8 11 12 - 39 40 37 38 41 42 23 24 20 19 21 22 - 43 44 45 46 48 47 5 6 3 4 1 2 - operation j=31 : 31 32 35 36 34 33 2 1 4 3 5 6 - 28 27 30 29 25 26 22 21 24 23 19 20 - 48 47 46 45 44 43 8 7 12 11 10 9 - 42 41 38 37 39 40 15 16 13 14 18 17 - operation j=32 : 32 31 34 33 35 36 8 7 12 11 10 9 - 27 28 25 26 30 29 21 22 19 20 24 23 - 15 16 13 14 18 17 2 1 4 3 5 6 - 38 37 42 41 40 39 48 47 46 45 44 43 - operation j=33 : 33 34 36 35 32 31 4 3 2 1 6 5 - 30 29 28 27 26 25 48 47 46 45 44 43 - 22 21 24 23 19 20 38 37 42 41 40 39 - 12 11 8 7 9 10 16 15 18 17 13 14 - operation j=34 : 34 33 32 31 36 35 38 37 42 41 40 39 - 29 30 26 25 28 27 47 48 44 43 46 45 - 16 15 18 17 13 14 4 3 2 1 6 5 - 8 7 12 11 10 9 22 21 24 23 19 20 - operation j=35 : 35 36 31 32 33 34 42 41 38 37 39 40 - 26 25 29 30 27 28 16 15 18 17 13 14 - 47 48 44 43 46 45 12 11 8 7 9 10 - 2 1 4 3 5 6 21 22 19 20 24 23 - operation j=36 : 36 35 33 34 31 32 12 11 8 7 9 10 - 25 26 27 28 29 30 15 16 13 14 18 17 - 21 22 19 20 24 23 42 41 38 37 39 40 - 4 3 2 1 6 5 47 48 44 43 46 45 - operation j=37 : 37 38 41 42 40 39 3 4 5 6 1 2 - 24 23 22 21 20 19 46 45 48 47 43 44 - 28 27 30 29 25 26 34 33 35 36 32 31 - 11 12 10 9 7 8 14 13 17 18 15 16 - operation j=38 : 38 37 40 39 41 42 34 33 35 36 32 31 - 23 24 20 19 22 21 45 46 43 44 48 47 - 14 13 17 18 15 16 3 4 5 6 1 2 - 10 9 11 12 8 7 28 27 30 29 25 26 - operation j=39 : 39 40 42 41 38 37 5 6 3 4 2 1 - 22 21 24 23 19 20 28 27 30 29 25 26 - 46 45 48 47 43 44 10 9 11 12 8 7 - 35 36 34 33 31 32 13 14 15 16 17 18 - operation j=40 : 40 39 38 37 42 41 10 9 11 12 8 7 - 21 22 19 20 24 23 27 28 25 26 30 29 - 13 14 15 16 17 18 5 6 3 4 2 1 - 34 33 35 36 32 31 46 45 48 47 43 44 - operation j=41 : 41 42 37 38 39 40 11 12 10 9 7 8 - 19 20 21 22 23 24 13 14 15 16 17 18 - 27 28 25 26 30 29 35 36 34 33 31 32 - 3 4 5 6 1 2 45 46 43 44 48 47 - operation j=42 : 42 41 39 40 37 38 35 36 34 33 31 32 - 20 19 23 24 21 22 14 13 17 18 15 16 - 45 46 43 44 48 47 11 12 10 9 7 8 - 5 6 3 4 2 1 27 28 25 26 30 29 - operation j=43 : 43 44 48 47 46 45 25 26 27 28 30 29 - 12 11 8 7 10 9 4 3 2 1 5 6 - 38 37 42 41 39 40 19 20 21 22 24 23 - 15 16 13 14 17 18 34 33 35 36 31 32 - operation j=44 : 44 43 46 45 48 47 19 20 21 22 24 23 - 11 12 10 9 8 7 3 4 5 6 2 1 - 34 33 35 36 31 32 25 26 27 28 30 29 - 13 14 15 16 18 17 38 37 42 41 39 40 - operation j=45 : 45 46 47 48 44 43 27 28 25 26 29 30 - 8 7 12 11 9 10 38 37 42 41 39 40 - 4 3 2 1 5 6 13 14 15 16 18 17 - 21 22 19 20 23 24 33 34 31 32 35 36 - operation j=46 : 46 45 44 43 47 48 13 14 15 16 18 17 - 7 8 9 10 12 11 37 38 39 40 42 41 - 33 34 31 32 35 36 27 28 25 26 29 30 - 19 20 21 22 24 23 4 3 2 1 5 6 - operation j=47 : 47 48 45 46 43 44 21 22 19 20 23 24 - 10 9 11 12 7 8 34 33 35 36 31 32 - 3 4 5 6 2 1 15 16 13 14 17 18 - 27 28 25 26 29 30 37 38 39 40 42 41 - operation j=48 : 48 47 43 44 45 46 15 16 13 14 17 18 - 9 10 7 8 11 12 33 34 31 32 35 36 - 37 38 39 40 42 41 21 22 19 20 23 24 - 25 26 27 28 30 29 3 4 5 6 2 1 - - - Space group can be generated using 5 generators: 13 4 9 34 2 - - generators (in lattice coordinates): - -&gen 5 - - -1 0 0 0.00000 - 0 -1 0 0.00000 - 0 0 -1 0.00000 - - 0 -1 0 0.00000 - 1 -1 0 0.00000 - 0 -1 1 0.00000 - - 0 1 -1 0.00000 - 1 0 -1 0.00000 - 0 0 -1 0.00000 - - 0 -1 1 0.00000 - 0 -1 0 0.00000 - 1 -1 0 0.00000 - - -1 0 0 0.00000 - -1 1 0 0.00000 - -1 0 1 0.00000 - -/ ! end generators - - - - Atomic positions: - ----------------- - atom types = 1 - total = 1 - - lattice coordinates (scaled) Cartesian coordinates atom - - atom type 1: atomic identification number = 74.0 representative = 1 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 - -atoms% 1 atoms 1 - Z( 1)= 74 atoms 1 - 0.000000 0.000000 0.000000 1 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx - W 74 10 925 2.800000 0.014507 -k_max = 3.57143 -G_max =10.71429 - - =============================================== - === modifying atomic input for &(all)atom === - =============================================== - -for atom 1 ( W) changed rmt to 2.100000 -for atom 1 ( W) changed jri to 981 -for atom 1 ( W) changed lmax to 12 -for atom 1 ( W) changed lnonsph to 6 -for atom 1 ( W) set econfig to [Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4 - corestates = 16 with 60.0 electrons - valence st.= 5 with 14.0 electrons -nlod = 2 llod = 1 : 5s5p - nlo( 1) = 2 llo = 0 1 - lonqn = 5 5 -line: 13>&comp -line: 14>gmax=15.0 gmaxxc=12.5 kmax=5.0 / - ---------- - core : 1 -1 2.0 - core : 2 -1 2.0 - core : 2 1 2.0 - core : 2 -2 4.0 - core : 3 -1 2.0 - core : 3 1 2.0 - core : 3 -2 4.0 - core : 3 2 4.0 - core : 3 -3 6.0 - core : 4 -1 2.0 - core : 4 1 2.0 - core : 4 -2 4.0 - core : 4 2 4.0 - core : 4 -3 6.0 - core : 4 3 6.0 - core : 4 -4 8.0 - valence : 5 -1 2.0 5s - valence : 5 1 2.0 5p - valence : 5 -2 4.0 5p - valence : 6 -1 2.0 6s - valence : 5 2 2.0 5d - valence : 5 -3 2.0 5d - ---------- -Valence Electrons = 14 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx - W 74 10 925 2.800000 0.014507 -k_max = 3.57143 -G_max =10.71429 -line: 15>&kpt -line: 16>div1=3 div2=3 div3=3 tkb=0.0005 / - 10.4401469492002 10.4401469492002 10.4401469492002 - -0.333333333333333 -0.333333333333333 -0.333333333333333 - body centered cubic - values accepted unchanged - 3 3 3 nmop(i),i=1,3 - orientation of boundary faces - 1 -1 -0.2870182 ifac,iside,orient for xvec - 2 -1 -0.0227144 ifac,iside,orient for xvec - 3 -1 -0.0128152 ifac,iside,orient for xvec - 4 -1 -0.0234622 ifac,iside,orient for xvec -Bravais lattice vectors - -6.027622 6.027622 6.027622 - 6.027622 -6.027622 6.027622 - 6.027622 6.027622 -6.027622 -reciprocal lattice vectors - -0.000000 0.521199 0.521199 - 0.521199 -0.000000 0.521199 - 0.521199 0.521199 -0.000000 - 3 3 3 Monkhorst-Pack-parameters - 0 nreg; k-points in irreducible wedge of BZ - Monkhorst-Pack-fractions - 0 nbound; no k-points on boundary of BZ - 1 idim - -0.3333333 - 0.0000000 - 0.3333333 - 2 idim - -0.3333333 - 0.0000000 - 0.3333333 - 3 idim - -0.3333333 - 0.0000000 - 0.3333333 - -k-point count: 4 - -k-point mesh: 3 3 3 -k-point density: 4.070075 4.070075 4.070075 - diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/shell.out b/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/shell.out deleted file mode 100644 index 91cd3bb77..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/shell.out +++ /dev/null @@ -1,2 +0,0 @@ - Welcome to FLEUR - inpgen (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/struct.xsf b/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/struct.xsf deleted file mode 100644 index 2d3445b04..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/struct.xsf +++ /dev/null @@ -1,9 +0,0 @@ - CRYSTAL - PRIMVEC --3.1896800 3.1896800 3.1896800 -3.1896800 -3.1896800 3.1896800 -3.1896800 3.1896800 -3.1896800 - PRIMCOORD - 1 1 - 74 .0000000 .0000000 .0000000 - diff --git a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/aiida.in b/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/aiida.in deleted file mode 100644 index 9c0634c5a..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/aiida.in +++ /dev/null @@ -1,16 +0,0 @@ -A Fleur input generator calculation with aiida -&input cartesian=F / - -3.0138120600 3.0138120600 3.0138120600 - 3.0138120600 -3.0138120600 3.0138120600 - 3.0138120600 3.0138120600 -3.0138120600 - 1.0000000000 - 1.0000000000 1.0000000000 1.0000000000 - - 1 - 74 0.0000000000 0.0000000000 0.0000000000 -&atom - econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lmax=12 lnonsph=6 lo="5s 5p" rmt=2.1 / -&comp - gmax=15.0 gmaxxc=12.5 kmax=5.0 / -&kpt - div1=3 div2=3 div3=3 tkb=0.0005 / diff --git a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/out.error b/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/out.error deleted file mode 100644 index 37dfb6e28..000000000 --- a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/out.error +++ /dev/null @@ -1 +0,0 @@ -_aiidasubmit.sh: line 7: local_exe/inpgen: No such file or directory diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/JUDFT_WARN_ONLY b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/JUDFT_WARN_ONLY similarity index 100% rename from tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/JUDFT_WARN_ONLY rename to tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/JUDFT_WARN_ONLY diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stderr.txt b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stderr.txt rename to tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/_scheduler-stderr.txt diff --git a/tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stdout.txt b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back2_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stdout.txt rename to tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/_scheduler-stdout.txt diff --git a/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/inp.xml b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/inp.xml new file mode 100644 index 000000000..004734eb6 --- /dev/null +++ b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/inp.xml @@ -0,0 +1,635 @@ + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/juDFT_times.json b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/juDFT_times.json new file mode 100644 index 000000000..126155bf5 --- /dev/null +++ b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 19.91574, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.12629, + "mintime" : 0.12629, + "maxtime" : 0.12629, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 2.9764E-02, + "mintime" : 2.9764E-02, + "maxtime" : 2.9764E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 2.3967E-03, + "mintime" : 2.3967E-03, + "maxtime" : 2.3967E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 1.3238E-02, + "mintime" : 1.3238E-02, + "maxtime" : 1.3238E-02, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.2173E-03, + "mintime" : 4.2173E-03, + "maxtime" : 4.2173E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.2157E-03, + "mintime" : 4.2157E-03, + "maxtime" : 4.2157E-03, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 8.6754E-02, + "mintime" : 8.6754E-02, + "maxtime" : 8.6754E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 1.6934E-02, + "mintime" : 1.6934E-02, + "maxtime" : 1.6934E-02, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 1.3471E-03, + "mintime" : 1.3471E-03, + "maxtime" : 1.3471E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.4017E-07, + "mintime" : 5.4017E-07, + "maxtime" : 5.4017E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 8.1772E-05, + "mintime" : 8.1772E-05, + "maxtime" : 8.1772E-05, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 19.69982, + "mintime" : 1.68820, + "maxtime" : 2.00406, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 2.44921, + "mintime" : 0.18064, + "maxtime" : 0.41062, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.22272, + "mintime" : 1.5389E-02, + "maxtime" : 4.8096E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 9.4598E-02, + "mintime" : 6.9034E-03, + "maxtime" : 9.7703E-03, + "ncalls" : 11 + }, + { + "timername" : "loop", + "totaltime" : 0.12801, + "mintime" : 7.2025E-03, + "maxtime" : 3.9197E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.7041E-05, + "mintime" : 2.5900E-06, + "maxtime" : 6.2210E-06, + "ncalls" : 11 + }, + { + "timername" : "MT-spheres", + "totaltime" : 7.9537E-02, + "mintime" : 6.2805E-03, + "maxtime" : 1.2744E-02, + "ncalls" : 11 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.15235, + "mintime" : 2.1143E-03, + "maxtime" : 0.12359, + "ncalls" : 11 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.66876, + "mintime" : 2.0744E-02, + "maxtime" : 0.16002, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.3322E-03, + "mintime" : 2.1132E-04, + "maxtime" : 2.1359E-04, + "ncalls" : 11 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.12161, + "mintime" : 2.8853E-03, + "maxtime" : 6.3489E-02, + "ncalls" : 11 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.1800E-06, + "mintime" : 1.4994E-07, + "maxtime" : 3.7998E-07, + "ncalls" : 11 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.23388, + "mintime" : 3.0086E-03, + "maxtime" : 7.6075E-02, + "ncalls" : 22 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 5.8301E-06, + "mintime" : 3.5018E-07, + "maxtime" : 9.8022E-07, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 1.32415, + "mintime" : 9.7129E-02, + "maxtime" : 0.14315, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 7.4264E-03, + "mintime" : 6.5667E-04, + "maxtime" : 7.4121E-04, + "ncalls" : 11 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.23489, + "mintime" : 1.8227E-02, + "maxtime" : 4.8035E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 3.4252E-02, + "mintime" : 6.7954E-04, + "maxtime" : 1.1840E-03, + "ncalls" : 44 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.5011E-05, + "mintime" : 7.7090E-07, + "maxtime" : 2.5900E-06, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 14.37914, + "mintime" : 1.19024, + "maxtime" : 1.34927, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 14.37913, + "mintime" : 1.19024, + "maxtime" : 1.34927, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 0.65825, + "mintime" : 4.6576E-02, + "maxtime" : 8.0300E-02, + "ncalls" : 11 + }, + { + "timername" : "tlmplm", + "totaltime" : 3.1321E-02, + "mintime" : 1.0770E-03, + "maxtime" : 1.8926E-02, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.21509, + "mintime" : 1.4040E-04, + "maxtime" : 2.9213E-02, + "ncalls" : 660 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 6.68840, + "mintime" : 5.6931E-03, + "maxtime" : 4.6065E-02, + "ncalls" : 660, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 6.2607E-02, + "mintime" : 1.1750E-05, + "maxtime" : 3.3057E-02, + "ncalls" : 660 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.51303, + "mintime" : 1.6589E-04, + "maxtime" : 3.0859E-02, + "ncalls" : 660 + }, + { + "timername" : "MT part", + "totaltime" : 6.04495, + "mintime" : 5.4444E-03, + "maxtime" : 4.5729E-02, + "ncalls" : 660, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 5.3772E-02, + "mintime" : 2.7321E-05, + "maxtime" : 2.9076E-02, + "ncalls" : 660 + }, + { + "timername" : "spherical setup", + "totaltime" : 1.47054, + "mintime" : 9.7193E-04, + "maxtime" : 3.4918E-02, + "ncalls" : 660 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 4.51614, + "mintime" : 4.2455E-03, + "maxtime" : 3.9280E-02, + "ncalls" : 660 + }, + { + "timername" : "LO setup", + "totaltime" : 1.8017E-04, + "mintime" : 2.0000E-07, + "maxtime" : 9.2499E-06, + "ncalls" : 660 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 5.6774E-02, + "mintime" : 2.4341E-05, + "maxtime" : 3.3048E-02, + "ncalls" : 660, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 4.6402E-02, + "mintime" : 1.1471E-05, + "maxtime" : 3.3033E-02, + "ncalls" : 660 + }, + { + "timername" : "t_mat_free", + "totaltime" : 2.9442E-04, + "mintime" : 1.7998E-07, + "maxtime" : 4.6985E-07, + "ncalls" : 1320 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 6.74868, + "mintime" : 5.8655E-03, + "maxtime" : 4.7983E-02, + "ncalls" : 660, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.1409E-03, + "mintime" : 6.7009E-07, + "maxtime" : 1.7100E-05, + "ncalls" : 660 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 3.5251E-04, + "mintime" : 1.2992E-07, + "maxtime" : 6.0000E-07, + "ncalls" : 1980 + }, + { + "timername" : "EV output", + "totaltime" : 3.3266E-02, + "mintime" : 2.3199E-06, + "maxtime" : 2.9045E-02, + "ncalls" : 660, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 3.3020E-02, + "mintime" : 1.9900E-06, + "maxtime" : 2.9044E-02, + "ncalls" : 660 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 6.2617E-03, + "mintime" : 5.4477E-04, + "maxtime" : 5.9774E-04, + "ncalls" : 11 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 2.36952, + "mintime" : 0.19119, + "maxtime" : 0.39257, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 2.13720, + "mintime" : 0.14844, + "maxtime" : 0.37996, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 7.3187E-03, + "mintime" : 5.8984E-04, + "maxtime" : 8.6093E-04, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.15451, + "mintime" : 1.3311E-04, + "maxtime" : 2.5232E-02, + "ncalls" : 660 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 1.2247E-03, + "mintime" : 8.0001E-07, + "maxtime" : 1.0440E-05, + "ncalls" : 660 + }, + { + "timername" : "IO (read)", + "totaltime" : 6.6152E-04, + "mintime" : 5.1013E-07, + "maxtime" : 4.8201E-06, + "ncalls" : 660 + }, + { + "timername" : "abcof", + "totaltime" : 0.46982, + "mintime" : 3.9844E-04, + "maxtime" : 3.3543E-02, + "ncalls" : 660, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 7.2164E-02, + "mintime" : 2.7240E-05, + "maxtime" : 2.5516E-02, + "ncalls" : 1320 + }, + { + "timername" : "fill work array", + "totaltime" : 2.9405E-03, + "mintime" : 3.0899E-06, + "maxtime" : 7.0401E-06, + "ncalls" : 660 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.12741, + "mintime" : 8.6901E-05, + "maxtime" : 2.9210E-02, + "ncalls" : 660 + }, + { + "timername" : "gemm", + "totaltime" : 0.25929, + "mintime" : 2.0409E-04, + "maxtime" : 3.3287E-02, + "ncalls" : 660 + }, + { + "timername" : "local orbitals", + "totaltime" : 1.2696E-04, + "mintime" : 1.5995E-07, + "maxtime" : 7.8999E-07, + "ncalls" : 660 + }, + { + "timername" : "invsym atoms", + "totaltime" : 2.6717E-03, + "mintime" : 3.0200E-06, + "maxtime" : 6.8899E-06, + "ncalls" : 660 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 2.0538E-03, + "mintime" : 2.9400E-06, + "maxtime" : 6.5700E-06, + "ncalls" : 660 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 1.6519E-03, + "mintime" : 2.3299E-06, + "maxtime" : 5.4000E-06, + "ncalls" : 660 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 5.7529E-02, + "mintime" : 7.7301E-05, + "maxtime" : 1.7273E-04, + "ncalls" : 660 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 3.9661E-04, + "mintime" : 4.1001E-07, + "maxtime" : 1.8999E-06, + "ncalls" : 660 + }, + { + "timername" : "pwden", + "totaltime" : 1.41700, + "mintime" : 9.8036E-04, + "maxtime" : 0.11375, + "ncalls" : 660 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.2485E-02, + "mintime" : 1.1116E-03, + "maxtime" : 1.1729E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 1.9464E-02, + "mintime" : 3.6314E-04, + "maxtime" : 2.3549E-03, + "ncalls" : 22 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.21190, + "mintime" : 1.0302E-02, + "maxtime" : 5.5757E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.14591, + "mintime" : 8.6457E-03, + "maxtime" : 5.0788E-02, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 1.9987E-03, + "mintime" : 1.5309E-04, + "maxtime" : 3.9003E-04, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 7.7172E-05, + "mintime" : 6.3600E-06, + "maxtime" : 8.1700E-06, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.49316, + "mintime" : 9.8362E-03, + "maxtime" : 7.5364E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 0.10263, + "mintime" : 2.4413E-03, + "maxtime" : 3.7522E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.5850E-05, + "mintime" : 3.1013E-07, + "maxtime" : 1.1370E-05, + "ncalls" : 11 + }, + { + "timername" : "metric", + "totaltime" : 0.10168, + "mintime" : 2.3844E-03, + "maxtime" : 3.7431E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.30770, + "mintime" : 1.2720E-05, + "maxtime" : 6.4995E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.30740, + "mintime" : 2.3867E-03, + "maxtime" : 6.4966E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 2.3936E-03, + "mintime" : 2.9011E-07, + "maxtime" : 1.3272E-04, + "ncalls" : 55 + }, + { + "timername" : "metric", + "totaltime" : 0.30196, + "mintime" : 1.9988E-03, + "maxtime" : 3.7782E-02, + "ncalls" : 55 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.3150E-03, + "mintime" : 2.3982E-07, + "maxtime" : 5.8961E-05, + "ncalls" : 55 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 8.2801E-02, + "mintime" : 6.4173E-03, + "maxtime" : 1.0528E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 6.2704E-06, + "mintime" : 3.1991E-07, + "maxtime" : 8.8010E-07, + "ncalls" : 11 + }, + { + "timername" : "Density output", + "totaltime" : 8.2700E-02, + "mintime" : 6.4090E-03, + "maxtime" : 1.0514E-02, + "ncalls" : 11 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/out.error b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/out.error new file mode 100644 index 000000000..c29ef06c6 --- /dev/null +++ b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/out.error @@ -0,0 +1,11 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.151 0.033 GB/ 216164 kB diff --git a/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/out.xml b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/out.xml new file mode 100644 index 000000000..d1591def1 --- /dev/null +++ b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/out.xml @@ -0,0 +1,1264 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.437500 0.437500 0.437500 + 0.312500 0.437500 0.437500 + 0.187500 0.437500 0.437500 + 0.062500 0.437500 0.437500 + 0.062500 0.500000 0.500000 + 0.187500 0.562500 0.562500 + 0.312500 0.562500 0.562500 + 0.437500 0.437500 0.562500 + 0.312500 0.312500 0.437500 + 0.187500 0.312500 0.437500 + 0.125000 0.375000 0.437500 + 0.125000 0.437500 0.500000 + 0.187500 0.500000 0.625000 + 0.312500 0.437500 0.687500 + 0.312500 0.437500 0.562500 + 0.250000 0.250000 0.437500 + 0.250000 0.375000 0.437500 + 0.250000 0.437500 0.500000 + 0.250000 0.437500 0.625000 + 0.250000 0.500000 0.687500 + 0.187500 0.437500 0.562500 + 0.375000 0.375000 0.437500 + 0.375000 0.437500 0.500000 + 0.375000 0.437500 0.625000 + 0.250000 0.562500 0.625000 + 0.125000 0.500000 0.562500 + 0.437500 0.500000 0.500000 + 0.375000 0.500000 0.562500 + 0.250000 0.500000 0.562500 + 0.375000 0.375000 0.562500 + 0.250000 0.375000 0.562500 + 0.312500 0.312500 0.562500 + 0.312500 0.312500 0.312500 + 0.187500 0.312500 0.312500 + 0.062500 0.312500 0.312500 + 0.062500 0.375000 0.375000 + 0.187500 0.500000 0.500000 + 0.375000 0.375000 0.687500 + 0.187500 0.187500 0.312500 + 0.125000 0.250000 0.312500 + 0.125000 0.312500 0.375000 + 0.187500 0.375000 0.500000 + 0.312500 0.500000 0.625000 + 0.250000 0.250000 0.312500 + 0.250000 0.312500 0.375000 + 0.250000 0.312500 0.500000 + 0.312500 0.375000 0.625000 + 0.312500 0.375000 0.375000 + 0.312500 0.375000 0.500000 + 0.312500 0.500000 0.500000 + 0.187500 0.187500 0.187500 + 0.062500 0.187500 0.187500 + 0.062500 0.250000 0.250000 + 0.187500 0.375000 0.375000 + 0.125000 0.125000 0.187500 + 0.125000 0.187500 0.250000 + 0.187500 0.250000 0.375000 + 0.187500 0.250000 0.250000 + 0.062500 0.062500 0.062500 + 0.062500 0.125000 0.125000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/shell.out b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/shell.out new file mode 100644 index 000000000..5749e6505 --- /dev/null +++ b/tests/calculation/calculations/mock-fleur-33ff6cb62aeeb095b516e6ef54964e3d/shell.out @@ -0,0 +1,65 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 8 x 8 + Number of k points: 60 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 8.1552565488157125 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.7037463528477952 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.86638738936638082 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.50287877285264682 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.20830868612322290 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.8609242598479608E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2985054987838683E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.3122617147593428E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.3676624675075352E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.7620296478920825E-004 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 3.2952560351173406E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/JUDFT_WARN_ONLY b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/JUDFT_WARN_ONLY similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/JUDFT_WARN_ONLY rename to tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/JUDFT_WARN_ONLY diff --git a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stderr.txt b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stderr.txt rename to tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/_scheduler-stderr.txt diff --git a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stdout.txt b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stdout.txt rename to tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/_scheduler-stdout.txt diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/aiida.in b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/aiida.in similarity index 71% rename from tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/aiida.in rename to tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/aiida.in index 42251679c..b6783175e 100644 --- a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/aiida.in +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/aiida.in @@ -1,8 +1,8 @@ A Fleur input generator calculation with aiida &input cartesian=F / - -3.013812060 3.013812060 3.013812060 - 3.013812060 -3.013812060 3.013812060 - 3.013812060 3.013812060 -3.013812060 + -3.013812050 3.013812050 3.013812050 + 3.013812050 -3.013812050 3.013812050 + 3.013812050 3.013812050 -3.013812050 1.0000000000 1.000000000 1.000000000 1.000000000 diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/default.econfig b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/inp.xml b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/inp.xml new file mode 100644 index 000000000..e889196e2 --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/inp.xml @@ -0,0 +1,584 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/3.00 1.00/3.00 1.00/3.00 + -1.00/3.00 1.00/3.00 1.00/3.00 + 0.00/3.00 0.00/3.00 1.00/3.00 + 0.00/3.00 0.00/3.00 0.00/3.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0079365079365079 -0.0079365079365079 0.0079365079365079 + 0.0158730158730159 -0.0158730158730159 0.0158730158730159 + 0.0238095238095238 -0.0238095238095238 0.0238095238095238 + 0.0317460317460317 -0.0317460317460317 0.0317460317460317 + 0.0396825396825397 -0.0396825396825397 0.0396825396825397 + 0.0476190476190476 -0.0476190476190476 0.0476190476190476 + 0.0555555555555556 -0.0555555555555556 0.0555555555555556 + 0.0634920634920635 -0.0634920634920635 0.0634920634920635 + 0.0714285714285714 -0.0714285714285714 0.0714285714285714 + 0.0793650793650794 -0.0793650793650794 0.0793650793650794 + 0.0873015873015873 -0.0873015873015873 0.0873015873015873 + 0.0952380952380952 -0.0952380952380952 0.0952380952380952 + 0.1031746031746032 -0.1031746031746032 0.1031746031746032 + 0.1111111111111111 -0.1111111111111111 0.1111111111111111 + 0.1190476190476190 -0.1190476190476190 0.1190476190476190 + 0.1269841269841270 -0.1269841269841270 0.1269841269841270 + 0.1349206349206349 -0.1349206349206349 0.1349206349206349 + 0.1428571428571428 -0.1428571428571428 0.1428571428571428 + 0.1507936507936508 -0.1507936507936508 0.1507936507936508 + 0.1587301587301587 -0.1587301587301587 0.1587301587301587 + 0.1666666666666667 -0.1666666666666667 0.1666666666666667 + 0.1746031746031746 -0.1746031746031746 0.1746031746031746 + 0.1825396825396825 -0.1825396825396825 0.1825396825396825 + 0.1904761904761905 -0.1904761904761905 0.1904761904761905 + 0.1984126984126984 -0.1984126984126984 0.1984126984126984 + 0.2063492063492063 -0.2063492063492063 0.2063492063492063 + 0.2142857142857143 -0.2142857142857143 0.2142857142857143 + 0.2222222222222222 -0.2222222222222222 0.2222222222222222 + 0.2301587301587301 -0.2301587301587301 0.2301587301587301 + 0.2380952380952381 -0.2380952380952381 0.2380952380952381 + 0.2460317460317460 -0.2460317460317460 0.2460317460317460 + 0.2539682539682540 -0.2539682539682540 0.2539682539682540 + 0.2619047619047619 -0.2619047619047619 0.2619047619047619 + 0.2698412698412698 -0.2698412698412698 0.2698412698412698 + 0.2777777777777778 -0.2777777777777778 0.2777777777777778 + 0.2857142857142857 -0.2857142857142857 0.2857142857142857 + 0.2936507936507936 -0.2936507936507936 0.2936507936507936 + 0.3015873015873016 -0.3015873015873016 0.3015873015873016 + 0.3095238095238095 -0.3095238095238095 0.3095238095238095 + 0.3174603174603174 -0.3174603174603174 0.3174603174603174 + 0.3253968253968254 -0.3253968253968254 0.3253968253968254 + 0.3333333333333333 -0.3333333333333333 0.3333333333333333 + 0.3412698412698413 -0.3412698412698413 0.3412698412698413 + 0.3492063492063492 -0.3492063492063492 0.3492063492063492 + 0.3571428571428571 -0.3571428571428571 0.3571428571428571 + 0.3650793650793651 -0.3650793650793651 0.3650793650793651 + 0.3730158730158730 -0.3730158730158730 0.3730158730158730 + 0.3809523809523809 -0.3809523809523809 0.3809523809523809 + 0.3888888888888888 -0.3888888888888888 0.3888888888888888 + 0.3968253968253968 -0.3968253968253968 0.3968253968253968 + 0.4047619047619048 -0.4047619047619048 0.4047619047619048 + 0.4126984126984127 -0.4126984126984127 0.4126984126984127 + 0.4206349206349206 -0.4206349206349206 0.4206349206349206 + 0.4285714285714285 -0.4285714285714285 0.4285714285714285 + 0.4365079365079365 -0.4365079365079365 0.4365079365079365 + 0.4444444444444444 -0.4444444444444444 0.4444444444444444 + 0.4523809523809523 -0.4523809523809523 0.4523809523809523 + 0.4603174603174603 -0.4603174603174603 0.4603174603174603 + 0.4682539682539683 -0.4682539682539683 0.4682539682539683 + 0.4761904761904762 -0.4761904761904762 0.4761904761904762 + 0.4841269841269841 -0.4841269841269841 0.4841269841269841 + 0.4920634920634920 -0.4920634920634920 0.4920634920634920 + 0.5000000000000000 -0.5000000000000000 0.5000000000000000 + 0.4888888888888889 -0.4888888888888889 0.5000000000000000 + 0.4777777777777778 -0.4777777777777778 0.5000000000000000 + 0.4666666666666667 -0.4666666666666667 0.5000000000000000 + 0.4555555555555555 -0.4555555555555555 0.5000000000000000 + 0.4444444444444444 -0.4444444444444444 0.5000000000000000 + 0.4333333333333333 -0.4333333333333333 0.5000000000000000 + 0.4222222222222222 -0.4222222222222222 0.5000000000000000 + 0.4111111111111111 -0.4111111111111111 0.5000000000000000 + 0.4000000000000000 -0.4000000000000000 0.5000000000000000 + 0.3888888888888889 -0.3888888888888889 0.5000000000000000 + 0.3777777777777778 -0.3777777777777778 0.5000000000000000 + 0.3666666666666667 -0.3666666666666667 0.5000000000000000 + 0.3555555555555555 -0.3555555555555555 0.5000000000000000 + 0.3444444444444444 -0.3444444444444444 0.5000000000000000 + 0.3333333333333333 -0.3333333333333333 0.5000000000000000 + 0.3222222222222222 -0.3222222222222222 0.5000000000000000 + 0.3111111111111111 -0.3111111111111111 0.5000000000000000 + 0.3000000000000000 -0.3000000000000000 0.5000000000000000 + 0.2888888888888889 -0.2888888888888889 0.5000000000000000 + 0.2777777777777778 -0.2777777777777778 0.5000000000000000 + 0.2666666666666667 -0.2666666666666667 0.5000000000000000 + 0.2555555555555555 -0.2555555555555555 0.5000000000000000 + 0.2444444444444444 -0.2444444444444444 0.5000000000000000 + 0.2333333333333333 -0.2333333333333333 0.5000000000000000 + 0.2222222222222222 -0.2222222222222222 0.5000000000000000 + 0.2111111111111111 -0.2111111111111111 0.5000000000000000 + 0.2000000000000000 -0.2000000000000000 0.5000000000000000 + 0.1888888888888889 -0.1888888888888889 0.5000000000000000 + 0.1777777777777778 -0.1777777777777778 0.5000000000000000 + 0.1666666666666666 -0.1666666666666666 0.5000000000000000 + 0.1555555555555556 -0.1555555555555556 0.5000000000000000 + 0.1444444444444444 -0.1444444444444444 0.5000000000000000 + 0.1333333333333333 -0.1333333333333333 0.5000000000000000 + 0.1222222222222222 -0.1222222222222222 0.5000000000000000 + 0.1111111111111111 -0.1111111111111111 0.5000000000000000 + 0.1000000000000000 -0.1000000000000000 0.5000000000000000 + 0.0888888888888889 -0.0888888888888889 0.5000000000000000 + 0.0777777777777778 -0.0777777777777778 0.5000000000000000 + 0.0666666666666667 -0.0666666666666667 0.5000000000000000 + 0.0555555555555555 -0.0555555555555555 0.5000000000000000 + 0.0444444444444445 -0.0444444444444445 0.5000000000000000 + 0.0333333333333333 -0.0333333333333333 0.5000000000000000 + 0.0222222222222222 -0.0222222222222222 0.5000000000000000 + 0.0111111111111111 -0.0111111111111111 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0080645161290323 0.0080645161290323 0.4919354838709677 + 0.0161290322580645 0.0161290322580645 0.4838709677419355 + 0.0241935483870968 0.0241935483870968 0.4758064516129032 + 0.0322580645161290 0.0322580645161290 0.4677419354838710 + 0.0403225806451613 0.0403225806451613 0.4596774193548387 + 0.0483870967741935 0.0483870967741935 0.4516129032258064 + 0.0564516129032258 0.0564516129032258 0.4435483870967742 + 0.0645161290322581 0.0645161290322581 0.4354838709677419 + 0.0725806451612903 0.0725806451612903 0.4274193548387097 + 0.0806451612903226 0.0806451612903226 0.4193548387096774 + 0.0887096774193548 0.0887096774193548 0.4112903225806451 + 0.0967741935483871 0.0967741935483871 0.4032258064516129 + 0.1048387096774193 0.1048387096774193 0.3951612903225806 + 0.1129032258064516 0.1129032258064516 0.3870967741935484 + 0.1209677419354839 0.1209677419354839 0.3790322580645161 + 0.1290322580645161 0.1290322580645161 0.3709677419354839 + 0.1370967741935484 0.1370967741935484 0.3629032258064516 + 0.1451612903225806 0.1451612903225806 0.3548387096774194 + 0.1532258064516129 0.1532258064516129 0.3467741935483871 + 0.1612903225806452 0.1612903225806452 0.3387096774193549 + 0.1693548387096774 0.1693548387096774 0.3306451612903226 + 0.1774193548387097 0.1774193548387097 0.3225806451612903 + 0.1854838709677419 0.1854838709677419 0.3145161290322581 + 0.1935483870967742 0.1935483870967742 0.3064516129032258 + 0.2016129032258064 0.2016129032258064 0.2983870967741936 + 0.2096774193548387 0.2096774193548387 0.2903225806451613 + 0.2177419354838710 0.2177419354838710 0.2822580645161290 + 0.2258064516129032 0.2258064516129032 0.2741935483870968 + 0.2338709677419355 0.2338709677419355 0.2661290322580645 + 0.2419354838709677 0.2419354838709677 0.2580645161290323 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2454545454545455 0.2454545454545455 0.2454545454545455 + 0.2409090909090909 0.2409090909090909 0.2409090909090909 + 0.2363636363636364 0.2363636363636364 0.2363636363636364 + 0.2318181818181818 0.2318181818181818 0.2318181818181818 + 0.2272727272727273 0.2272727272727273 0.2272727272727273 + 0.2227272727272727 0.2227272727272727 0.2227272727272727 + 0.2181818181818182 0.2181818181818182 0.2181818181818182 + 0.2136363636363636 0.2136363636363636 0.2136363636363636 + 0.2090909090909091 0.2090909090909091 0.2090909090909091 + 0.2045454545454545 0.2045454545454545 0.2045454545454545 + 0.2000000000000000 0.2000000000000000 0.2000000000000000 + 0.1954545454545455 0.1954545454545455 0.1954545454545455 + 0.1909090909090909 0.1909090909090909 0.1909090909090909 + 0.1863636363636364 0.1863636363636364 0.1863636363636364 + 0.1818181818181818 0.1818181818181818 0.1818181818181818 + 0.1772727272727273 0.1772727272727273 0.1772727272727273 + 0.1727272727272727 0.1727272727272727 0.1727272727272727 + 0.1681818181818182 0.1681818181818182 0.1681818181818182 + 0.1636363636363636 0.1636363636363636 0.1636363636363636 + 0.1590909090909091 0.1590909090909091 0.1590909090909091 + 0.1545454545454545 0.1545454545454545 0.1545454545454545 + 0.1500000000000000 0.1500000000000000 0.1500000000000000 + 0.1454545454545454 0.1454545454545454 0.1454545454545454 + 0.1409090909090909 0.1409090909090909 0.1409090909090909 + 0.1363636363636364 0.1363636363636364 0.1363636363636364 + 0.1318181818181818 0.1318181818181818 0.1318181818181818 + 0.1272727272727273 0.1272727272727273 0.1272727272727273 + 0.1227272727272727 0.1227272727272727 0.1227272727272727 + 0.1181818181818182 0.1181818181818182 0.1181818181818182 + 0.1136363636363636 0.1136363636363636 0.1136363636363636 + 0.1090909090909091 0.1090909090909091 0.1090909090909091 + 0.1045454545454546 0.1045454545454546 0.1045454545454546 + 0.1000000000000000 0.1000000000000000 0.1000000000000000 + 0.0954545454545455 0.0954545454545455 0.0954545454545455 + 0.0909090909090909 0.0909090909090909 0.0909090909090909 + 0.0863636363636364 0.0863636363636364 0.0863636363636364 + 0.0818181818181818 0.0818181818181818 0.0818181818181818 + 0.0772727272727273 0.0772727272727273 0.0772727272727273 + 0.0727272727272727 0.0727272727272727 0.0727272727272727 + 0.0681818181818182 0.0681818181818182 0.0681818181818182 + 0.0636363636363637 0.0636363636363637 0.0636363636363637 + 0.0590909090909091 0.0590909090909091 0.0590909090909091 + 0.0545454545454546 0.0545454545454546 0.0545454545454546 + 0.0500000000000000 0.0500000000000000 0.0500000000000000 + 0.0454545454545455 0.0454545454545455 0.0454545454545455 + 0.0409090909090909 0.0409090909090909 0.0409090909090909 + 0.0363636363636364 0.0363636363636364 0.0363636363636364 + 0.0318181818181818 0.0318181818181818 0.0318181818181818 + 0.0272727272727273 0.0272727272727273 0.0272727272727273 + 0.0227272727272727 0.0227272727272727 0.0227272727272727 + 0.0181818181818182 0.0181818181818182 0.0181818181818182 + 0.0136363636363636 0.0136363636363636 0.0136363636363636 + 0.0090909090909091 0.0090909090909091 0.0090909090909091 + 0.0045454545454545 0.0045454545454545 0.0045454545454545 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0111111111111111 + 0.0000000000000000 0.0000000000000000 0.0222222222222222 + 0.0000000000000000 0.0000000000000000 0.0333333333333333 + 0.0000000000000000 0.0000000000000000 0.0444444444444444 + 0.0000000000000000 0.0000000000000000 0.0555555555555556 + 0.0000000000000000 0.0000000000000000 0.0666666666666667 + 0.0000000000000000 0.0000000000000000 0.0777777777777778 + 0.0000000000000000 0.0000000000000000 0.0888888888888889 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1111111111111111 + 0.0000000000000000 0.0000000000000000 0.1222222222222222 + 0.0000000000000000 0.0000000000000000 0.1333333333333333 + 0.0000000000000000 0.0000000000000000 0.1444444444444445 + 0.0000000000000000 0.0000000000000000 0.1555555555555556 + 0.0000000000000000 0.0000000000000000 0.1666666666666667 + 0.0000000000000000 0.0000000000000000 0.1777777777777778 + 0.0000000000000000 0.0000000000000000 0.1888888888888889 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2111111111111111 + 0.0000000000000000 0.0000000000000000 0.2222222222222222 + 0.0000000000000000 0.0000000000000000 0.2333333333333333 + 0.0000000000000000 0.0000000000000000 0.2444444444444445 + 0.0000000000000000 0.0000000000000000 0.2555555555555556 + 0.0000000000000000 0.0000000000000000 0.2666666666666667 + 0.0000000000000000 0.0000000000000000 0.2777777777777778 + 0.0000000000000000 0.0000000000000000 0.2888888888888889 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3111111111111111 + 0.0000000000000000 0.0000000000000000 0.3222222222222222 + 0.0000000000000000 0.0000000000000000 0.3333333333333334 + 0.0000000000000000 0.0000000000000000 0.3444444444444444 + 0.0000000000000000 0.0000000000000000 0.3555555555555556 + 0.0000000000000000 0.0000000000000000 0.3666666666666667 + 0.0000000000000000 0.0000000000000000 0.3777777777777778 + 0.0000000000000000 0.0000000000000000 0.3888888888888889 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4111111111111111 + 0.0000000000000000 0.0000000000000000 0.4222222222222222 + 0.0000000000000000 0.0000000000000000 0.4333333333333333 + 0.0000000000000000 0.0000000000000000 0.4444444444444445 + 0.0000000000000000 0.0000000000000000 0.4555555555555555 + 0.0000000000000000 0.0000000000000000 0.4666666666666667 + 0.0000000000000000 0.0000000000000000 0.4777777777777778 + 0.0000000000000000 0.0000000000000000 0.4888888888888889 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + -1 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 -1 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 -1 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + -1 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 -1 .0000000000 + 0 1 -1 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 -1 .0000000000 + 0 1 -1 .0000000000 + 1 0 -1 .0000000000 + + + 0 1 -1 .0000000000 + 1 0 -1 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 -1 .0000000000 + 0 0 -1 .0000000000 + 1 0 -1 .0000000000 + + + 1 0 -1 .0000000000 + 0 0 -1 .0000000000 + 0 1 -1 .0000000000 + + + 0 0 -1 .0000000000 + 1 0 -1 .0000000000 + 0 1 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 1 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 1 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 1 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 1 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 1 0 0 .0000000000 + 1 0 -1 .0000000000 + 1 -1 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 -1 .0000000000 + 1 0 0 .0000000000 + + + 0 1 0 .0000000000 + 0 1 -1 .0000000000 + -1 1 0 .0000000000 + + + -1 1 0 .0000000000 + 0 1 -1 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 0 -1 .0000000000 + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 1 0 -1 .0000000000 + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + + + 0 1 -1 .0000000000 + 0 1 0 .0000000000 + -1 1 0 .0000000000 + + + 0 1 -1 .0000000000 + -1 1 0 .0000000000 + 0 1 0 .0000000000 + + + -1 0 1 .0000000000 + -1 1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 1 .0000000000 + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 -1 1 .0000000000 + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + + + -1 0 1 .0000000000 + -1 0 0 .0000000000 + -1 1 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 1 .0000000000 + 0 -1 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 -1 1 .0000000000 + 1 -1 0 .0000000000 + + + -1 1 0 .0000000000 + -1 0 1 .0000000000 + -1 0 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + -1 0 1 .0000000000 + -1 1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 0 1 .0000000000 + 0 -1 1 .0000000000 + + + -1 0 1 .0000000000 + 0 0 1 .0000000000 + 0 -1 1 .0000000000 + + + 0 0 1 .0000000000 + 0 -1 1 .0000000000 + -1 0 1 .0000000000 + + + -1 0 1 .0000000000 + 0 -1 1 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 1 .0000000000 + 0 0 1 .0000000000 + -1 0 1 .0000000000 + + + 0 -1 1 .0000000000 + -1 0 1 .0000000000 + 0 0 1 .0000000000 + + + + + -3.0138120499999999 3.0138120499999999 3.0138120499999999 + 3.0138120499999999 -3.0138120499999999 3.0138120499999999 + 3.0138120499999999 3.0138120499999999 -3.0138120499999999 + + + + + + + + + [Kr] (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/out b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/out new file mode 100644 index 000000000..d0d970c1b --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/out @@ -0,0 +1,51 @@ + 5.2200755950633129 5.2200755950633129 5.2200755950633129 -0.33333333333333337 -0.33333333333333337 -0.33333333333333337 + body centered cubic + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Atomic positions: + ----------------- + atom types = 1 + total = 1 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 5.2200755950633129 5.2200755950633129 5.2200755950633129 -0.33333333333333337 -0.33333333333333337 -0.33333333333333337 + body centered cubic + values accepted unchanged + 3 3 3 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.5740361 ifac,iside,orient for xvec + 2 -1 -0.0454288 ifac,iside,orient for xvec + 3 -1 -0.0256305 ifac,iside,orient for xvec + 4 -1 -0.0469244 ifac,iside,orient for xvec +Bravais lattice vectors + -3.013812 3.013812 3.013812 + 3.013812 -3.013812 3.013812 + 3.013812 3.013812 -3.013812 +reciprocal lattice vectors + 0.000000 1.042398 1.042398 + 1.042398 0.000000 1.042398 + 1.042398 1.042398 0.000000 + 3 3 3 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.3333333 + 0.0000000 + 0.3333333 + 2 idim + -0.3333333 + 0.0000000 + 0.3333333 + 3 idim + -0.3333333 + 0.0000000 + 0.3333333 + 5.2200755950633129 5.2200755950633129 5.2200755950633129 -0.33333333333333337 -0.33333333333333337 -0.33333333333333337 + body centered cubic diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/out.error b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/out.error new file mode 100644 index 000000000..767ca3b69 --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 60220 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/profile.config b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/scratch b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/scratch new file mode 100644 index 000000000..22d228973 --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/scratch @@ -0,0 +1,12 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / +-3.013812050 3.013812050 3.013812050 +3.013812050 -3.013812050 3.013812050 +3.013812050 3.013812050 -3.013812050 +1.0000000000 +1.000000000 1.000000000 1.000000000 +1 +74 0.0000000000 0.0000000000 0.0000000000 +&atom econfig="[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4" element="W" jri=981 lmax=12 lnonsph=6 lo="5s 5p" rmt=2.1 / +&comp gmax=15.0 gmaxxc=12.5 kmax=5.0 / +&kpt div1=3 div2=3 div3=3 tkb=0.0005 / diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/shell.out b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/shell.out new file mode 100644 index 000000000..3a9024554 --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/shell.out @@ -0,0 +1,14 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + WARNING, large default rkmax has been reduced. Check input + Processing k-point string: grid=3,3,3 + Generating a k-point grid: 3 3 3 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 4 3 x 3 x 3 + path-2 PATH 240 g - H - N - P - g - N + ================================================================================ diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/struct.xsf b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/struct.xsf new file mode 100644 index 000000000..48c9c88eb --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/struct.xsf @@ -0,0 +1,8 @@ + CRYSTAL + PRIMVEC +-1.5948406 1.5948406 1.5948406 +1.5948406 -1.5948406 1.5948406 +1.5948406 1.5948406 -1.5948406 + PRIMCOORD + 1 1 + 74 .0000000 .0000000 .0000000 diff --git a/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/usage.json b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/usage.json new file mode 100644 index 000000000..3b8ff1b6d --- /dev/null +++ b/tests/calculation/calculations/mock-inpgen-b5ddeb534f211c322733cde3fd783973/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"A2D1E375B43189D5", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":60220, + "VmSize":60220, + "VmHWM":8792, + "VmData":1848, + "VmStk":252, + "VmExe":9712, + "VmSwap":0 + } +} diff --git a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml b/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml deleted file mode 100644 index 4d34c362a..000000000 --- a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/inp.xml +++ /dev/null @@ -1,368 +0,0 @@ - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error b/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error deleted file mode 100644 index 16cc26986..000000000 --- a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/out.error +++ /dev/null @@ -1 +0,0 @@ -_aiidasubmit.sh: line 7: ./local_exe/fleur: No such file or directory diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/FleurInputSchema.xsd b/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/FleurInputSchema.xsd deleted file mode 100644 index 5053d677e..000000000 --- a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/FleurInputSchema.xsd +++ /dev/null @@ -1,1037 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/shell.out b/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/shell.out deleted file mode 100644 index 91cd3bb77..000000000 --- a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/shell.out +++ /dev/null @@ -1,2 +0,0 @@ - Welcome to FLEUR - inpgen (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/struct.xsf b/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/struct.xsf deleted file mode 100644 index 0845c3478..000000000 --- a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/struct.xsf +++ /dev/null @@ -1,9 +0,0 @@ - CRYSTAL - PRIMVEC --1.5948407 1.5948407 1.5948407 -1.5948407 -1.5948407 1.5948407 -1.5948407 1.5948407 -1.5948407 - PRIMCOORD - 1 1 - 74 .0000000 .0000000 .0000000 - diff --git a/tests/calculation/test_fleur.py b/tests/calculation/test_fleur.py index d17088034..774578f26 100644 --- a/tests/calculation/test_fleur.py +++ b/tests/calculation/test_fleur.py @@ -1,7 +1,5 @@ -# -*- coding: utf-8 -*- """Tests for the `FleurCalculation` class.""" -from __future__ import absolute_import import os import pytest from aiida import orm @@ -11,7 +9,6 @@ from aiida.cmdline.utils.common import get_calcjob_report import aiida_fleur from aiida_fleur.calculation.fleur import FleurCalculation -from ..conftest import run_regression_tests aiida_path = os.path.dirname(aiida_fleur.__file__) TEST_INP_XML_PATH = os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml') #W/files/inp.xml') @@ -59,41 +56,14 @@ def test_fleur_default_calcinfo(aiida_profile, fixture_sandbox, generate_calc_jo # file_regression.check(input_written, encoding='utf-8', extension='.in') -@pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') -def test_FleurJobCalc_full_mock(aiida_profile, mock_code_factory, create_fleurinp, clear_database, - hash_code_by_entrypoint): # pylint: disable=redefined-outer-name +@pytest.mark.regression_test +def test_FleurJobCalc_full_mock(fleur_local_code, create_fleurinp, clear_database, hash_code_by_entrypoint): # pylint: disable=redefined-outer-name """ Tests the fleur inputgenerate with a mock executable if the datafiles are their, otherwise runs inpgen itself if a executable was specified """ - mock_code = mock_code_factory( - label='fleur', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data_dir/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=[ - '_aiidasubmit.sh', - 'cdnc', - 'out', - 'FleurInputSchema.xsd', - 'cdn.hdf', - 'usage.json', # 'cdn??'] - 'cdn00', - 'cdn01', - 'cdn02', - 'cdn03', - 'cdn04', - 'cdn05', - 'cdn06', - 'cdn07', - 'cdn08', - 'cdn09', - 'cdn10', - 'cdn11' - ]) - #mock_code.append_text = 'rm cdn?? broyd* wkf2 inf cdnc stars pot* FleurInputSchema* cdn.hdf' - inputs = { 'fleurinpdata': create_fleurinp(TEST_INP_XML_PATH), #'parameters': orm.Dict(dict=parameters), @@ -108,13 +78,12 @@ def test_FleurJobCalc_full_mock(aiida_profile, mock_code_factory, create_fleurin } } } - #calc = CalculationFactory(CALC_ENTRY_POINT, code=mock_code, **inputs) - res, node = run_get_node(CalculationFactory(CALC_ENTRY_POINT), code=mock_code, **inputs) + res, node = run_get_node(CalculationFactory(CALC_ENTRY_POINT), code=fleur_local_code, **inputs) print(get_calcjob_report(node)) - print((res['remote_folder'].list_object_names())) - print((res['retrieved'].list_object_names())) + print(res['remote_folder'].list_object_names()) + print(res['retrieved'].list_object_names()) if 'out.error' in res['retrieved'].list_object_names(): with res['retrieved'].open('out.error', 'r') as efile: diff --git a/tests/calculation/test_inpgen.py b/tests/calculation/test_inpgen.py index a75357961..7d50c247f 100644 --- a/tests/calculation/test_inpgen.py +++ b/tests/calculation/test_inpgen.py @@ -1,21 +1,16 @@ -# -*- coding: utf-8 -*- """Tests for the `FleurinputgenCalculation` class.""" -from __future__ import absolute_import -from __future__ import print_function -import os import pytest from aiida import orm from aiida.common import datastructures from aiida.cmdline.utils.common import get_calcjob_report from aiida.engine import run_get_node -from aiida.plugins import CalculationFactory, DataFactory -from aiida_fleur.calculation.fleur import FleurCalculation +from aiida.plugins import CalculationFactory -from ..conftest import run_regression_tests +import logging -def test_fleurinpgen_default_calcinfo(aiida_profile, fixture_sandbox, generate_calc_job, fixture_code, +def test_fleurinpgen_default_calcinfo(fixture_sandbox, generate_calc_job, fixture_code, generate_structure): # file_regression """Test a default `FleurinputgenCalculation`.""" entry_point_name = 'fleur.inpgen' @@ -70,7 +65,7 @@ def test_fleurinpgen_default_calcinfo(aiida_profile, fixture_sandbox, generate_c # file_regression.check(input_written, encoding='utf-8', extension='.in') -def test_fleurinpgen_with_parameters(aiida_profile, fixture_sandbox, generate_calc_job, fixture_code, +def test_fleurinpgen_with_parameters(fixture_sandbox, generate_calc_job, fixture_code, generate_structure): # file_regression """Test a default `FleurinputgenCalculation`.""" @@ -140,8 +135,121 @@ def test_fleurinpgen_with_parameters(aiida_profile, fixture_sandbox, generate_ca # file_regression.check(input_written, encoding='utf-8', extension='.in') -@pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not their or not wanted.') -def test_FleurinpgenJobCalc_full_mock(aiida_profile, mock_code_factory, generate_structure_W): # pylint: disable=redefined-outer-name +def test_fleurinpgen_with_profile_and_parameters(fixture_sandbox, generate_calc_job, fixture_code, generate_structure, + aiida_caplog): # file_regression + """Test a default `FleurinputgenCalculation`.""" + + # Todo add (more) tests with full parameter possibilities, i.e econfig, los, .... + + entry_point_name = 'fleur.inpgen' + + parameters = { + 'atom': { + 'element': 'Si', + 'rmt': 2.1, + 'jri': 981, + 'lmax': 12, + 'lnonsph': 6 + }, #'econfig': '[He] 2s2 2p6 | 3s2 3p2', 'lo': ''}, + 'comp': { + 'kmax': 5.0, + 'gmaxxc': 12.5, + 'gmax': 15.0 + }, + 'kpt': { + 'div1': 17, + 'div2': 17, + 'div3': 17, + 'tkb': 0.0005 + } + } + + inputs = { + 'code': fixture_code(entry_point_name), + 'structure': generate_structure(), + 'parameters': orm.Dict(dict=parameters), + 'settings': orm.Dict(dict={'profile': 'default'}), + 'metadata': { + 'options': { + 'resources': { + 'num_machines': 1 + }, + 'max_wallclock_seconds': int(100), + 'withmpi': False + } + } + } + + calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs) + + logs = orm.Log.objects.get_logs_for(orm.load_node(calc_info.uuid)) + + assert len(logs) == 1 + assert 'Inpgen profile specified but atom/LAPW basis specific parameters are provided' in logs[0].message + + +def test_fleurinpgen_profile(fixture_sandbox, generate_calc_job, fixture_code, generate_structure): # file_regression + """Test a default `FleurinputgenCalculation` with a profile setting.""" + entry_point_name = 'fleur.inpgen' + + #Should not raise a warning for conflicting with the profile + parameters = {'soc': {'theta': 0.0, 'phi': 0.0}} + + inputs = { + 'code': fixture_code(entry_point_name), + 'structure': generate_structure(), + 'parameters': orm.Dict(dict=parameters), + 'settings': orm.Dict(dict={'profile': 'precise'}), + 'metadata': { + 'options': { + 'resources': { + 'num_machines': 1 + }, + 'max_wallclock_seconds': int(100), + 'withmpi': False + } + } + } + + calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs) + codes_info = calc_info.codes_info + cmdline_params = ['-explicit'] # for inpgen2 ['+all', '-explicit', 'aiida.in'] + local_copy_list = [] + retrieve_list = ['inp.xml', 'out', 'shell.out', 'out.error', 'struct.xsf', 'aiida.in'] + retrieve_temporary_list = [] + + # Check the attributes of the returned `CalcInfo` + assert isinstance(calc_info, datastructures.CalcInfo) + #assert sorted(codes_info[0].cmdline_params) == sorted(cmdline_params) + assert sorted(calc_info.local_copy_list) == sorted(local_copy_list) + assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) + # assert sorted(calc_info.retrieve_temporary_list) == sorted(retrieve_temporary_list) + assert sorted(calc_info.remote_symlink_list) == sorted([]) + + with fixture_sandbox.open('aiida.in') as handle: + input_written = handle.read() + + aiida_in_text = """A Fleur input generator calculation with aiida\n&input cartesian=F / + 0.000000000 5.130606429 5.130606429 + 5.130606429 0.000000000 5.130606429 + 5.130606429 5.130606429 0.000000000 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 2\n 14 0.0000000000 0.0000000000 0.0000000000 + 14 0.2500000000 0.2500000000 0.2500000000\n&soc\n 0.0 0.0 /\n""" + # Checks on the files written to the sandbox folder as raw input + assert sorted(fixture_sandbox.get_content_list()) == sorted(['JUDFT_WARN_ONLY', 'aiida.in']) + assert input_written == aiida_in_text + + assert calc_info.codes_info[0].cmdline_params[-2:] == ['-profile', 'precise'] + + logs = orm.Log.objects.get_logs_for(orm.load_node(calc_info.uuid)) + assert len(logs) == 0 + + +@pytest.mark.regression_test +def test_FleurinpgenJobCalc_full_mock(inpgen_local_code, generate_structure_W): # pylint: disable=redefined-outer-name """ Tests the fleur inputgenerate with a mock executable if the datafiles are their, otherwise runs inpgen itself if a executable was specified @@ -172,12 +280,6 @@ def test_FleurinpgenJobCalc_full_mock(aiida_profile, mock_code_factory, generate } } - mock_code = mock_code_factory(label='inpgen', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), - 'data_dir/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=['_aiidasubmit.sh']) - print(mock_code) inputs = { 'structure': generate_structure_W(), 'parameters': orm.Dict(dict=parameters), @@ -194,16 +296,15 @@ def test_FleurinpgenJobCalc_full_mock(aiida_profile, mock_code_factory, generate } calc = CalculationFactory(CALC_ENTRY_POINT) # (code=mock_code, **inputs) print(calc) - res, node = run_get_node(CalculationFactory(CALC_ENTRY_POINT), code=mock_code, **inputs) + res, node = run_get_node(CalculationFactory(CALC_ENTRY_POINT), code=inpgen_local_code, **inputs) print(node) print(get_calcjob_report(node)) - print((res['remote_folder'].list_object_names())) - print((res['retrieved'].list_object_names())) - assert bool(node.is_finished_ok) + print(res['remote_folder'].list_object_names()) + print(res['retrieved'].list_object_names()) + assert node.is_finished_ok def test_x_and_bunchatom_input( - aiida_profile, fixture_sandbox, generate_calc_job, fixture_code, diff --git a/tests/cmdline/conftest.py b/tests/cmdline/conftest.py index dbf830f8a..0460bc961 100644 --- a/tests/cmdline/conftest.py +++ b/tests/cmdline/conftest.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- # pylint: disable=redefined-outer-name """Fixtures for the command line interface. Most of these fixtures are taken from the aiida-quantum espresso package since they @@ -22,27 +21,55 @@ def import_with_migrate(temp_dir): # This function has some deep aiida imports which might change in the future _DEFAULT_IMPORT_KWARGS = {'group': None} - def _import_with_migrate(filename, tempdir=temp_dir, import_kwargs=None, try_migration=True): - from click import echo + try: from aiida.tools.importexport import import_data - from aiida.tools.importexport import EXPORT_VERSION, IncompatibleArchiveVersionError - # these are only availbale after aiida >= 1.5.0, maybe rely on verdi import instead - from aiida.tools.importexport import detect_archive_type - from aiida.tools.importexport.archive.migrators import get_migrator - from aiida.tools.importexport.common.config import ExportFileFormat - if import_kwargs is None: - import_kwargs = _DEFAULT_IMPORT_KWARGS - archive_path = filename - - try: - import_data(archive_path, **import_kwargs) - except IncompatibleArchiveVersionError as exception: - #raise ValueError - if try_migration: - echo(f'incompatible version detected for {archive_path}, trying migration') - migrator = get_migrator(detect_archive_type(archive_path))(archive_path) - archive_path = migrator.migrate(EXPORT_VERSION, None, out_compression='none', work_dir=tempdir) + + def _import_with_migrate(filename, tempdir=temp_dir, import_kwargs=None, try_migration=True): + from click import echo + from aiida.tools.importexport import import_data + from aiida.tools.importexport import EXPORT_VERSION, IncompatibleArchiveVersionError + # these are only availbale after aiida >= 1.5.0, maybe rely on verdi import instead + from aiida.tools.importexport import detect_archive_type + from aiida.tools.importexport.archive.migrators import get_migrator + from aiida.tools.importexport.common.config import ExportFileFormat + if import_kwargs is None: + import_kwargs = _DEFAULT_IMPORT_KWARGS + archive_path = filename + + try: import_data(archive_path, **import_kwargs) + except IncompatibleArchiveVersionError: + #raise ValueError + if try_migration: + echo(f'incompatible version detected for {archive_path}, trying migration') + migrator = get_migrator(detect_archive_type(archive_path))(archive_path) + archive_path = migrator.migrate(EXPORT_VERSION, None, out_compression='none', work_dir=tempdir) + import_data(archive_path, **import_kwargs) + else: + raise + + except ImportError: + # This is the case for aiida >= 2.0.0 + def _import_with_migrate(filename, import_kwargs=None, try_migration=True): + from click import echo + from aiida.tools.archive import import_archive, get_format + from aiida.common.exceptions import IncompatibleStorageSchema + + if import_kwargs is None: + import_kwargs = _DEFAULT_IMPORT_KWARGS + archive_path = filename + + try: + import_archive(archive_path, **import_kwargs) + except IncompatibleStorageSchema: + if try_migration: + echo(f'incompatible version detected for {archive_path}, trying migration') + archive_format = get_format() + version = archive_format.latest_version + archive_format.migrate(archive_path, archive_path, version, force=True, compression=6) + import_archive(archive_path, **import_kwargs) + else: + raise return _import_with_migrate diff --git a/tests/cmdline/data/test_fleurinp.py b/tests/cmdline/data/test_fleurinp.py index cefa74d9a..770d8b7e7 100644 --- a/tests/cmdline/data/test_fleurinp.py +++ b/tests/cmdline/data/test_fleurinp.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,6 +13,7 @@ ''' import os from aiida.orm import Dict + file_path1 = '../../files/inpxml/FePt/inp.xml' file_path2 = '../../files/inpxml/Si/inp.xml' diff --git a/tests/cmdline/data/test_parameters.py b/tests/cmdline/data/test_parameters.py index aac6ae6b7..708aa33fc 100644 --- a/tests/cmdline/data/test_parameters.py +++ b/tests/cmdline/data/test_parameters.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,6 +13,7 @@ ''' import os from aiida.orm import Dict + file_path1 = '../../files/inpxml/Si/inp.xml' inpxmlfilefolder = os.path.dirname(os.path.abspath(__file__)) diff --git a/tests/cmdline/data/test_structure.py b/tests/cmdline/data/test_structure.py index 251998077..b7e823e28 100644 --- a/tests/cmdline/data/test_structure.py +++ b/tests/cmdline/data/test_structure.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -14,6 +13,7 @@ ''' import os from aiida.orm import Dict + file_path1 = '../../files/inpxml/FePt/inp.xml' inpxmlfilefolder = os.path.dirname(os.path.abspath(__file__)) diff --git a/tests/cmdline/launch/test_launch.py b/tests/cmdline/launch/test_launch.py index 70c3857cc..29f977f1b 100644 --- a/tests/cmdline/launch/test_launch.py +++ b/tests/cmdline/launch/test_launch.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -17,6 +16,7 @@ ''' import os from aiida.orm import Dict + file_path1 = '../../files/inpxml/FePt/inp.xml' inpxmlfilefolder = os.path.dirname(os.path.abspath(__file__)) @@ -161,7 +161,6 @@ def test_launch_create_magnetic_base(run_cli_process_launch_command, fixture_cod 'use_soc_ref': False, 'sqas_theta': [0.0, 1.57079, 1.57079], 'sqas_phi': [0.0, 0.0, 1.57079], - 'serial': False, 'soc_off': [], 'inpxml_changes': [], } @@ -180,7 +179,6 @@ def test_launch_dmi_base(run_cli_process_launch_command, fixture_code): fleur = fixture_code('fleur.fleur').store() wf_para = { - 'serial': False, 'beta': { '123': 1.57079 }, diff --git a/tests/cmdline/test_base_all_commands.py b/tests/cmdline/test_base_all_commands.py index a3911bf0f..da91eebca 100644 --- a/tests/cmdline/test_base_all_commands.py +++ b/tests/cmdline/test_base_all_commands.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- """Tests if all available CLI commands can print help.""" from click import Context, Group from aiida_fleur.cmdline import cmd_root diff --git a/tests/cmdline/test_types.py b/tests/cmdline/test_types.py index 407766326..52a513933 100644 --- a/tests/cmdline/test_types.py +++ b/tests/cmdline/test_types.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/cmdline/visualization/test_plot.py b/tests/cmdline/visualization/test_plot.py index 36477dd8f..61823877b 100644 --- a/tests/cmdline/visualization/test_plot.py +++ b/tests/cmdline/visualization/test_plot.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/cmdline/workflows/test_worklow_cmd.py b/tests/cmdline/workflows/test_worklow_cmd.py index f8909b7aa..2d93d8a15 100644 --- a/tests/cmdline/workflows/test_worklow_cmd.py +++ b/tests/cmdline/workflows/test_worklow_cmd.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/common/test_node_generators.py b/tests/common/test_node_generators.py index cd09fd2cd..d172e677c 100644 --- a/tests/common/test_node_generators.py +++ b/tests/common/test_node_generators.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/config.yml b/tests/config.yml deleted file mode 100644 index c877f7933..000000000 --- a/tests/config.yml +++ /dev/null @@ -1,15 +0,0 @@ -computers: - localhost: - hostname: localhost - description: localhost - transport: local - scheduler: direct - work_directory: /tmp/test_aiida_pytest_run - queue_name: test_queue_name - -codes: - tinpgen: - description: test inpgen code object - default_plugin: fleur.inpgen - remote_computer: localhost - remote_abspath: /Users/broeder/codes/fleur_git_v27/fleur/build/inpgen diff --git a/tests/conftest.py b/tests/conftest.py index a71c56b75..e43f0f4f2 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,28 +1,29 @@ -# -*- coding: utf-8 -*- # pylint: disable=redefined-outer-name """Initialise a text database and profile for pytest. This part of code is copied from aiida-quantumespresso""" -from __future__ import absolute_import import io import os -import collections +from collections.abc import Mapping import pytest import sys from aiida.orm import Node, Code, Dict, RemoteData, CalcJobNode +from pathlib import Path + +CONFTEST_LOCATION = Path(__file__).parent.resolve() # aiida_testing.mock_codes in development, not yet a stable dependency # therefore we try to import it and if it fails we skip tests with it -run_regression_tests = True # We set this false for the CI, as long they do not work, enable per hand +RUN_REGRESSION_TESTS = True try: import aiida_testing from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint except ImportError: print('AiiDA-testing not in path. Running without regression tests for Workchains and CalcJobs.') - run_regression_tests = False + RUN_REGRESSION_TESTS = False -if run_regression_tests: +if RUN_REGRESSION_TESTS: pytest_plugins = [ 'aiida.manage.tests.pytest_fixtures', 'aiida_testing.mock_code', 'aiida_testing.export_cache', 'masci_tools.testing.bokeh' @@ -31,6 +32,42 @@ pytest_plugins = ['aiida.manage.tests.pytest_fixtures', 'masci_tools.testing.bokeh'] +def pytest_addoption(parser): + parser.addoption('--local-exe-hdf5', action='store_true', help='Is the local executable compiled with HDF5') + + +def pytest_configure(config): + """ + Here you can add things by a pytest config, could be also part of a separate file + So far we add some markers here to be able to execute a certain group of tests + We make them all lowercaps as convention + """ + config.addinivalue_line('markers', + 'regression_test: test using the aiida-testing plugin for workflow regression tests') + + +def pytest_collection_modifyitems(session, config, items): + """After test collection modify collection. + + Skip regression test if aiida-tesing is not there + """ + import aiida + + skip_regression = pytest.mark.skip( + reason='Workflow regression test is skipped, because aiida-testing is not available') + aiida_version_skip = pytest.mark.skipif( + aiida.get_version().startswith('2.'), + reason='Workflow regression test is skipped, because aiida-testing is not compatible with AiiDA 2.0') + + regression_items = [item for item in items if 'regression_test' in item.keywords] + if not RUN_REGRESSION_TESTS: + for item in regression_items: + item.add_marker(skip_regression) + + for item in regression_items: + item.add_marker(aiida_version_skip) + + @pytest.fixture(scope='function') def fixture_sandbox(): """Return a `SandboxFolder`.""" @@ -58,6 +95,20 @@ def _fixture_code(entry_point_name): return _fixture_code +@pytest.fixture(name='test_file') +def test_file_fixture(): + """Test file fixture""" + + def _test_file(relative_path): + """ + Return path to file in the tests/files folder + Returns filesystem path + """ + return os.fspath(CONFTEST_LOCATION / 'files' / Path(relative_path)) + + return _test_file + + @pytest.fixture def generate_calc_job(): """Fixture to construct a new `CalcJob` instance and call `prepare_for_submission` for testing `CalcJob` classes. @@ -93,7 +144,7 @@ def flatten_inputs(inputs, prefix=''): """Flatten inputs recursively like :meth:`aiida.engine.processes.process::Process._flatten_inputs`.""" flat_inputs = [] for key, value in inputs.items(): - if isinstance(value, collections.Mapping): + if isinstance(value, Mapping): flat_inputs.extend(flatten_inputs(value, prefix=prefix + key + '__')) else: flat_inputs.append((prefix + key, value)) @@ -182,6 +233,56 @@ def _generate_structure(): return _generate_structure +@pytest.fixture +def generate_smco5_structure(): + """Return a `StructureData` representing SmCo5""" + + def _generate_structure(): + """Return a `StructureData` representing SmCo5""" + from aiida.orm import StructureData + import numpy as np + + a = 4.9679 + c = 3.9629 + cell = np.array([[a, 0.0, 0.0], [a * np.cos(2 * np.pi / 3), a * np.sin(2 * np.pi / 3), 0.0], [0.0, 0.0, c]]) + structure = StructureData(cell=cell) + structure.append_atom(position=[0.0, 0.0, 0.0], symbols='Sm', name='Sm') + structure.append_atom(position=np.array([1 / 3, 2 / 3, 0.0]) @ cell, symbols='Co', name='Co') + structure.append_atom(position=np.array([2 / 3, 1 / 3, 0.0]) @ cell, symbols='Co', name='Co') + structure.append_atom(position=np.array([0.0, 0.5, 0.5]) @ cell, symbols='Co', name='Co') + structure.append_atom(position=np.array([0.5, 0.0, 0.5]) @ cell, symbols='Co', name='Co') + structure.append_atom(position=np.array([0.5, 0.5, 0.5]) @ cell, symbols='Co', name='Co') + + return structure + + return _generate_structure + + +@pytest.fixture +def generate_retrieved_data(): + """ + Generate orm.FolderData for retrieved output + """ + + def _generate_retrieved_data(node, name, calc_type='fleur'): + """ + Generate FolderData for the retrieved output of the given node + """ + from aiida import orm + from aiida.common import LinkType + + basepath = os.path.dirname(os.path.abspath(__file__)) + filepath = os.path.join(basepath, 'parsers', 'fixtures', calc_type, name) + + retrieved = orm.FolderData() + retrieved.put_object_from_tree(filepath) + retrieved.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved') + retrieved.store() + return retrieved + + return _generate_retrieved_data + + @pytest.fixture def generate_kpoints_mesh(): """Return a `KpointsData` node.""" @@ -263,8 +364,8 @@ def inpxml_etree(): def _get_etree(path, return_schema=False): from lxml import etree - from masci_tools.io.parsers.fleur.fleur_schema import InputSchemaDict - with open(path, 'r') as inpxmlfile: + from masci_tools.io.parsers.fleur_schema import InputSchemaDict + with open(path) as inpxmlfile: tree = etree.parse(inpxmlfile) version = tree.getroot().attrib['fleurInputVersion'] schema_dict = InputSchemaDict.fromVersion(version) @@ -332,7 +433,7 @@ def _generate_workchain_base(exit_code=None, inputs=None, return_inputs=False): node.set_exit_status(exit_code.status) process.ctx.iteration = 1 - process.ctx.calculations = [node] + process.ctx.children = [node] return process @@ -370,7 +471,7 @@ def flatten_inputs(inputs, prefix=''): """Flatten inputs recursively like :meth:`aiida.engine.processes.process::Process._flatten_inputs`.""" flat_inputs = [] for key, value in inputs.items(): - if isinstance(value, collections.Mapping): + if isinstance(value, Mapping): flat_inputs.extend(flatten_inputs(value, prefix=prefix + key + '__')) else: flat_inputs.append((prefix + key, value)) @@ -481,7 +582,7 @@ def _read_dict_from_file(jsonfilepath): import json node_dict = {} - with open(jsonfilepath, 'r') as jfile: + with open(jsonfilepath) as jfile: node_dict = json.load(jfile) return node_dict @@ -567,80 +668,48 @@ def _generate_structure_cif(cif_filepath): @pytest.fixture(scope='function') -def create_or_fake_local_code(aiida_local_code_factory): +def inpgen_local_code(mock_code_factory, request): """ - Create or fake a local code. - This is old consider using mock-code_factory of aiida-testing instead + Create, inpgen code """ + #Adapted from shared_datadir of pytest-datadir to not use paths + #in the tmp copies created by pytest + data_dir = Path(os.path.join(request.fspath.dirname, 'calculations')) + if not data_dir.is_dir(): + data_dir.mkdir() - def _get_code(executable, exec_relpath, entrypoint): - from aiida.tools.importexport import import_data, export - from aiida.orm import load_node + InpgenCode = mock_code_factory(label='inpgen', + data_dir_abspath=data_dir, + entry_point='fleur.inpgen', + ignore_files=[ + '_aiidasubmit.sh', 'FleurInputSchema.xsd', 'scratch', 'usage.json', '*.config', + '*.econfig', 'struct.xsf' + ]) - _exe_path = os.path.abspath(exec_relpath) - - # if path is non existent, we create a dummy executable - # if all caches are there, it should run, like on a CI server - if not os.path.exists(_exe_path): - open(_exe_path, 'a').close() #pylint: disable=consider-using-with - - # make sure code is found in PATH - os.environ['PATH'] += ':' + _exe_path - - # get code using aiida_local_code_factory fixture - code = aiida_local_code_factory(entrypoint, executable) - - return code - - return _get_code + return InpgenCode @pytest.fixture(scope='function') -def inpgen_local_code(create_or_fake_local_code): - """ - Create, inpgen code - """ - executable = 'inpgen' # name of the inpgen executable - exec_rel_path = 'local_exe/' # location where it is found - entrypoint = 'fleur.inpgen' # entrypoint - # prepend text to be added before execution - inpgen_code = create_or_fake_local_code(executable, exec_rel_path, entrypoint) - return inpgen_code - - -@pytest.fixture(scope='function') -def fleur_local_code(create_or_fake_local_code): +def fleur_local_code(mock_code_factory, pytestconfig, request): """ Create or load Fleur code """ - executable = 'fleur' # name of the KKRhost executable - exec_rel_path = 'local_exe/' # location where it is found - entrypoint = 'fleur.fleur' # entrypoint - fleur_code = create_or_fake_local_code(executable, exec_rel_path, entrypoint) - - return fleur_code - - -@pytest.fixture(scope='function') -def clear_spec(): - """Ficture to delete the spec of workchains""" - from aiida_fleur.workflows.scf import FleurScfWorkChain - from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain - from aiida_fleur.workflows.eos import FleurEosWorkChain - - def clear_sp(): - # I do not fully comprehend why do we require this for a clean environment - if hasattr(FleurScfWorkChain, '_spec'): - # we require this as long we have mutable types as defaults, see aiidateam/aiida-core#3143 - # otherwise we will run into DbNode matching query does not exist - del FleurScfWorkChain._spec - if hasattr(FleurBaseWorkChain, '_spec'): - # we require this as long we have mutable types as defaults, see aiidateam/aiida-core#3143 - # otherwise we will run into DbNode matching query does not exist - del FleurBaseWorkChain._spec - if hasattr(FleurEosWorkChain, '_spec'): - del FleurEosWorkChain._spec - - clear_sp() - yield # test runs - clear_sp() + #Adapted from shared_datadir of pytest-datadir to not use paths + #in the tmp copies created by pytest + data_dir = Path(os.path.join(request.fspath.dirname, 'calculations')) + if not data_dir.is_dir(): + data_dir.mkdir() + + FleurCode = mock_code_factory(label='fleur', + data_dir_abspath=data_dir, + entry_point='fleur.fleur', + ignore_files=[ + '_aiidasubmit.sh', 'cdnc', 'out', 'FleurInputSchema.xsd', 'FleurOutputSchema.xsd', + 'cdn.hdf', 'usage.json', 'cdn*', 'mixing_history.*', 'juDFT_times.json', + '*.config', '*.econfig', 'struct*.xsf', 'band.gnu' + ]) + + if pytestconfig.getoption('--local-exe-hdf5'): + FleurCode.description = 'Local executable with HDF5' + + return FleurCode diff --git a/tests/data/__init__.py b/tests/data/__init__.py index e2f2a52cc..213434c7b 100644 --- a/tests/data/__init__.py +++ b/tests/data/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ''' AiiDA-FLEUR ''' diff --git a/tests/data/test_fleurinp.py b/tests/data/test_fleurinp.py index fa01ae524..404ae03ca 100644 --- a/tests/data/test_fleurinp.py +++ b/tests/data/test_fleurinp.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -12,7 +11,6 @@ ''' Contains extensive tests for the FleurinpData structure of AiiDA-Fleur ''' -from __future__ import absolute_import import os import pytest diff --git a/tests/data/test_fleurinpmodifier.py b/tests/data/test_fleurinpmodifier.py index 07363f5db..4a2331c0e 100644 --- a/tests/data/test_fleurinpmodifier.py +++ b/tests/data/test_fleurinpmodifier.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -11,7 +10,6 @@ ############################################################################### ''' Contains tests for modifing FleurinpData with Fleurinpmodifier ''' -from __future__ import absolute_import import os import pytest from aiida_fleur.data.fleurinpmodifier import FleurinpModifier @@ -56,7 +54,7 @@ def test_fleurinp_modifier1(create_fleurinp): fm.set_inpchanges({'dos': True, 'Kmax': 3.9}) fm.undo(revert_all=True) changes = fm.changes() - assert changes == [] + assert len(changes) == 0 def test_fleurinp_modifier2(create_fleurinp, inpxml_etree, eval_xpath): diff --git a/tests/files/inpxml/FePt/generate_inp.py b/tests/files/inpxml/FePt/generate_inp.py index 71a42f0d6..4394b4504 100644 --- a/tests/files/inpxml/FePt/generate_inp.py +++ b/tests/files/inpxml/FePt/generate_inp.py @@ -1,7 +1,7 @@ -# -*- coding: utf-8 -*- """Helper for regenerating inp.xml files """ from aiida import load_profile + load_profile() from aiida.orm import load_node diff --git a/tests/files/inpxml/Si/inp.xml b/tests/files/inpxml/Si/inp.xml index 4d34c362a..004734eb6 100644 --- a/tests/files/inpxml/Si/inp.xml +++ b/tests/files/inpxml/Si/inp.xml @@ -1,91 +1,335 @@ - + - Si, alpha silicon, bulk, delta project + alpha Si - - + + - - - - + + .0000000000 .0000000000 .0000000000 - - + + + + + + - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + 1 0 0 .0000000000 @@ -328,41 +572,64 @@ 1 1 1 .5000000000 - + - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 - - + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + - + 1.000/8.000 1.000/8.000 1.000/8.000 -1.000/8.000 -1.000/8.000 -1.000/8.000 - + - + - - + + - + + + - + - + + + diff --git a/tests/local_exe/fleur b/tests/local_exe/fleur deleted file mode 100755 index da6a9fcd1..000000000 Binary files a/tests/local_exe/fleur and /dev/null differ diff --git a/tests/local_exe/inpgen b/tests/local_exe/inpgen deleted file mode 100755 index b793f237b..000000000 Binary files a/tests/local_exe/inpgen and /dev/null differ diff --git a/tests/migrate_exports.py b/tests/migrate_exports.py index 72f9bda0b..cc086e58e 100644 --- a/tests/migrate_exports.py +++ b/tests/migrate_exports.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ''' This small dirty scripts helps to migrate aiida exports files produced by tests prob works only under linux. cleans data_dir, workflows/caches @@ -17,5 +16,5 @@ infile_old = 'old_' + infile shutil.move(dirs + infile, dirs + infile_old) #subprocess.run(["", "]) - os.system('verdi export migrate {} {}'.format(dirs + infile_old, dirs + infile)) + os.system(f'verdi export migrate {dirs + infile_old} {dirs + infile}') #os.system("ls {} {}".format(dirs+infile_old, dirs+infile)) diff --git a/tests/parsers/__init__.py b/tests/parsers/__init__.py index e2f2a52cc..213434c7b 100644 --- a/tests/parsers/__init__.py +++ b/tests/parsers/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ''' AiiDA-FLEUR ''' diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/inp.xml b/tests/parsers/fixtures/inpgen/unknown_profile/inp.xml similarity index 100% rename from tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/inp.xml rename to tests/parsers/fixtures/inpgen/unknown_profile/inp.xml diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out b/tests/parsers/fixtures/inpgen/unknown_profile/out similarity index 100% rename from tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out rename to tests/parsers/fixtures/inpgen/unknown_profile/out diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/out.error b/tests/parsers/fixtures/inpgen/unknown_profile/out.error similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/out.error rename to tests/parsers/fixtures/inpgen/unknown_profile/out.error diff --git a/tests/parsers/fixtures/inpgen/unknown_profile/shell.out b/tests/parsers/fixtures/inpgen/unknown_profile/shell.out new file mode 100644 index 000000000..2d20238e5 --- /dev/null +++ b/tests/parsers/fixtures/inpgen/unknown_profile/shell.out @@ -0,0 +1,17 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + NOTE: right now the "-profile" option is under development and experimental. + Could not find profile non_existent. Using default profile. + Processing k-point string: + Generating default k-point set + 8 8 8 512 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default MESH 60 8 x 8 x 8 + path-2 PATH 240 X - K - g - L - W - X - g + ================================================================================ + Usage data sending failed diff --git a/tests/parsers/test_fleur_parser.py b/tests/parsers/test_fleur_parser.py index 5f5b3ca98..f00a0efef 100644 --- a/tests/parsers/test_fleur_parser.py +++ b/tests/parsers/test_fleur_parser.py @@ -1,7 +1,5 @@ -# -*- coding: utf-8 -*- ''' Contains tests for the fleur parser and its routines. ''' -from __future__ import absolute_import import os import pytest import math @@ -16,44 +14,19 @@ TEST_INP_XML_PATH1 = os.path.join(aiida_path, '../tests/parsers/fixtures/fleur/relax/inp.xml') -def test_fleurparse_relax_file(): +def test_fleurparse_relax_file(test_file): """Test if parsing of a given relax.xml file is successfull""" from aiida_fleur.parsers.fleur import parse_relax_file - from masci_tools.io.parsers.fleur.fleur_schema import InputSchemaDict + from masci_tools.io.parsers.fleur_schema import InputSchemaDict from aiida.orm import Dict schema_dict = InputSchemaDict.fromVersion('0.34') - filename = os.path.abspath('./files/relaxxml/Fe_relax.xml') - with open(filename, 'r') as relaxfile: + with open(test_file('relaxxml/Fe_relax.xml')) as relaxfile: result = parse_relax_file(relaxfile, schema_dict) assert isinstance(result, Dict) assert result.get_dict() != {} -# parse_dos_file, test for different dos files with spin and without -@pytest.mark.skip(reason='Test is not implemented') -def test_parse_dos_file(): - """ - test for the fleur dos file parser. test if right output, datastructures are produced without error - """ - from aiida_fleur.parsers.fleur import parse_dos_file - # test if array data is prodcued without error - assert False - - -# parse_bands_file -@pytest.mark.skip(reason='Test is not implemented') -def test_parse_bands_file(): - """ - test for band file parse routine. - """ - - from aiida_fleur.parsers.fleur import parse_bands_file - - # test if a bandsdata object is produced - assert False - - # test the full parser itself. on all kinds of different output files. # test if the right aiida datastructures are produced for different output diff --git a/tests/parsers/test_fleur_parser/test_fleur_parser_default_full.yml b/tests/parsers/test_fleur_parser/test_fleur_parser_default_full.yml index 62684ca6e..b077387ac 100644 --- a/tests/parsers/test_fleur_parser/test_fleur_parser_default_full.yml +++ b/tests/parsers/test_fleur_parser/test_fleur_parser_default_full.yml @@ -44,7 +44,7 @@ output_parameters: parser_debug: [] parser_errors: [] parser_info: - - Masci-Tools Fleur out.xml Parser v0.5.0 + - Masci-Tools Fleur out.xml Parser v0.7.0 - 'Found fleur out file with the versions out: 0.31; inp: 0.31' - 'The following defined constants were found: {''Pi'': 3.141592653589793, ''Deg'': 0.017453292519943295, ''Ang'': 1.889726124772898, ''nm'': 18.89726124772898, ''pm'': @@ -66,5 +66,7 @@ output_parameters: spin_dependent_charge_total: 28.0 sum_of_eigenvalues: -316.6406982605 total_charge: 27.9999999876 + ts_energy: 0.0 + ts_energy_units: eV walltime: 4 walltime_units: seconds diff --git a/tests/parsers/test_fleur_parser/test_fleur_parser_relax.yml b/tests/parsers/test_fleur_parser/test_fleur_parser_relax.yml index bde767bfa..5e5f4de82 100644 --- a/tests/parsers/test_fleur_parser/test_fleur_parser_relax.yml +++ b/tests/parsers/test_fleur_parser/test_fleur_parser_relax.yml @@ -54,7 +54,7 @@ output_parameters: parser_debug: [] parser_errors: [] parser_info: - - Masci-Tools Fleur out.xml Parser v0.5.0 + - Masci-Tools Fleur out.xml Parser v0.7.0 - 'Found fleur out file with the versions out: 0.31; inp: 0.31' - 'The following defined constants were found: {''Pi'': 3.141592653589793, ''Deg'': 0.017453292519943295, ''Ang'': 1.889726124772898, ''nm'': 18.89726124772898, ''pm'': @@ -72,6 +72,8 @@ output_parameters: \ 'kPointList', attribute 'posScale': The attribute 'posScale' is not allowed.\ \ \nLine 172: Element 'spinDependentCharge': This element is not expected. Expected\ \ is ( iteration ). \n" + - No text found for tag absPos + - No text found for tag relPos relax_atom_positions: - - 0.0 - 0.0 @@ -94,6 +96,8 @@ output_parameters: spin_dependent_charge_total: 2.0000006 sum_of_eigenvalues: -0.747242106 total_charge: 2.0000005869 + ts_energy: 0.0 + ts_energy_units: eV walltime: 10290 walltime_units: seconds relax_parameters: diff --git a/tests/parsers/test_inpgen_parser.py b/tests/parsers/test_inpgen_parser.py index d70ab37ff..7efa03f77 100644 --- a/tests/parsers/test_inpgen_parser.py +++ b/tests/parsers/test_inpgen_parser.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ''' Contains tests for the inpgen parser and its routines. ''' # TODO: implement all @@ -114,4 +113,25 @@ def test_inpgen_parser_nonvalid_inpxml(fixture_localhost, generate_parser, gener assert 'fleurinpData' not in results +def test_inpgen_parser_unknown_profile(fixture_localhost, generate_parser, generate_calc_job_node, generate_structure): + """ + Default inpgen parser test of a failed inpgen calculation with a unknown profile. + """ + + name = 'unknown_profile' + entry_point_calc_job = 'fleur.inpgen' + entry_point_parser = 'fleur.fleurinpgenparser' + + inputs = AttributeDict({'structure': generate_structure(), 'metadata': {}}) + node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, inputs, store=True) + parser = generate_parser(entry_point_parser) + results, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_UNKNOWN_PROFILE.status + assert 'non_existent' in calcfunction.exit_message + assert 'fleurinpData' not in results + + # TODO test multi files, enpara, kpts, relax.xml nnmpmat ... diff --git a/tests/run.sh b/tests/run.sh index c05648664..339fd7c49 100755 --- a/tests/run.sh +++ b/tests/run.sh @@ -1,4 +1,4 @@ #!/usr/bin/env sh -export AIIDA_PATH='.'; +export AIIDA_PATH=$(pwd); mkdir -p '.aiida'; pytest --mpl -vs $@ diff --git a/tests/run_all.sh b/tests/run_all.sh index fe9ffc637..86e782876 100755 --- a/tests/run_all.sh +++ b/tests/run_all.sh @@ -1,6 +1,6 @@ #!/usr/bin/env sh -export AIIDA_PATH='.'; +export AIIDA_PATH=$(pwd); mkdir -p '.aiida'; #pytest -sv #pytest -v -pytest --mpl +pytest --mpl $@ diff --git a/tests/run_all_cov.sh b/tests/run_all_cov.sh index ee8291f0b..b336481dc 100755 --- a/tests/run_all_cov.sh +++ b/tests/run_all_cov.sh @@ -1,9 +1,9 @@ #!/usr/bin/env sh -export AIIDA_PATH='.'; +export AIIDA_PATH=$(pwd); mkdir -p '.aiida'; #pytest -sv #pytest -v -pytest --mpl --cov-report=xml --cov=aiida_fleur --cov=tests +pytest --mpl --cov-report=xml --cov=aiida_fleur --cov=tests $@ #pytest --cov-report=html --cov=aiida_fleur #pytest --cov-report=html --cov=aiida_fleur -vv -rXxs -x diff --git a/tests/run_all_cov_show.sh b/tests/run_all_cov_show.sh index 3cd2e30a1..62da51034 100755 --- a/tests/run_all_cov_show.sh +++ b/tests/run_all_cov_show.sh @@ -1,9 +1,9 @@ #!/usr/bin/env sh -export AIIDA_PATH='.'; +export AIIDA_PATH=$(pwd); mkdir -p '.aiida'; #pytest -sv #pytest -v -pytest --mpl --cov-report=term-missing:skip-covered --cov=aiida_fleur --cov=tests +pytest --mpl --cov-report=term-missing:skip-covered --cov=aiida_fleur --cov=tests $@ #pytest --cov-report=html --cov=aiida_fleur #pytest --cov-report=html --cov=aiida_fleur -vv -rXxs -x diff --git a/tests/test_calcfunctions_immutabledefaults.py b/tests/test_calcfunctions_immutabledefaults.py index c5a643646..cce30fa1a 100644 --- a/tests/test_calcfunctions_immutabledefaults.py +++ b/tests/test_calcfunctions_immutabledefaults.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -60,8 +59,6 @@ def test_check_immutable_defaults(): defaults = get_default_args(calcf) for key, val in defaults.items(): if not isinstance(val, immutable): - message = ('Default value of calcfunction not immutable: \n' - 'function: {}\n' - 'kwarg: {} : {}'.format(calcf, key, val)) + message = f'Default value of calcfunction not immutable: \nfunction: {calcf}\nkwarg: {key} : {val}' # Add reason explaination, https://github.com/JuDFTteam/aiida-fleur/issues/85 assert False, message diff --git a/tests/test_entrypoints.py b/tests/test_entrypoints.py index e3dd126f9..637077e22 100644 --- a/tests/test_entrypoints.py +++ b/tests/test_entrypoints.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,7 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains smoke tests for all aiida-fleur entry points ''' -from __future__ import absolute_import import pytest @@ -173,3 +171,10 @@ def test_fleur_orbcontrol_wc_entry_point(self): workflow = WorkflowFactory('fleur.orbcontrol') assert workflow == FleurOrbControlWorkChain + + def test_fleur_cfcoeff_wc_entry_point(self): + from aiida.plugins import WorkflowFactory + from aiida_fleur.workflows.cfcoeff import FleurCFCoeffWorkChain + + workflow = WorkflowFactory('fleur.cfcoeff') + assert workflow == FleurCFCoeffWorkChain diff --git a/tests/test_workflows_builder_init.py b/tests/test_workflows_builder_init.py index 3dae70f77..673364c08 100644 --- a/tests/test_workflows_builder_init.py +++ b/tests/test_workflows_builder_init.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -13,7 +12,6 @@ Contains smoke tests for all workchains of aiida-fleur, checks if builderis from aiida-core gets the correct class. ''' -from __future__ import absolute_import import pytest @@ -166,3 +164,11 @@ def test_fleur_orbcontrol_wc_init(self): from aiida_fleur.workflows.orbcontrol import FleurOrbControlWorkChain builder = FleurOrbControlWorkChain.get_builder() + + def test_fleur_cfcoeff_wc_init(self): + """ + Test the interface of the cfcoeff workchain + """ + from aiida_fleur.workflows.cfcoeff import FleurCFCoeffWorkChain + + builder = FleurCFCoeffWorkChain.get_builder() diff --git a/tests/tools/__init__.py b/tests/tools/__init__.py index 6e91f601d..71ba092a1 100644 --- a/tests/tools/__init__.py +++ b/tests/tools/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/tools/test_StructureData_util.py b/tests/tools/test_StructureData_util.py index 342bfdeaa..4660f7fe1 100644 --- a/tests/tools/test_StructureData_util.py +++ b/tests/tools/test_StructureData_util.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,7 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains tests for StructureData util ''' -from __future__ import absolute_import import pytest import numpy as np @@ -873,7 +871,7 @@ def test_get_layers(generate_film_structure): np.array([[0.00000000, 0., 0.00000000], [1.41421356, 2., 1.41421356], [-0.0000000, 0., 2.82842712], [1.41421356, 2., 4.24264069], [-0.0000000, 0., 5.65685425]]), np.array([[0., 0., 0.], [2., 2., 2.], [0., 0., 4.], [2., 2., 6.], [0., 0., 8.], [2., 2., 10.]]), - np.array([[2., 2.82842712, 0], [0., 0., -0.], [2., 0, 2.82842712], [0, 2.82842712, 2.82842712], [-0, 0, 5.65685425], + np.array([[0., 0., -0.], [2., 2.82842712, 0], [2., 0, 2.82842712], [0, 2.82842712, 2.82842712], [-0, 0, 5.65685425], [2., 2.82842712, 5.65685425], [2., 0, 8.48528137], [-0., 2.82842712, 8.48528137]]) ] @@ -1061,3 +1059,30 @@ def test_create_all_slabs(generate_structure): (2, 0, -1), (2, -1, -1)] for key, film_struc in film_strucs.items(): assert isinstance(film_struc, StructureData) + + +def test_replace_element(generate_structure): + from aiida_fleur.tools.StructureData_util import replace_element + from aiida.orm import Bool, Dict + + structure = generate_structure() + + result = replace_element(structure, Dict(dict={'Si': 'Y'})) + + assert result['replaced_all'].kinds[0].symbols[0] == 'Y' + + result = replace_element(structure, Dict(dict={'Si': 'Y'}), replace_all=Bool(False)) + + assert result['replaced_Si_Y_site_0'].kinds[0].symbols[0] == 'Y' + assert result['replaced_Si_Y_site_0'].kinds[1].symbols[0] == 'Si' + assert result['replaced_Si_Y_site_1'].kinds[0].symbols[0] == 'Si' + assert result['replaced_Si_Y_site_1'].kinds[1].symbols[0] == 'Y' + + +def test_get_atomtype_site_symmetry(generate_structure): + from aiida_fleur.tools.StructureData_util import get_atomtype_site_symmetry + + structure = generate_structure() + result = get_atomtype_site_symmetry(structure) + + assert result == ['-43m'] diff --git a/tests/tools/test_common_aiida.py b/tests/tools/test_common_aiida.py index 2eb4e38cd..b1b135eb3 100644 --- a/tests/tools/test_common_aiida.py +++ b/tests/tools/test_common_aiida.py @@ -1,8 +1,5 @@ -# -*- coding: utf-8 -*- '''Contains tests for functions in common_aiida''' -from __future__ import absolute_import - import os import json import pytest @@ -108,7 +105,7 @@ def test_import_extras(temp_dir, capsys): import_extras(empty_file) captured = capsys.readouterr() - assert captured.out == ('The file has to be loadable by json. i.e json format' ' (which it is not).\n') + assert captured.out == ('The file has to be loadable by json. i.e json format (which it is not).\n') ''' diff --git a/tests/tools/test_common_fleur_wf.py b/tests/tools/test_common_fleur_wf.py index f9fac3648..06cf358c7 100644 --- a/tests/tools/test_common_fleur_wf.py +++ b/tests/tools/test_common_fleur_wf.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,7 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### '''Contains tests for workfunction helpers in common_fleur_wf.py''' -from __future__ import absolute_import import pytest import os @@ -54,7 +52,6 @@ def test_get_inputs_fleur(): 'test': 1 }, 'add_comp_para': { - 'serial': False, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 @@ -74,6 +71,7 @@ def test_get_inputs_fleur(): assert results['add_comp_para']['only_even_MPI'] is False assert results['add_comp_para']['max_queue_nodes'] == 20 assert results['add_comp_para']['max_queue_wallclock_sec'] == 86400 + assert not results['clean_workdir'] assert out_options == {'custom_scheduler_commands': 'test_command', 'withmpi': True} assert out_settings == {'test': 1} @@ -82,10 +80,10 @@ def test_get_inputs_fleur(): 'remote': 'remote', 'fleurinp': 'fleurinp', 'options': { + 'withmpi': False, 'custom_scheduler_commands': 'test_command' }, 'add_comp_para': { - 'serial': True, 'only_even_MPI': False, 'max_queue_nodes': 20, 'max_queue_wallclock_sec': 86400 diff --git a/tests/tools/test_common_fleur_wf_util.py b/tests/tools/test_common_fleur_wf_util.py index e375dff32..7a71b082c 100644 --- a/tests/tools/test_common_fleur_wf_util.py +++ b/tests/tools/test_common_fleur_wf_util.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,7 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### '''Contains tests for various functions in common_fleur_wf_util.py''' -from __future__ import absolute_import import pytest import numpy as np @@ -165,9 +163,9 @@ def test_check_eos_energies(): energylist = [-1, -2, -3, -2, -2, -3, -2, -1] abnormality, abnormalityindexlist = check_eos_energies(energylist) assert not abnormality - assert abnormalityindexlist == [] + assert len(abnormalityindexlist) == 0 energylist = [-1, -2, -3, -4, -5, -3, -2, -1] abnormality, abnormalityindexlist = check_eos_energies(energylist) assert not abnormality - assert abnormalityindexlist == [] + assert len(abnormalityindexlist) == 0 diff --git a/tests/tools/test_create_corehole.py b/tests/tools/test_create_corehole.py index d1f27c04c..87c23c19a 100644 --- a/tests/tools/test_create_corehole.py +++ b/tests/tools/test_create_corehole.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/tools/test_create_kpoints_from_distance.py b/tests/tools/test_create_kpoints_from_distance.py index 925c2407e..4def80311 100644 --- a/tests/tools/test_create_kpoints_from_distance.py +++ b/tests/tools/test_create_kpoints_from_distance.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -26,6 +25,17 @@ def test_create_kpoints_from_distance_no_para(generate_structure): assert result_para.get_dict() == wanted_result +def test_create_kpoints_from_distance_gamma(generate_structure): + """Test mesh generation of create_kpoints_from_distance_parameter without calc_parameter input""" + + wanted_result = {'kpt': {'div1': 23, 'div2': 23, 'div3': 23, 'gamma': True}} + structure = generate_structure() + cf_para = Dict(dict={'distance': 0.1, 'force_parity': True, 'force_odd': True, 'include_gamma': True}) + result_para = create_kpoints_from_distance_parameter(structure, cf_para, calc_parameters=None) + + assert result_para.get_dict() == wanted_result + + def test_create_kpoints_from_distance_with_para(generate_structure): """Test mesh generation of create_kpoints_from_distance_parameter with calc_parameter input""" diff --git a/tests/tools/test_data_handling.py b/tests/tools/test_data_handling.py index 7330b94d7..b013afe27 100644 --- a/tests/tools/test_data_handling.py +++ b/tests/tools/test_data_handling.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/tools/test_dict_util.py b/tests/tools/test_dict_util.py index d848a6fd2..867e5f6b9 100644 --- a/tests/tools/test_dict_util.py +++ b/tests/tools/test_dict_util.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,7 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains tests for routines in dict_util ''' -from __future__ import absolute_import import pytest inputs = [({ diff --git a/tests/tools/test_element_econfig_list.py b/tests/tools/test_element_econfig_list.py index 02719834d..f5d7eb2e7 100644 --- a/tests/tools/test_element_econfig_list.py +++ b/tests/tools/test_element_econfig_list.py @@ -1,6 +1,4 @@ -# -*- coding: utf-8 -*- ''' Contains tests for reading and modification of econfigurations ''' -from __future__ import absolute_import def test_get_econfig_W(): diff --git a/tests/tools/test_extract_corelevels.py b/tests/tools/test_extract_corelevels.py index 7b173477d..e404ab823 100644 --- a/tests/tools/test_extract_corelevels.py +++ b/tests/tools/test_extract_corelevels.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,23 +9,21 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### '''Contains tests for routines in extract_corelevels.''' -from __future__ import absolute_import import pytest -#class test_extract_corelevels(): - # TODO: test in general more results outcome. -def test_extract_corelevels_outfile_allfiles(): +def test_extract_corelevels_outfile_allfiles(test_file): """ Extracts corelevels and atomtype imformation from example out.xml file """ from aiida_fleur.tools.extract_corelevels import extract_corelevels - outxmlfiles = get_example_outxml_files() + outxmlfiles = get_example_outxml_files(test_file('outxml')) for outfile in outxmlfiles: - corelevel, atomtypes = extract_corelevels(outfile) + with pytest.deprecated_call(): + corelevel, atomtypes = extract_corelevels(outfile) assert bool(corelevel) assert bool(atomtypes) @@ -78,12 +75,10 @@ def test_clsshifts_to_be_interface(): #Warning: Reference corelevel '4f5/2' for element: 'W' not given. I ignore these. -def get_example_outxml_files(): +def get_example_outxml_files(folder_path): """ helper. returns all the realativ paths to the example out.xml files. """ from os import listdir from os.path import join - # from top test folder - folder_path = './files/outxml/' return [join(folder_path, outfile) for outfile in listdir(folder_path) if outfile.endswith('.xml')] diff --git a/tests/tools/test_io_routines.py b/tests/tools/test_io_routines.py index 38d26b96c..e426c371c 100644 --- a/tests/tools/test_io_routines.py +++ b/tests/tools/test_io_routines.py @@ -1,7 +1,5 @@ -# -*- coding: utf-8 -*- ''' Contains Tests of io routines within aiida-fleur. ''' -from __future__ import absolute_import import pytest @@ -21,7 +19,7 @@ def test_write_results_to_file_interface(): destination = './outputfiletest' write_results_to_file(inputhead, data, destination=destination) isfile_ = isfile(abspath('./outputfiletest')) - with open(destination, 'r') as test_file: + with open(destination) as test_file: content = test_file.read() content_exp = 'head\n1.00000000 3.00000000\n2.00000000 4.00000000\n' @@ -45,20 +43,18 @@ def test_write_xps_spectra_datafile_interface(): assert False -def test_compress_fleuroutxml(eval_xpath): +def test_compress_fleuroutxml(eval_xpath, test_file): """ test the compress_fleuroutxml function, checks if right number of iterations is kept, or deleted. Further checks if new file is written and if eigenvalues are deleted. """ - - from os.path import abspath, isfile - from os import remove + import os from lxml import etree from aiida_fleur.tools.io_routines import compress_fleuroutxml - testfilepath = abspath('./files/outxml/BeTi_out.xml') + testfilepath = test_file('outxml/BeTi_out.xml') dest_path = testfilepath.replace('.xml', '_test.xml') - testfilepath_broken = abspath('./files/outxml/special/broken_first_BeTi_out.xml') + testfilepath_broken = test_file('outxml/special/broken_first_BeTi_out.xml') dest_path2 = testfilepath_broken.replace('.xml', '_test.xml') niter_file = 19 xpath_iter = '/fleurOutput/scfLoop/iteration' @@ -75,11 +71,10 @@ def get_npath(filepath, xpath): # test new file exists, and right number of iteration, eig del compress_fleuroutxml(testfilepath, dest_file_path=dest_path, iterations_to_keep=15) - isfile_ = isfile(abspath(dest_path)) niter1 = get_npath(dest_path, xpath_iter) neig = get_npath(dest_path, xpath_eig) - assert isfile # check outfile + assert os.path.isfile(dest_path) # check outfile assert niter1 == 15 # check if 15 iterations are kept assert neig == 0 # check if eigenvalues del @@ -89,14 +84,16 @@ def get_npath(filepath, xpath): assert niter2 == 1 # check of only one iteration kept # test if more iteration given then in file should change nothing - compress_fleuroutxml(testfilepath, dest_file_path=dest_path, iterations_to_keep=25) + with pytest.warns(UserWarning, match='iterations_to_keep is larger then the number of iterations'): + compress_fleuroutxml(testfilepath, dest_file_path=dest_path, iterations_to_keep=25) niter3 = get_npath(dest_path, xpath_iter) assert niter3 == niter_file # check if no iteration deleted # test if broken file will not generate an error - compress_fleuroutxml(testfilepath_broken, dest_file_path=dest_path2, iterations_to_keep=25) + with pytest.warns(UserWarning, match='The out.xml file is broken'): + compress_fleuroutxml(testfilepath_broken, dest_file_path=dest_path2, iterations_to_keep=25) # cleanup - remove(dest_path) - remove(dest_path2) + os.remove(dest_path) + os.remove(dest_path2) diff --git a/tests/tools/test_merge_parameter.py b/tests/tools/test_merge_parameter.py index 9fb0e5c7f..288538a49 100644 --- a/tests/tools/test_merge_parameter.py +++ b/tests/tools/test_merge_parameter.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/tools/test_plot_fleur.py b/tests/tools/test_plot_fleur.py index d592ab56b..984890a8f 100644 --- a/tests/tools/test_plot_fleur.py +++ b/tests/tools/test_plot_fleur.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -21,17 +20,17 @@ import aiida_fleur import matplotlib.pyplot as plt import matplotlib + matplotlib.use('Agg') @pytest.mark.mpl_image_compare(baseline_dir='test_plot_fleur') -def test_plot_fleur_single_scf_wc_matplotlib(read_dict_from_file): +def test_plot_fleur_single_scf_wc_matplotlib(read_dict_from_file, test_file): """ Test of visualization of single SCF workchain with matplotlib """ - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_scf_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_scf_wc_para.json') + out_node_scf_path = test_file('jsons/fleur_output_scf_wc_para.json') plt.gcf().clear() @@ -43,15 +42,14 @@ def test_plot_fleur_single_scf_wc_matplotlib(read_dict_from_file): return plt.gcf() -def test_plot_fleur_single_scf_wc_bokeh(read_dict_from_file, check_bokeh_plot): +def test_plot_fleur_single_scf_wc_bokeh(read_dict_from_file, check_bokeh_plot, test_file): """ Test of visualization of single SCF workchain with bokeh """ pytest.importorskip('bokeh') from bokeh.layouts import gridplot # pylint: disable=import-error - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_scf_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_scf_wc_para.json') + out_node_scf_path = test_file('jsons/fleur_output_scf_wc_para.json') scf_output = orm.Dict(dict=read_dict_from_file(out_node_scf_path), label='output_scf_wc_para') @@ -64,13 +62,11 @@ def test_plot_fleur_single_scf_wc_bokeh(read_dict_from_file, check_bokeh_plot): @pytest.mark.mpl_image_compare(baseline_dir='test_plot_fleur') -def test_plot_fleur_multiple_scf_wc_matplotlib(read_dict_from_file): +def test_plot_fleur_multiple_scf_wc_matplotlib(read_dict_from_file, test_file): """ Test of visualization of single SCF workchain with matplotlib """ - - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_scf_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_scf_wc_para.json') + out_node_scf_path = test_file('jsons/fleur_output_scf_wc_para.json') plt.gcf().clear() @@ -84,15 +80,14 @@ def test_plot_fleur_multiple_scf_wc_matplotlib(read_dict_from_file): return fig -def test_plot_fleur_multiple_scf_wc_bokeh(read_dict_from_file, check_bokeh_plot): +def test_plot_fleur_multiple_scf_wc_bokeh(read_dict_from_file, check_bokeh_plot, test_file): """ Test of visualization of single SCF workchain with bokeh """ pytest.importorskip('bokeh') from bokeh.layouts import gridplot # pylint: disable=import-error - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_scf_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_scf_wc_para.json') + out_node_scf_path = test_file('jsons/fleur_output_scf_wc_para.json') scf_output = orm.Dict(dict=read_dict_from_file(out_node_scf_path), label='output_scf_wc_para') @@ -105,13 +100,12 @@ def test_plot_fleur_multiple_scf_wc_bokeh(read_dict_from_file, check_bokeh_plot) @pytest.mark.mpl_image_compare(baseline_dir='test_plot_fleur') -def test_plot_fleur_single_eos_wc_matplotlib(read_dict_from_file): +def test_plot_fleur_single_eos_wc_matplotlib(read_dict_from_file, test_file): """ Test of visualization of single SCF workchain with matplotlib """ - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_eos_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_eos_wc_para.json') + out_node_eos_path = test_file('jsons/fleur_output_eos_wc_para.json') plt.gcf().clear() @@ -124,14 +118,13 @@ def test_plot_fleur_single_eos_wc_matplotlib(read_dict_from_file): return plt.gcf() -def test_plot_fleur_single_eos_wc_bokeh(read_dict_from_file, check_bokeh_plot): +def test_plot_fleur_single_eos_wc_bokeh(read_dict_from_file, check_bokeh_plot, test_file): """ Test of visualization of single SCF workchain with bokeh """ pytest.importorskip('bokeh') - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_eos_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_eos_wc_para.json') + out_node_eos_path = test_file('jsons/fleur_output_eos_wc_para.json') eos_output = orm.Dict(dict=read_dict_from_file(out_node_eos_path), label='output_eos_wc_para') @@ -142,13 +135,12 @@ def test_plot_fleur_single_eos_wc_bokeh(read_dict_from_file, check_bokeh_plot): @pytest.mark.mpl_image_compare(baseline_dir='test_plot_fleur') -def test_plot_fleur_multiple_eos_wc_matplotlib(read_dict_from_file): +def test_plot_fleur_multiple_eos_wc_matplotlib(read_dict_from_file, test_file): """ Test of visualization of single SCF workchain with matplotlib """ - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_eos_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_eos_wc_para.json') + out_node_eos_path = test_file('jsons/fleur_output_eos_wc_para.json') plt.gcf().clear() @@ -160,14 +152,13 @@ def test_plot_fleur_multiple_eos_wc_matplotlib(read_dict_from_file): return plt.gcf() -def test_plot_fleur_multiple_eos_wc_bokeh(read_dict_from_file, check_bokeh_plot): +def test_plot_fleur_multiple_eos_wc_bokeh(read_dict_from_file, check_bokeh_plot, test_file): """ Test of visualization of single SCF workchain with bokeh """ pytest.importorskip('bokeh') - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_eos_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_output_eos_wc_para.json') + out_node_eos_path = test_file('jsons/fleur_output_eos_wc_para.json') eos_output = orm.Dict(dict=read_dict_from_file(out_node_eos_path), label='output_eos_wc_para') @@ -177,26 +168,24 @@ def test_plot_fleur_multiple_eos_wc_bokeh(read_dict_from_file, check_bokeh_plot) check_bokeh_plot(p_eos[0]) -def test_plot_fleur_single_invalid_node(read_dict_from_file): +def test_plot_fleur_single_invalid_node(read_dict_from_file, test_file): """ Test that plot_fleur raises for non-workchain nodes """ - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_outputpara.json') + out_node_path = test_file('jsons/fleur_outputpara.json') fleur_outputnode = orm.Dict(dict=read_dict_from_file(out_node_path), label='output_para') with pytest.raises(ValueError, match=r'Sorry, I do not know how to visualize'): plot_fleur(fleur_outputnode, show=False) -def test_plot_fleur_mulitple_invalid_node(read_dict_from_file): +def test_plot_fleur_mulitple_invalid_node(read_dict_from_file, test_file): """ Test that plot_fleur raises for non-workchain nodes """ - aiida_path = os.path.dirname(aiida_fleur.__file__) - out_node_path = os.path.join(aiida_path, '../tests/files/jsons/fleur_outputpara.json') + out_node_path = test_file('jsons/fleur_outputpara.json') fleur_outputnode = orm.Dict(dict=read_dict_from_file(out_node_path), label='output_para') with pytest.warns(UserWarning, match=r'Sorry, I do not know how to visualize'): diff --git a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_eos_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_eos_wc_bokeh.yml index de15ae356..e6f68359f 100644 --- a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_eos_wc_bokeh.yml +++ b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_eos_wc_bokeh.yml @@ -1,9 +1,7 @@ roots: references: - - attributes: {} - type: BasicTickFormatter - - attributes: {} - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTickFormatter - attributes: axis_label: Relative Volume axis_label_text_font_size: @@ -30,10 +28,8 @@ roots: ticker: type: BasicTicker type: LinearAxis - - attributes: {} - type: BasicTicker - - attributes: {} - type: BasicTicker + - type: BasicTicker + - type: BasicTicker - attributes: ticker: type: BasicTicker @@ -89,12 +85,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: energy_0 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -103,12 +96,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: energy_1 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -117,12 +107,9 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: energy_0 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -131,25 +118,16 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: energy_1 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer - - attributes: {} - type: CrosshairTool + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -160,7 +138,6 @@ roots: - '@energy_0' type: HoverTool - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -226,12 +203,9 @@ roots: y: field: energy_1 type: Line - - attributes: {} - type: LinearScale - - attributes: {} - type: LinearScale - - attributes: {} - type: PanTool + - type: LinearScale + - type: LinearScale + - type: PanTool - attributes: fill_alpha: value: 0.5 @@ -251,16 +225,12 @@ roots: ys_units: screen type: PolyAnnotation - attributes: - callback: null overlay: type: PolyAnnotation type: PolySelectTool - - attributes: {} - type: RedoTool - - attributes: {} - type: ResetTool - - attributes: {} - type: SaveTool + - type: RedoTool + - type: ResetTool + - type: SaveTool - attributes: fill_color: value: '#1f77b4' @@ -321,16 +291,11 @@ roots: y: field: energy_1 type: Scatter - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: - callback: null + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - attributes: data: energy_1: __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= @@ -348,7 +313,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: energy_1: __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= @@ -366,7 +330,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: energy_0: __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= @@ -384,7 +347,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: energy_0: __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= @@ -401,9 +363,7 @@ roots: selection_policy: type: UnionRenderers type: ColumnDataSource - - attributes: - callback: null - type: TapTool + - type: TapTool - attributes: text: Equation of states type: Title @@ -440,7 +400,6 @@ roots: active_inspect: - type: HoverTool - type: HoverTool - active_multi: null active_scroll: auto active_tap: auto tools: @@ -459,21 +418,13 @@ roots: - type: ZoomInTool - type: ZoomOutTool type: Toolbar - - attributes: {} - type: UndoTool - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: WheelZoomTool - - attributes: {} - type: ZoomInTool - - attributes: {} - type: ZoomOutTool + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomOutTool title: Bokeh Application version: 1.4.0 diff --git a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_scf_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_scf_wc_bokeh.yml index 0f696d0a2..cce0b3e10 100644 --- a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_scf_wc_bokeh.yml +++ b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_multiple_scf_wc_bokeh.yml @@ -1,9 +1,7 @@ roots: references: - - attributes: {} - type: BasicTickFormatter - - attributes: {} - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTickFormatter - attributes: axis_label: Iteration axis_label_text_font_size: @@ -30,10 +28,8 @@ roots: ticker: type: BasicTicker type: LinearAxis - - attributes: {} - type: BasicTicker - - attributes: {} - type: BasicTicker + - type: BasicTicker + - type: BasicTicker - attributes: ticker: type: BasicTicker @@ -134,12 +130,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: distance_0 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -148,12 +141,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: distance_1 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -162,12 +152,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: iteration_energy_0 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -176,12 +163,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: iteration_energy_1 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -190,12 +174,9 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: distance_0 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -204,12 +185,9 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: distance_1 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -218,12 +196,9 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: iteration_energy_0 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -232,31 +207,18 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: iteration_energy_1 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer - - attributes: {} - type: CrosshairTool - - attributes: {} - type: CrosshairTool - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d + - type: CrosshairTool + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d - attributes: children: - - subtype: Figure @@ -269,7 +231,6 @@ roots: - 0 type: GridBox - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -282,7 +243,6 @@ roots: - '@distance_0' type: HoverTool - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -295,7 +255,6 @@ roots: - '@distance_1' type: HoverTool - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -308,7 +267,6 @@ roots: - '@energy_diff_0' type: HoverTool - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -432,20 +390,12 @@ roots: y: field: energy_diff_1 type: Line - - attributes: {} - type: LinearScale - - attributes: {} - type: LinearScale - - attributes: {} - type: LogScale - - attributes: {} - type: LogScale - - attributes: - ticker: null - type: LogTickFormatter - - attributes: - ticker: null - type: LogTickFormatter + - type: LinearScale + - type: LinearScale + - type: LogScale + - type: LogScale + - type: LogTickFormatter + - type: LogTickFormatter - attributes: axis_label: Distance [me/bohr^3] axis_label_text_font_size: @@ -488,10 +438,8 @@ roots: ticker: type: LogTicker type: Grid - - attributes: {} - type: PanTool - - attributes: {} - type: PanTool + - type: PanTool + - type: PanTool - attributes: fill_alpha: value: 0.5 @@ -529,12 +477,10 @@ roots: ys_units: screen type: PolyAnnotation - attributes: - callback: null overlay: type: PolyAnnotation type: PolySelectTool - attributes: - callback: null overlay: type: PolyAnnotation type: PolySelectTool @@ -574,18 +520,12 @@ roots: type: ProxyToolbar toolbar_location: above type: ToolbarBox - - attributes: {} - type: RedoTool - - attributes: {} - type: RedoTool - - attributes: {} - type: ResetTool - - attributes: {} - type: ResetTool - - attributes: {} - type: SaveTool - - attributes: {} - type: SaveTool + - type: RedoTool + - type: RedoTool + - type: ResetTool + - type: ResetTool + - type: SaveTool + - type: SaveTool - attributes: fill_color: value: '#1f77b4' @@ -706,24 +646,15 @@ roots: y: field: energy_diff_1 type: Scatter - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: - callback: null + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - attributes: data: distance_1: - 61.1110641131 @@ -754,7 +685,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_1: - 61.1110641131 @@ -785,7 +715,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_1: - 61.1110641131 @@ -816,7 +745,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_1: - 61.1110641131 @@ -847,7 +775,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -878,7 +805,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -909,7 +835,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -940,7 +865,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -970,12 +894,8 @@ roots: selection_policy: type: UnionRenderers type: ColumnDataSource - - attributes: - callback: null - type: TapTool - - attributes: - callback: null - type: TapTool + - type: TapTool + - type: TapTool - attributes: text: Convergence (log) type: Title @@ -1004,7 +924,6 @@ roots: type: Title toolbar: type: Toolbar - toolbar_location: null x_range: type: DataRange1d x_scale: @@ -1037,7 +956,6 @@ roots: type: Title toolbar: type: Toolbar - toolbar_location: null x_range: type: DataRange1d x_scale: @@ -1053,7 +971,6 @@ roots: active_inspect: - type: HoverTool - type: HoverTool - active_multi: null active_scroll: auto active_tap: auto tools: @@ -1077,7 +994,6 @@ roots: active_inspect: - type: HoverTool - type: HoverTool - active_multi: null active_scroll: auto active_tap: auto tools: @@ -1096,37 +1012,21 @@ roots: - type: ZoomInTool - type: ZoomOutTool type: Toolbar - - attributes: {} - type: UndoTool - - attributes: {} - type: UndoTool - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: WheelZoomTool - - attributes: {} - type: WheelZoomTool - - attributes: {} - type: ZoomInTool - - attributes: {} - type: ZoomInTool - - attributes: {} - type: ZoomOutTool - - attributes: {} - type: ZoomOutTool + - type: UndoTool + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomInTool + - type: ZoomOutTool + - type: ZoomOutTool title: Bokeh Application version: 1.4.0 diff --git a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_eos_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_eos_wc_bokeh.yml index cc36554be..4684ed32a 100644 --- a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_eos_wc_bokeh.yml +++ b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_eos_wc_bokeh.yml @@ -1,9 +1,7 @@ roots: references: - - attributes: {} - type: BasicTickFormatter - - attributes: {} - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTickFormatter - attributes: axis_label: Relative Volume axis_label_text_font_size: @@ -30,10 +28,8 @@ roots: ticker: type: BasicTicker type: LinearAxis - - attributes: {} - type: BasicTicker - - attributes: {} - type: BasicTicker + - type: BasicTicker + - type: BasicTicker - attributes: ticker: type: BasicTicker @@ -81,12 +77,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: energy_0 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -95,25 +88,16 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: energy_0 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer - - attributes: {} - type: CrosshairTool + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -153,12 +137,9 @@ roots: y: field: energy_0 type: Line - - attributes: {} - type: LinearScale - - attributes: {} - type: LinearScale - - attributes: {} - type: PanTool + - type: LinearScale + - type: LinearScale + - type: PanTool - attributes: fill_alpha: value: 0.5 @@ -178,16 +159,12 @@ roots: ys_units: screen type: PolyAnnotation - attributes: - callback: null overlay: type: PolyAnnotation type: PolySelectTool - - attributes: {} - type: RedoTool - - attributes: {} - type: ResetTool - - attributes: {} - type: SaveTool + - type: RedoTool + - type: ResetTool + - type: SaveTool - attributes: fill_alpha: value: 0.1 @@ -216,12 +193,9 @@ roots: y: field: energy_0 type: Scatter - - attributes: {} - type: Selection - - attributes: {} - type: Selection + - type: Selection + - type: Selection - attributes: - callback: null data: energy_0: - -439902.565469453 @@ -239,7 +213,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: energy_0: - -439902.565469453 @@ -256,9 +229,7 @@ roots: selection_policy: type: UnionRenderers type: ColumnDataSource - - attributes: - callback: null - type: TapTool + - type: TapTool - attributes: text: Equation of states type: Title @@ -292,7 +263,6 @@ roots: active_drag: auto active_inspect: - type: HoverTool - active_multi: null active_scroll: auto active_tap: auto tools: @@ -310,17 +280,11 @@ roots: - type: ZoomInTool - type: ZoomOutTool type: Toolbar - - attributes: {} - type: UndoTool - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: WheelZoomTool - - attributes: {} - type: ZoomInTool - - attributes: {} - type: ZoomOutTool + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomOutTool title: Bokeh Application version: 1.4.0 diff --git a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_scf_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_scf_wc_bokeh.yml index a1c366e4c..b6d8c1ad0 100644 --- a/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_scf_wc_bokeh.yml +++ b/tests/tools/test_plot_fleur/bokeh-1.4.0/test_plot_fleur_single_scf_wc_bokeh.yml @@ -1,9 +1,7 @@ roots: references: - - attributes: {} - type: BasicTickFormatter - - attributes: {} - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTickFormatter - attributes: axis_label: Iteration axis_label_text_font_size: @@ -30,10 +28,8 @@ roots: ticker: type: BasicTicker type: LinearAxis - - attributes: {} - type: BasicTicker - - attributes: {} - type: BasicTicker + - type: BasicTicker + - type: BasicTicker - attributes: ticker: type: BasicTicker @@ -118,12 +114,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: distance_0 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -132,12 +125,9 @@ roots: type: ColumnDataSource glyph: type: Line - hover_glyph: null - muted_glyph: null name: energy_diff_0 nonselection_glyph: type: Line - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -146,12 +136,9 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: distance_0 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer @@ -160,31 +147,18 @@ roots: type: ColumnDataSource glyph: type: Scatter - hover_glyph: null - muted_glyph: null name: energy_diff_0 nonselection_glyph: type: Scatter - selection_glyph: null view: type: CDSView type: GlyphRenderer - - attributes: {} - type: CrosshairTool - - attributes: {} - type: CrosshairTool - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d - - attributes: - callback: null - type: DataRange1d + - type: CrosshairTool + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d - attributes: children: - - subtype: Figure @@ -197,7 +171,6 @@ roots: - 0 type: GridBox - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -210,7 +183,6 @@ roots: - '@distance_0' type: HoverTool - attributes: - callback: null renderers: - type: GlyphRenderer toggleable: false @@ -282,20 +254,12 @@ roots: y: field: energy_diff_0 type: Line - - attributes: {} - type: LinearScale - - attributes: {} - type: LinearScale - - attributes: {} - type: LogScale - - attributes: {} - type: LogScale - - attributes: - ticker: null - type: LogTickFormatter - - attributes: - ticker: null - type: LogTickFormatter + - type: LinearScale + - type: LinearScale + - type: LogScale + - type: LogScale + - type: LogTickFormatter + - type: LogTickFormatter - attributes: axis_label: Distance [me/bohr^3] axis_label_text_font_size: @@ -338,10 +302,8 @@ roots: ticker: type: LogTicker type: Grid - - attributes: {} - type: PanTool - - attributes: {} - type: PanTool + - type: PanTool + - type: PanTool - attributes: fill_alpha: value: 0.5 @@ -379,12 +341,10 @@ roots: ys_units: screen type: PolyAnnotation - attributes: - callback: null overlay: type: PolyAnnotation type: PolySelectTool - attributes: - callback: null overlay: type: PolyAnnotation type: PolySelectTool @@ -422,18 +382,12 @@ roots: type: ProxyToolbar toolbar_location: above type: ToolbarBox - - attributes: {} - type: RedoTool - - attributes: {} - type: RedoTool - - attributes: {} - type: ResetTool - - attributes: {} - type: ResetTool - - attributes: {} - type: SaveTool - - attributes: {} - type: SaveTool + - type: RedoTool + - type: RedoTool + - type: ResetTool + - type: ResetTool + - type: SaveTool + - type: SaveTool - attributes: fill_alpha: value: 0.1 @@ -490,16 +444,11 @@ roots: y: field: energy_diff_0 type: Scatter - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: {} - type: Selection - - attributes: - callback: null + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - attributes: data: distance_0: - 61.1110641131 @@ -530,7 +479,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -561,7 +509,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -592,7 +539,6 @@ roots: type: UnionRenderers type: ColumnDataSource - attributes: - callback: null data: distance_0: - 61.1110641131 @@ -622,12 +568,8 @@ roots: selection_policy: type: UnionRenderers type: ColumnDataSource - - attributes: - callback: null - type: TapTool - - attributes: - callback: null - type: TapTool + - type: TapTool + - type: TapTool - attributes: text: Convergence (log) type: Title @@ -654,7 +596,6 @@ roots: type: Title toolbar: type: Toolbar - toolbar_location: null x_range: type: DataRange1d x_scale: @@ -685,7 +626,6 @@ roots: type: Title toolbar: type: Toolbar - toolbar_location: null x_range: type: DataRange1d x_scale: @@ -700,7 +640,6 @@ roots: active_drag: auto active_inspect: - type: HoverTool - active_multi: null active_scroll: auto active_tap: auto tools: @@ -722,7 +661,6 @@ roots: active_drag: auto active_inspect: - type: HoverTool - active_multi: null active_scroll: auto active_tap: auto tools: @@ -740,29 +678,17 @@ roots: - type: ZoomInTool - type: ZoomOutTool type: Toolbar - - attributes: {} - type: UndoTool - - attributes: {} - type: UndoTool - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: UnionRenderers - - attributes: {} - type: WheelZoomTool - - attributes: {} - type: WheelZoomTool - - attributes: {} - type: ZoomInTool - - attributes: {} - type: ZoomInTool - - attributes: {} - type: ZoomOutTool - - attributes: {} - type: ZoomOutTool + - type: UndoTool + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomInTool + - type: ZoomOutTool + - type: ZoomOutTool title: Bokeh Application version: 1.4.0 diff --git a/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_multiple_eos_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_multiple_eos_wc_bokeh.yml new file mode 100644 index 000000000..e5f5edc66 --- /dev/null +++ b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_multiple_eos_wc_bokeh.yml @@ -0,0 +1,346 @@ +roots: + references: + - type: AllLabels + - type: AllLabels + - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTicker + - type: BasicTicker + - attributes: + bottom_units: screen + fill_alpha: 0.5 + fill_color: lightgrey + left_units: screen + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + right_units: screen + syncable: false + top_units: screen + type: BoxAnnotation + - type: BoxZoomTool + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - attributes: + data: + energy_1: + __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= + dtype: float64 + order: little + shape: + - 4 + scaling_1: + - 0.998 + - 1.0 + - 1.002 + - 1.004 + type: ColumnDataSource + - attributes: + data: + energy_1: + __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= + dtype: float64 + order: little + shape: + - 4 + scaling_1: + - 0.998 + - 1.0 + - 1.002 + - 1.004 + type: ColumnDataSource + - attributes: + data: + energy_0: + __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= + dtype: float64 + order: little + shape: + - 4 + scaling_0: + - 0.998 + - 1.0 + - 1.002 + - 1.004 + type: ColumnDataSource + - attributes: + data: + energy_0: + __ndarray__: AAAAAAAAAADk9zb92Y90P9rmxvSEJU4/vqQxWkdVYz8= + dtype: float64 + order: little + shape: + - 4 + scaling_0: + - 0.998 + - 1.0 + - 1.002 + - 1.004 + type: ColumnDataSource + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d + - attributes: + name: energy_0 + type: GlyphRenderer + - attributes: + name: energy_0 + type: GlyphRenderer + - attributes: + name: energy_1 + type: GlyphRenderer + - attributes: + name: energy_1 + type: GlyphRenderer + - type: Grid + - attributes: + dimension: 1 + type: Grid + - attributes: + toggleable: false + tooltips: + - - X + - '@scaling_0' + - - Y + - '@energy_0' + type: HoverTool + - attributes: + toggleable: false + tooltips: + - - X + - '@scaling_1' + - - Y + - '@energy_1' + type: HoverTool + - attributes: + click_policy: hide + label_text_font_size: 14pt + type: Legend + - attributes: + label: + value: 'gs_vol: 16.3 A^3, gs_scale 1.0, data 0' + type: LegendItem + - attributes: + label: + value: 'gs_vol: 16.3 A^3, gs_scale 1.0, data 1' + type: LegendItem + - attributes: + line_color: '#1f77b4' + line_width: 2.0 + x: + field: scaling_0 + y: + field: energy_0 + type: Line + - attributes: + line_alpha: 0.1 + line_color: '#1f77b4' + line_width: 2.0 + x: + field: scaling_0 + y: + field: energy_0 + type: Line + - attributes: + line_alpha: 0.2 + line_color: '#1f77b4' + line_width: 2.0 + x: + field: scaling_0 + y: + field: energy_0 + type: Line + - attributes: + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: scaling_1 + y: + field: energy_1 + type: Line + - attributes: + line_alpha: 0.1 + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: scaling_1 + y: + field: energy_1 + type: Line + - attributes: + line_alpha: 0.2 + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: scaling_1 + y: + field: energy_1 + type: Line + - attributes: + axis_label: Relative Volume + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - attributes: + axis_label: Total energy norm[0] [eV] + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - type: LinearScale + - type: LinearScale + - type: PanTool + - subtype: Figure + type: Plot + - attributes: + fill_alpha: 0.5 + fill_color: lightgrey + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + syncable: false + xs_units: screen + ys_units: screen + type: PolyAnnotation + - type: PolySelectTool + - type: RedoTool + - type: ResetTool + - type: SaveTool + - attributes: + fill_color: + value: '#1f77b4' + hatch_color: + value: '#1f77b4' + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: scaling_0 + y: + field: energy_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: '#1f77b4' + hatch_alpha: + value: 0.1 + hatch_color: + value: '#1f77b4' + line_alpha: + value: 0.1 + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: scaling_0 + y: + field: energy_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: '#1f77b4' + hatch_alpha: + value: 0.2 + hatch_color: + value: '#1f77b4' + line_alpha: + value: 0.2 + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: scaling_0 + y: + field: energy_0 + type: Scatter + - attributes: + fill_color: + value: '#ff7f0e' + hatch_color: + value: '#ff7f0e' + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: scaling_1 + y: + field: energy_1 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: '#ff7f0e' + hatch_alpha: + value: 0.1 + hatch_color: + value: '#ff7f0e' + line_alpha: + value: 0.1 + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: scaling_1 + y: + field: energy_1 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: '#ff7f0e' + hatch_alpha: + value: 0.2 + hatch_color: + value: '#ff7f0e' + line_alpha: + value: 0.2 + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: scaling_1 + y: + field: energy_1 + type: Scatter + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: TapTool + - attributes: + text: Equation of states + type: Title + - type: Toolbar + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomOutTool +title: Bokeh Application +version: 2.4.2 diff --git a/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_multiple_scf_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_multiple_scf_wc_bokeh.yml new file mode 100644 index 000000000..2911ebb95 --- /dev/null +++ b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_multiple_scf_wc_bokeh.yml @@ -0,0 +1,840 @@ +roots: + references: + - type: AllLabels + - type: AllLabels + - type: AllLabels + - type: AllLabels + - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTicker + - type: BasicTicker + - attributes: + bottom_units: screen + fill_alpha: 0.5 + fill_color: lightgrey + left_units: screen + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + right_units: screen + syncable: false + top_units: screen + type: BoxAnnotation + - attributes: + bottom_units: screen + fill_alpha: 0.5 + fill_color: lightgrey + left_units: screen + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + right_units: screen + syncable: false + top_units: screen + type: BoxAnnotation + - type: BoxZoomTool + - type: BoxZoomTool + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - type: Column + - attributes: + data: + distance_1: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_1: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_1: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_1: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_1: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_1: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_1: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_1: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_1: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_1: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_1: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_1: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_1: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_1: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_1: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_1: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_1: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_1: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_1: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_1: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - type: CrosshairTool + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d + - attributes: + name: distance_0 + type: GlyphRenderer + - attributes: + name: distance_0 + type: GlyphRenderer + - attributes: + name: distance_1 + type: GlyphRenderer + - attributes: + name: distance_1 + type: GlyphRenderer + - attributes: + name: iteration_energy_0 + type: GlyphRenderer + - attributes: + name: iteration_energy_0 + type: GlyphRenderer + - attributes: + name: iteration_energy_1 + type: GlyphRenderer + - attributes: + name: iteration_energy_1 + type: GlyphRenderer + - type: Grid + - type: Grid + - attributes: + dimension: 1 + type: Grid + - attributes: + dimension: 1 + type: Grid + - attributes: + children: + - - {} + - 0 + - 0 + - - {} + - 1 + - 0 + type: GridBox + - attributes: + toggleable: false + tooltips: + - - Calculation id + - $name + - - Iteration + - '@iteration_0' + - - Charge distance + - '@distance_0' + type: HoverTool + - attributes: + toggleable: false + tooltips: + - - Calculation id + - $name + - - Iteration + - '@iteration_1' + - - Charge distance + - '@distance_1' + type: HoverTool + - attributes: + toggleable: false + tooltips: + - - Calculation id + - $name + - - Iteration + - '@iteration_energy_0' + - - Total energy difference + - '@energy_diff_0' + type: HoverTool + - attributes: + toggleable: false + tooltips: + - - Calculation id + - $name + - - Iteration + - '@iteration_energy_1' + - - Total energy difference + - '@energy_diff_1' + type: HoverTool + - attributes: + click_policy: hide + label_text_font_size: 14pt + type: Legend + - attributes: + click_policy: hide + label_text_font_size: 14pt + type: Legend + - attributes: + label: + value: delta total energy 0 + type: LegendItem + - attributes: + label: + value: delta total energy 1 + type: LegendItem + - attributes: + label: + value: distance 0 + type: LegendItem + - attributes: + label: + value: distance 1 + type: LegendItem + - attributes: + line_color: '#1f77b4' + line_width: 2.0 + x: + field: iteration_0 + y: + field: distance_0 + type: Line + - attributes: + line_alpha: 0.1 + line_color: '#1f77b4' + line_width: 2.0 + x: + field: iteration_0 + y: + field: distance_0 + type: Line + - attributes: + line_alpha: 0.2 + line_color: '#1f77b4' + line_width: 2.0 + x: + field: iteration_0 + y: + field: distance_0 + type: Line + - attributes: + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: iteration_1 + y: + field: distance_1 + type: Line + - attributes: + line_alpha: 0.1 + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: iteration_1 + y: + field: distance_1 + type: Line + - attributes: + line_alpha: 0.2 + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: iteration_1 + y: + field: distance_1 + type: Line + - attributes: + line_color: '#1f77b4' + line_width: 2.0 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Line + - attributes: + line_alpha: 0.1 + line_color: '#1f77b4' + line_width: 2.0 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Line + - attributes: + line_alpha: 0.2 + line_color: '#1f77b4' + line_width: 2.0 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Line + - attributes: + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: iteration_energy_1 + y: + field: energy_diff_1 + type: Line + - attributes: + line_alpha: 0.1 + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: iteration_energy_1 + y: + field: energy_diff_1 + type: Line + - attributes: + line_alpha: 0.2 + line_color: '#ff7f0e' + line_width: 2.0 + x: + field: iteration_energy_1 + y: + field: energy_diff_1 + type: Line + - attributes: + axis_label: Iteration + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - attributes: + axis_label: Iteration + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - type: LinearScale + - type: LinearScale + - attributes: + axis_label: Distance [me/bohr^3] + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LogAxis + - attributes: + axis_label: Total energy difference [Htr] + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LogAxis + - type: LogScale + - type: LogScale + - type: LogTickFormatter + - type: LogTickFormatter + - attributes: + num_minor_ticks: 10 + type: LogTicker + - attributes: + num_minor_ticks: 10 + type: LogTicker + - type: PanTool + - type: PanTool + - attributes: + height: 450 + width: 800 + subtype: Figure + type: Plot + - attributes: + height: 450 + width: 800 + subtype: Figure + type: Plot + - attributes: + fill_alpha: 0.5 + fill_color: lightgrey + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + syncable: false + xs_units: screen + ys_units: screen + type: PolyAnnotation + - attributes: + fill_alpha: 0.5 + fill_color: lightgrey + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + syncable: false + xs_units: screen + ys_units: screen + type: PolyAnnotation + - type: PolySelectTool + - type: PolySelectTool + - type: ProxyToolbar + - type: RedoTool + - type: RedoTool + - type: ResetTool + - type: ResetTool + - type: SaveTool + - type: SaveTool + - attributes: + fill_color: + value: '#1f77b4' + hatch_color: + value: '#1f77b4' + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: iteration_0 + y: + field: distance_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: '#1f77b4' + hatch_alpha: + value: 0.1 + hatch_color: + value: '#1f77b4' + line_alpha: + value: 0.1 + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: iteration_0 + y: + field: distance_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: '#1f77b4' + hatch_alpha: + value: 0.2 + hatch_color: + value: '#1f77b4' + line_alpha: + value: 0.2 + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: iteration_0 + y: + field: distance_0 + type: Scatter + - attributes: + fill_color: + value: '#ff7f0e' + hatch_color: + value: '#ff7f0e' + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: iteration_1 + y: + field: distance_1 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: '#ff7f0e' + hatch_alpha: + value: 0.1 + hatch_color: + value: '#ff7f0e' + line_alpha: + value: 0.1 + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: iteration_1 + y: + field: distance_1 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: '#ff7f0e' + hatch_alpha: + value: 0.2 + hatch_color: + value: '#ff7f0e' + line_alpha: + value: 0.2 + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: iteration_1 + y: + field: distance_1 + type: Scatter + - attributes: + fill_color: + value: '#1f77b4' + hatch_color: + value: '#1f77b4' + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: '#1f77b4' + hatch_alpha: + value: 0.1 + hatch_color: + value: '#1f77b4' + line_alpha: + value: 0.1 + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: '#1f77b4' + hatch_alpha: + value: 0.2 + hatch_color: + value: '#1f77b4' + line_alpha: + value: 0.2 + line_color: + value: '#1f77b4' + size: + value: 6 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Scatter + - attributes: + fill_color: + value: '#ff7f0e' + hatch_color: + value: '#ff7f0e' + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: iteration_energy_1 + y: + field: energy_diff_1 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: '#ff7f0e' + hatch_alpha: + value: 0.1 + hatch_color: + value: '#ff7f0e' + line_alpha: + value: 0.1 + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: iteration_energy_1 + y: + field: energy_diff_1 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: '#ff7f0e' + hatch_alpha: + value: 0.2 + hatch_color: + value: '#ff7f0e' + line_alpha: + value: 0.2 + line_color: + value: '#ff7f0e' + size: + value: 6 + x: + field: iteration_energy_1 + y: + field: energy_diff_1 + type: Scatter + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: TapTool + - type: TapTool + - attributes: + text: Convergence (log) + type: Title + - attributes: + text: Total energy difference over scf-Iterations + type: Title + - type: Toolbar + - type: Toolbar + - attributes: + toolbar_location: above + type: ToolbarBox + - type: UndoTool + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomInTool + - type: ZoomOutTool + - type: ZoomOutTool +title: Bokeh Application +version: 2.4.2 diff --git a/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_single_eos_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_single_eos_wc_bokeh.yml new file mode 100644 index 000000000..af73aa73d --- /dev/null +++ b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_single_eos_wc_bokeh.yml @@ -0,0 +1,197 @@ +roots: + references: + - type: AllLabels + - type: AllLabels + - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTicker + - type: BasicTicker + - attributes: + bottom_units: screen + fill_alpha: 0.5 + fill_color: lightgrey + left_units: screen + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + right_units: screen + syncable: false + top_units: screen + type: BoxAnnotation + - type: BoxZoomTool + - type: CDSView + - type: CDSView + - attributes: + data: + energy_0: + - -439902.565469453 + - -439902.560450163 + - -439902.564547518 + - -439902.563105211 + scaling_0: + - 0.998 + - 1.0 + - 1.002 + - 1.004 + type: ColumnDataSource + - attributes: + data: + energy_0: + - -439902.565469453 + - -439902.560450163 + - -439902.564547518 + - -439902.563105211 + scaling_0: + - 0.998 + - 1.0 + - 1.002 + - 1.004 + type: ColumnDataSource + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d + - attributes: + name: energy_0 + type: GlyphRenderer + - attributes: + name: energy_0 + type: GlyphRenderer + - type: Grid + - attributes: + dimension: 1 + type: Grid + - attributes: + toggleable: false + tooltips: + - - X + - '@scaling_0' + - - Y + - '@energy_0' + type: HoverTool + - attributes: + click_policy: hide + label_text_font_size: 14pt + type: Legend + - attributes: + label: + value: 'gs_vol: 16.3 A^3, gs_scale 1.0, data 0' + type: LegendItem + - attributes: + line_width: 2.0 + x: + field: scaling_0 + y: + field: energy_0 + type: Line + - attributes: + line_alpha: 0.1 + line_width: 2.0 + x: + field: scaling_0 + y: + field: energy_0 + type: Line + - attributes: + line_alpha: 0.2 + line_width: 2.0 + x: + field: scaling_0 + y: + field: energy_0 + type: Line + - attributes: + axis_label: Relative Volume + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - attributes: + axis_label: Total energy [eV] + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - type: LinearScale + - type: LinearScale + - type: PanTool + - subtype: Figure + type: Plot + - attributes: + fill_alpha: 0.5 + fill_color: lightgrey + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + syncable: false + xs_units: screen + ys_units: screen + type: PolyAnnotation + - type: PolySelectTool + - type: RedoTool + - type: ResetTool + - type: SaveTool + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: black + hatch_alpha: + value: 0.1 + line_alpha: + value: 0.1 + size: + value: 6 + x: + field: scaling_0 + y: + field: energy_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: black + hatch_alpha: + value: 0.2 + line_alpha: + value: 0.2 + size: + value: 6 + x: + field: scaling_0 + y: + field: energy_0 + type: Scatter + - attributes: + fill_color: + value: black + size: + value: 6 + x: + field: scaling_0 + y: + field: energy_0 + type: Scatter + - type: Selection + - type: Selection + - type: TapTool + - attributes: + text: Equation of states + type: Title + - type: Toolbar + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomOutTool +title: Bokeh Application +version: 2.4.2 diff --git a/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_single_scf_wc_bokeh.yml b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_single_scf_wc_bokeh.yml new file mode 100644 index 000000000..f2dd373e0 --- /dev/null +++ b/tests/tools/test_plot_fleur/bokeh-2.4.2/test_plot_fleur_single_scf_wc_bokeh.yml @@ -0,0 +1,482 @@ +roots: + references: + - type: AllLabels + - type: AllLabels + - type: AllLabels + - type: AllLabels + - type: BasicTickFormatter + - type: BasicTickFormatter + - type: BasicTicker + - type: BasicTicker + - attributes: + bottom_units: screen + fill_alpha: 0.5 + fill_color: lightgrey + left_units: screen + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + right_units: screen + syncable: false + top_units: screen + type: BoxAnnotation + - attributes: + bottom_units: screen + fill_alpha: 0.5 + fill_color: lightgrey + left_units: screen + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + right_units: screen + syncable: false + top_units: screen + type: BoxAnnotation + - type: BoxZoomTool + - type: BoxZoomTool + - type: CDSView + - type: CDSView + - type: CDSView + - type: CDSView + - type: Column + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - attributes: + data: + distance_0: + - 61.1110641131 + - 43.7556515683 + - 43.7556515683 + energy_0: + - -38166.542950054 + - -38166.345602746 + - -38166.345602746 + energy_diff_0: + __ndarray__: +8vuycNCyT8AAAAAAAAAAAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + iteration_0: + __ndarray__: FQAAAAAAAAAWAAAAAAAAABcAAAAAAAAA + dtype: int64 + order: little + shape: + - 3 + iteration_energy_0: + __ndarray__: AAAAAAAANkAAAAAAAAA3QAAAAAAAAPh/ + dtype: float64 + order: little + shape: + - 3 + type: ColumnDataSource + - type: CrosshairTool + - type: CrosshairTool + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d + - type: DataRange1d + - attributes: + name: distance_0 + type: GlyphRenderer + - attributes: + name: distance_0 + type: GlyphRenderer + - attributes: + name: energy_diff_0 + type: GlyphRenderer + - attributes: + name: energy_diff_0 + type: GlyphRenderer + - type: Grid + - type: Grid + - attributes: + dimension: 1 + type: Grid + - attributes: + dimension: 1 + type: Grid + - attributes: + children: + - - {} + - 0 + - 0 + - - {} + - 1 + - 0 + type: GridBox + - attributes: + toggleable: false + tooltips: + - - Calculation id + - $name + - - Iteration + - '@iteration_0' + - - Charge distance + - '@distance_0' + type: HoverTool + - attributes: + toggleable: false + tooltips: + - - Calculation id + - $name + - - Iteration + - '@iteration_energy_0' + - - Total energy difference + - '@energy_diff_0' + type: HoverTool + - attributes: + click_policy: hide + label_text_font_size: 14pt + type: Legend + - attributes: + click_policy: hide + label_text_font_size: 14pt + type: Legend + - attributes: + label: + value: delta total energy + type: LegendItem + - attributes: + label: + value: distance + type: LegendItem + - attributes: + line_width: 2.0 + x: + field: iteration_0 + y: + field: distance_0 + type: Line + - attributes: + line_alpha: 0.1 + line_width: 2.0 + x: + field: iteration_0 + y: + field: distance_0 + type: Line + - attributes: + line_alpha: 0.2 + line_width: 2.0 + x: + field: iteration_0 + y: + field: distance_0 + type: Line + - attributes: + line_width: 2.0 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Line + - attributes: + line_alpha: 0.1 + line_width: 2.0 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Line + - attributes: + line_alpha: 0.2 + line_width: 2.0 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Line + - attributes: + axis_label: Iteration + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - attributes: + axis_label: Iteration + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LinearAxis + - type: LinearScale + - type: LinearScale + - attributes: + axis_label: Distance [me/bohr^3] + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LogAxis + - attributes: + axis_label: Total energy difference [Htr] + axis_label_text_font_size: 18pt + axis_line_width: 2 + major_label_text_font_size: 16pt + type: LogAxis + - type: LogScale + - type: LogScale + - type: LogTickFormatter + - type: LogTickFormatter + - attributes: + num_minor_ticks: 10 + type: LogTicker + - attributes: + num_minor_ticks: 10 + type: LogTicker + - type: PanTool + - type: PanTool + - attributes: + height: 450 + width: 800 + subtype: Figure + type: Plot + - attributes: + height: 450 + width: 800 + subtype: Figure + type: Plot + - attributes: + fill_alpha: 0.5 + fill_color: lightgrey + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + syncable: false + xs_units: screen + ys_units: screen + type: PolyAnnotation + - attributes: + fill_alpha: 0.5 + fill_color: lightgrey + level: overlay + line_alpha: 1.0 + line_color: black + line_dash: + - 4 + - 4 + line_width: 2 + syncable: false + xs_units: screen + ys_units: screen + type: PolyAnnotation + - type: PolySelectTool + - type: PolySelectTool + - type: ProxyToolbar + - type: RedoTool + - type: RedoTool + - type: ResetTool + - type: ResetTool + - type: SaveTool + - type: SaveTool + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: black + hatch_alpha: + value: 0.1 + line_alpha: + value: 0.1 + size: + value: 6 + x: + field: iteration_0 + y: + field: distance_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: black + hatch_alpha: + value: 0.2 + line_alpha: + value: 0.2 + size: + value: 6 + x: + field: iteration_0 + y: + field: distance_0 + type: Scatter + - attributes: + fill_color: + value: black + size: + value: 6 + x: + field: iteration_0 + y: + field: distance_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.1 + fill_color: + value: black + hatch_alpha: + value: 0.1 + line_alpha: + value: 0.1 + size: + value: 6 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Scatter + - attributes: + fill_alpha: + value: 0.2 + fill_color: + value: black + hatch_alpha: + value: 0.2 + line_alpha: + value: 0.2 + size: + value: 6 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Scatter + - attributes: + fill_color: + value: black + size: + value: 6 + x: + field: iteration_energy_0 + y: + field: energy_diff_0 + type: Scatter + - type: Selection + - type: Selection + - type: Selection + - type: Selection + - type: TapTool + - type: TapTool + - attributes: + text: Convergence (log) + type: Title + - attributes: + text: Total energy difference over scf-Iterations + type: Title + - type: Toolbar + - type: Toolbar + - attributes: + toolbar_location: above + type: ToolbarBox + - type: UndoTool + - type: UndoTool + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: UnionRenderers + - type: WheelZoomTool + - type: WheelZoomTool + - type: ZoomInTool + - type: ZoomInTool + - type: ZoomOutTool + - type: ZoomOutTool +title: Bokeh Application +version: 2.4.2 diff --git a/tests/tools/test_read_cif_folder.py b/tests/tools/test_read_cif_folder.py index d1143851f..a36cabed4 100644 --- a/tests/tools/test_read_cif_folder.py +++ b/tests/tools/test_read_cif_folder.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- '''Contains tests for read and with work cif file routines.''' import pytest diff --git a/tests/workflows/__init__.py b/tests/workflows/__init__.py index 6e91f601d..71ba092a1 100644 --- a/tests/workflows/__init__.py +++ b/tests/workflows/__init__.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # diff --git a/tests/workflows/caches/fleur_band_fleurinp_Si.tar.gz b/tests/workflows/caches/fleur_band_fleurinp_Si.tar.gz new file mode 100644 index 000000000..e9a495c22 Binary files /dev/null and b/tests/workflows/caches/fleur_band_fleurinp_Si.tar.gz differ diff --git a/tests/workflows/caches/fleur_band_fleurinp_Si_ase.tar.gz b/tests/workflows/caches/fleur_band_fleurinp_Si_ase.tar.gz new file mode 100644 index 000000000..a026cdb35 Binary files /dev/null and b/tests/workflows/caches/fleur_band_fleurinp_Si_ase.tar.gz differ diff --git a/tests/workflows/caches/fleur_band_fleurinp_Si_seek.tar.gz b/tests/workflows/caches/fleur_band_fleurinp_Si_seek.tar.gz new file mode 100644 index 000000000..ed1829389 Binary files /dev/null and b/tests/workflows/caches/fleur_band_fleurinp_Si_seek.tar.gz differ diff --git a/tests/workflows/caches/fleur_cfcoeff_smco5_structure_analogue.tar.gz b/tests/workflows/caches/fleur_cfcoeff_smco5_structure_analogue.tar.gz new file mode 100644 index 000000000..60072d200 Binary files /dev/null and b/tests/workflows/caches/fleur_cfcoeff_smco5_structure_analogue.tar.gz differ diff --git a/tests/workflows/caches/fleur_cfcoeff_smco5_structure_no_analogue.tar.gz b/tests/workflows/caches/fleur_cfcoeff_smco5_structure_no_analogue.tar.gz new file mode 100644 index 000000000..48058c6a5 Binary files /dev/null and b/tests/workflows/caches/fleur_cfcoeff_smco5_structure_no_analogue.tar.gz differ diff --git a/tests/workflows/caches/fleur_dmi_FePt.tar.gz b/tests/workflows/caches/fleur_dmi_FePt.tar.gz new file mode 100644 index 000000000..1c33d7500 Binary files /dev/null and b/tests/workflows/caches/fleur_dmi_FePt.tar.gz differ diff --git a/tests/workflows/caches/fleur_dos_fleurinp_Si.tar.gz b/tests/workflows/caches/fleur_dos_fleurinp_Si.tar.gz new file mode 100644 index 000000000..251ea43c8 Binary files /dev/null and b/tests/workflows/caches/fleur_dos_fleurinp_Si.tar.gz differ diff --git a/tests/workflows/caches/fleur_eos_si_structure.tar.gz b/tests/workflows/caches/fleur_eos_si_structure.tar.gz new file mode 100644 index 000000000..e84358f6c Binary files /dev/null and b/tests/workflows/caches/fleur_eos_si_structure.tar.gz differ diff --git a/tests/workflows/caches/fleur_mae_FePt.tar.gz b/tests/workflows/caches/fleur_mae_FePt.tar.gz index 7c208de5a..91f8e0b41 100644 Binary files a/tests/workflows/caches/fleur_mae_FePt.tar.gz and b/tests/workflows/caches/fleur_mae_FePt.tar.gz differ diff --git a/tests/workflows/caches/fleur_mae_FePt_o.tar.gz b/tests/workflows/caches/fleur_mae_FePt_o.tar.gz deleted file mode 100644 index 18fd4fd68..000000000 Binary files a/tests/workflows/caches/fleur_mae_FePt_o.tar.gz and /dev/null differ diff --git a/tests/workflows/caches/fleur_relax_fleurinp_Si.tar.gz b/tests/workflows/caches/fleur_relax_fleurinp_Si.tar.gz new file mode 100644 index 000000000..062b4a1d8 Binary files /dev/null and b/tests/workflows/caches/fleur_relax_fleurinp_Si.tar.gz differ diff --git a/tests/workflows/caches/fleur_scf_fleurinp_Si.tar.gz b/tests/workflows/caches/fleur_scf_fleurinp_Si.tar.gz index a2dd39448..98f5b3276 100644 Binary files a/tests/workflows/caches/fleur_scf_fleurinp_Si.tar.gz and b/tests/workflows/caches/fleur_scf_fleurinp_Si.tar.gz differ diff --git a/tests/workflows/caches/fleur_scf_fleurinp_Si_mod.tar.gz b/tests/workflows/caches/fleur_scf_fleurinp_Si_mod.tar.gz index 77fda8232..dad26b27d 100644 Binary files a/tests/workflows/caches/fleur_scf_fleurinp_Si_mod.tar.gz and b/tests/workflows/caches/fleur_scf_fleurinp_Si_mod.tar.gz differ diff --git a/tests/workflows/caches/fleur_scf_structure_Si.tar.gz b/tests/workflows/caches/fleur_scf_structure_Si.tar.gz new file mode 100644 index 000000000..75c1c9bcf Binary files /dev/null and b/tests/workflows/caches/fleur_scf_structure_Si.tar.gz differ diff --git a/tests/workflows/caches/fleur_ssdisp_FePt.tar.gz b/tests/workflows/caches/fleur_ssdisp_FePt.tar.gz new file mode 100644 index 000000000..16ba5a0d7 Binary files /dev/null and b/tests/workflows/caches/fleur_ssdisp_FePt.tar.gz differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_aiidasubmit.sh b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_aiidasubmit.sh deleted file mode 100644 index ada17d838..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_aiidasubmit.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/bash -exec > _scheduler-stdout.txt -exec 2> _scheduler-stderr.txt -env --ignore-environment \ - - - -'/Users/broeder/codes/aiida/fleur/max_r4/serial/fleur' '-minimalOutput' '-wtime' '5.0' > 'shell.out' 2> 'out.error' diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/cdn1 b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/cdn1 deleted file mode 100644 index 622cc7012..000000000 Binary files a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/cdn1 and /dev/null differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/inp.xml b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/inp.xml deleted file mode 100644 index f381d4a4e..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/inp.xml +++ /dev/null @@ -1,419 +0,0 @@ - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355297900000 5.167355297900000 - 5.167355297900000 .000000000000000 5.167355297900000 - 5.167355297900000 5.167355297900000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/juDFT_times.json b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/juDFT_times.json deleted file mode 100644 index 4fba05bac..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/juDFT_times.json +++ /dev/null @@ -1,434 +0,0 @@ -{ - "timername" : "Total Run", - "totaltime" : 6.00000, - "subtimers": [ - { - "timername" : "Initialization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "r_inpXML", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "postprocessInput", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "strgn", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "writeStars", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "stepf", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "generation of start-density", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Qfix", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Open file/memory for IO of eig", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Iteration", - "totaltime" : 6.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "generation of potential", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "psqpw", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "MT-spheres", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "den-pot integrals", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Vxc in interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Vxc in MT", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10 - } - ] - }, - { - "timername" : "gen. of hamil. and diag. (tota", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "eigen", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "Updating energy parameters", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "tlmplm", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Setup of H&S matrices", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 1100, - "subtimers": [ - { - "timername" : "Interstitial part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "MT part", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 1100, - "subtimers": [ - { - "timername" : "fjgj coefficients", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "non-spherical setup", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 1100 - }, - { - "timername" : "LO setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - } - ] - }, - { - "timername" : "Matrix redistribution", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - } - ] - }, - { - "timername" : "Diagonalization", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 1100 - }, - { - "timername" : "EV output", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100, - "subtimers": [ - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - } - ] - } - ] - } - ] - }, - { - "timername" : "determination of fermi energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - } - ] - }, - { - "timername" : "generation of new charge densi", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "cdnval", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "pwden", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "abcof", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "cdnval: rhomt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "cdnval: rhonmt", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 1100 - }, - { - "timername" : "cdnval: rho(n)mtlo", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1100 - }, - { - "timername" : "cdnmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 20, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 20 - } - ] - }, - { - "timername" : "cdngen: cdncore", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - } - ] - }, - { - "timername" : "determination of total energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Charge Density Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "Reading of distances", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Postprocessing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - } - ] - } - ] -} diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/mixing_history b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/mixing_history deleted file mode 100644 index 5b854e0b2..000000000 Binary files a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/mixing_history and /dev/null differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/out.error b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/out.error deleted file mode 100644 index 1b8eaecaf..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/out.error +++ /dev/null @@ -1,12 +0,0 @@ -I/O warning : failed to load external entity "relax.xml" - - ***************************************** - Run finished successfully - Stop message: - all done - ***************************************** -Rank:0 used 0.699GB/ 767896 kB - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 782 100 40 100 742 166 3085 --:--:-- --:--:-- --:--:-- 3091 -OK diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/out.xml b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/out.xml deleted file mode 100644 index 2d5963eb6..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/out.xml +++ /dev/null @@ -1,1062 +0,0 @@ - - - - - - GEN - - - - - - - - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355297900000 5.167355297900000 - 5.167355297900000 .000000000000000 5.167355297900000 - 5.167355297900000 5.167355297900000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/shell.out b/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/shell.out deleted file mode 100644 index ac895e205..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/shell.out +++ /dev/null @@ -1,53 +0,0 @@ - Welcome to FLEUR (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) - stars are always ordered - -------------------------------------------------------- - Number of OMP-threads: 6 - -------------------------------------------------------- - Iteration: 1 Distance: 7.93834702980350 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 2 Distance: 7.49881525953732 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 3 Distance: 0.874439927483807 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 4 Distance: 0.433043002932697 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 5 Distance: 0.203162273592517 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 6 Distance: 1.600068898721554E-002 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 7 Distance: 1.199325117485824E-002 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 8 Distance: 1.268576740314318E-003 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 9 Distance: 3.554115091753358E-004 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 10 Distance: 1.552064895169906E-004 - Usage data send using curl: usage.json diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_aiidasubmit.sh b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_aiidasubmit.sh deleted file mode 100644 index ada17d838..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_aiidasubmit.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/bash -exec > _scheduler-stdout.txt -exec 2> _scheduler-stderr.txt -env --ignore-environment \ - - - -'/Users/broeder/codes/aiida/fleur/max_r4/serial/fleur' '-minimalOutput' '-wtime' '5.0' > 'shell.out' 2> 'out.error' diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/cdn1 b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/cdn1 deleted file mode 100644 index 3b36b89a6..000000000 Binary files a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/cdn1 and /dev/null differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/inp.xml b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/inp.xml deleted file mode 100644 index f381d4a4e..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/inp.xml +++ /dev/null @@ -1,419 +0,0 @@ - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355297900000 5.167355297900000 - 5.167355297900000 .000000000000000 5.167355297900000 - 5.167355297900000 5.167355297900000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/juDFT_times.json b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/juDFT_times.json deleted file mode 100644 index 00d8d9893..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/juDFT_times.json +++ /dev/null @@ -1,420 +0,0 @@ -{ - "timername" : "Total Run", - "totaltime" : 1.00000, - "subtimers": [ - { - "timername" : "Initialization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "r_inpXML", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "postprocessInput", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "strgn", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "writeStars", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "stepf", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Qfix", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Open file/memory for IO of eig", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Iteration", - "totaltime" : 1.00000, - "mintime" : 1.00000, - "maxtime" : 1.00000, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "generation of potential", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "psqpw", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "MT-spheres", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "den-pot integrals", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Vxc in interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Vxc in MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "gen. of hamil. and diag. (tota", - "totaltime" : 1.00000, - "mintime" : 1.00000, - "maxtime" : 1.00000, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "eigen", - "totaltime" : 1.00000, - "mintime" : 1.00000, - "maxtime" : 1.00000, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "Updating energy parameters", - "totaltime" : 1.00000, - "mintime" : 1.00000, - "maxtime" : 1.00000, - "ncalls" : 1 - }, - { - "timername" : "tlmplm", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Setup of H&S matrices", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110, - "subtimers": [ - { - "timername" : "Interstitial part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "MT part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110, - "subtimers": [ - { - "timername" : "fjgj coefficients", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "non-spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "LO setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - } - ] - }, - { - "timername" : "Matrix redistribution", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - } - ] - }, - { - "timername" : "Diagonalization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "EV output", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110, - "subtimers": [ - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - } - ] - } - ] - } - ] - }, - { - "timername" : "determination of fermi energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - } - ] - }, - { - "timername" : "generation of new charge densi", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "cdnval", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "pwden", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "abcof", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "cdnval: rhomt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "cdnval: rhonmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "cdnval: rho(n)mtlo", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 110 - }, - { - "timername" : "cdnmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 2, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 2 - } - ] - }, - { - "timername" : "cdngen: cdncore", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "determination of total energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Charge Density Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "Reading of distances", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Postprocessing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - } - ] -} diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/mixing_history b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/mixing_history deleted file mode 100644 index 5b854e0b2..000000000 Binary files a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/mixing_history and /dev/null differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/out.error b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/out.error deleted file mode 100644 index e7a718fac..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/out.error +++ /dev/null @@ -1,12 +0,0 @@ -I/O warning : failed to load external entity "relax.xml" - - ***************************************** - Run finished successfully - Stop message: - all done - ***************************************** -Rank:0 used 0.672GB/ 704468 kB - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 781 100 40 100 741 211 3915 --:--:-- --:--:-- --:--:-- 3900 -OK diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/out.xml b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/out.xml deleted file mode 100644 index 14c6141c7..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/out.xml +++ /dev/null @@ -1,603 +0,0 @@ - - - - - - GEN - - - - - - - - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355297900000 5.167355297900000 - 5.167355297900000 .000000000000000 5.167355297900000 - 5.167355297900000 5.167355297900000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/shell.out b/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/shell.out deleted file mode 100644 index 415ec7f8c..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/shell.out +++ /dev/null @@ -1,8 +0,0 @@ - Welcome to FLEUR (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) - stars are always ordered - -------------------------------------------------------- - Number of OMP-threads: 6 - -------------------------------------------------------- - Iteration: 1 Distance: 6.340901440083457E-006 - Usage data send using curl: usage.json diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/cdn1 b/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/cdn1 deleted file mode 100644 index 31162884d..000000000 Binary files a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/cdn1 and /dev/null differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/inp.xml b/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/inp.xml deleted file mode 100644 index 908635f11..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/inp.xml +++ /dev/null @@ -1,369 +0,0 @@ - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/juDFT_times.json b/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/juDFT_times.json deleted file mode 100644 index a87777db2..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/juDFT_times.json +++ /dev/null @@ -1,434 +0,0 @@ -{ - "timername" : "Total Run", - "totaltime" : 4.00000, - "subtimers": [ - { - "timername" : "Initialization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "r_inpXML", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "postprocessInput", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "strgn", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "writeStars", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "stepf", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "generation of start-density", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Qfix", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Open file/memory for IO of eig", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Iteration", - "totaltime" : 4.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "generation of potential", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "psqpw", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "MT-spheres", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "den-pot integrals", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Vxc in interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Vxc in MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - }, - { - "timername" : "gen. of hamil. and diag. (tota", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "eigen", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "Updating energy parameters", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "tlmplm", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Setup of H&S matrices", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 600, - "subtimers": [ - { - "timername" : "Interstitial part", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 600 - }, - { - "timername" : "MT part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600, - "subtimers": [ - { - "timername" : "fjgj coefficients", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "non-spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "LO setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - } - ] - }, - { - "timername" : "Matrix redistribution", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - } - ] - }, - { - "timername" : "Diagonalization", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 600 - }, - { - "timername" : "EV output", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600, - "subtimers": [ - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - } - ] - } - ] - } - ] - }, - { - "timername" : "determination of fermi energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - } - ] - }, - { - "timername" : "generation of new charge densi", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "cdnval", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "pwden", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 600 - }, - { - "timername" : "abcof", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 600 - }, - { - "timername" : "cdnval: rhomt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "cdnval: rhonmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "cdnval: rho(n)mtlo", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 600 - }, - { - "timername" : "cdnmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 20, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 20 - } - ] - }, - { - "timername" : "cdngen: cdncore", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - } - ] - }, - { - "timername" : "determination of total energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Charge Density Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10, - "subtimers": [ - { - "timername" : "Reading of distances", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - }, - { - "timername" : "Postprocessing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 10 - } - ] - } - ] - } - ] -} diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/out.error b/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/out.error deleted file mode 100644 index c4b9522e5..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/out.error +++ /dev/null @@ -1,12 +0,0 @@ -I/O warning : failed to load external entity "relax.xml" - - ***************************************** - Run finished successfully - Stop message: - all done - ***************************************** -Rank:0 used 0.667GB/ 708072 kB - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 780 100 40 100 740 195 3613 --:--:-- --:--:-- --:--:-- 3609 -OK diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/out.xml b/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/out.xml deleted file mode 100644 index d5ae164dc..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/out.xml +++ /dev/null @@ -1,962 +0,0 @@ - - - - - - GEN - - - - - - - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/shell.out b/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/shell.out deleted file mode 100644 index ff623d55f..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/shell.out +++ /dev/null @@ -1,53 +0,0 @@ - Welcome to FLEUR (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) - stars are always ordered - -------------------------------------------------------- - Number of OMP-threads: 6 - -------------------------------------------------------- - Iteration: 1 Distance: 8.14285781957964 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 2 Distance: 7.69272567254270 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 3 Distance: 0.857440182319491 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 4 Distance: 0.503262574761058 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 5 Distance: 0.205396212552065 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 6 Distance: 1.842382353475831E-002 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 7 Distance: 1.290131128597136E-002 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 8 Distance: 1.296767210044465E-003 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 9 Distance: 1.303053513264277E-003 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 10 Distance: 1.714546800383610E-004 - Usage data send using curl: usage.json diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/cdn1 b/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/cdn1 deleted file mode 100644 index 28f7a23bb..000000000 Binary files a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/cdn1 and /dev/null differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/inp.xml b/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/inp.xml deleted file mode 100644 index d5ba01f47..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/inp.xml +++ /dev/null @@ -1,369 +0,0 @@ - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/juDFT_times.json b/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/juDFT_times.json deleted file mode 100644 index d5c0aecbd..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/juDFT_times.json +++ /dev/null @@ -1,434 +0,0 @@ -{ - "timername" : "Total Run", - "totaltime" : 4.00000, - "subtimers": [ - { - "timername" : "Initialization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "r_inpXML", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "postprocessInput", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "strgn", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "writeStars", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - }, - { - "timername" : "stepf", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "generation of start-density", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - } - ] - } - ] - }, - { - "timername" : "Qfix", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Open file/memory for IO of eig", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 1 - }, - { - "timername" : "Iteration", - "totaltime" : 4.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "generation of potential", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "psqpw", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "MT-spheres", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "den-pot integrals", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "Vxc in interstitial", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "Vxc in MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - } - ] - }, - { - "timername" : "gen. of hamil. and diag. (tota", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "eigen", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "Updating energy parameters", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "tlmplm", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "Setup of H&S matrices", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 720, - "subtimers": [ - { - "timername" : "Interstitial part", - "totaltime" : 1.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 720 - }, - { - "timername" : "MT part", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720, - "subtimers": [ - { - "timername" : "fjgj coefficients", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "non-spherical setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "LO setup", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - } - ] - }, - { - "timername" : "Matrix redistribution", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - } - ] - }, - { - "timername" : "Diagonalization", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "EV output", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720, - "subtimers": [ - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - } - ] - } - ] - } - ] - }, - { - "timername" : "determination of fermi energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "IO (write)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - } - ] - }, - { - "timername" : "generation of new charge densi", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "cdnval", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "IO (read)", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "pwden", - "totaltime" : 2.00000, - "mintime" : 0.0000E+00, - "maxtime" : 1.00000, - "ncalls" : 720 - }, - { - "timername" : "abcof", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "cdnval: rhomt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "cdnval: rhonmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "cdnval: rho(n)mtlo", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 720 - }, - { - "timername" : "cdnmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - } - ] - }, - { - "timername" : "cdntot", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 24, - "subtimers": [ - { - "timername" : "MT", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 24 - } - ] - }, - { - "timername" : "cdngen: cdncore", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "qpw_to_nmt", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - } - ] - } - ] - }, - { - "timername" : "determination of total energy", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "Charge Density Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12, - "subtimers": [ - { - "timername" : "Reading of distances", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "Mixing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - }, - { - "timername" : "Postprocessing", - "totaltime" : 0.0000E+00, - "mintime" : 0.0000E+00, - "maxtime" : 0.0000E+00, - "ncalls" : 12 - } - ] - } - ] - } - ] -} diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/out.error b/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/out.error deleted file mode 100644 index 1598add06..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/out.error +++ /dev/null @@ -1,12 +0,0 @@ -I/O warning : failed to load external entity "relax.xml" - - ***************************************** - Run finished successfully - Stop message: - all done - ***************************************** -Rank:0 used 0.671GB/ 704052 kB - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 780 100 40 100 740 178 3310 --:--:-- --:--:-- --:--:-- 3318 -OK diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/out.xml b/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/out.xml deleted file mode 100644 index a9de17fa4..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/out.xml +++ /dev/null @@ -1,1064 +0,0 @@ - - - - - - GEN - - - - - - - - - - Si, alpha silicon, bulk, delta project - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355275200000 5.167355275200000 - 5.167355275200000 .000000000000000 5.167355275200000 - 5.167355275200000 5.167355275200000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - - - - - - - - - 0.437500 0.437500 0.437500 - 0.312500 0.437500 0.437500 - 0.187500 0.437500 0.437500 - 0.062500 0.437500 0.437500 - 0.062500 0.500000 0.500000 - 0.187500 0.562500 0.562500 - 0.312500 0.562500 0.562500 - 0.437500 0.437500 0.562500 - 0.312500 0.312500 0.437500 - 0.187500 0.312500 0.437500 - 0.125000 0.375000 0.437500 - 0.125000 0.437500 0.500000 - 0.187500 0.500000 0.625000 - 0.312500 0.437500 0.687500 - 0.312500 0.437500 0.562500 - 0.250000 0.250000 0.437500 - 0.250000 0.375000 0.437500 - 0.250000 0.437500 0.500000 - 0.250000 0.437500 0.625000 - 0.250000 0.500000 0.687500 - 0.187500 0.437500 0.562500 - 0.375000 0.375000 0.437500 - 0.375000 0.437500 0.500000 - 0.375000 0.437500 0.625000 - 0.250000 0.562500 0.625000 - 0.125000 0.500000 0.562500 - 0.437500 0.500000 0.500000 - 0.375000 0.500000 0.562500 - 0.250000 0.500000 0.562500 - 0.375000 0.375000 0.562500 - 0.250000 0.375000 0.562500 - 0.312500 0.312500 0.562500 - 0.312500 0.312500 0.312500 - 0.187500 0.312500 0.312500 - 0.062500 0.312500 0.312500 - 0.062500 0.375000 0.375000 - 0.187500 0.500000 0.500000 - 0.375000 0.375000 0.687500 - 0.187500 0.187500 0.312500 - 0.125000 0.250000 0.312500 - 0.125000 0.312500 0.375000 - 0.187500 0.375000 0.500000 - 0.312500 0.500000 0.625000 - 0.250000 0.250000 0.312500 - 0.250000 0.312500 0.375000 - 0.250000 0.312500 0.500000 - 0.312500 0.375000 0.625000 - 0.312500 0.375000 0.375000 - 0.312500 0.375000 0.500000 - 0.312500 0.500000 0.500000 - 0.187500 0.187500 0.187500 - 0.062500 0.187500 0.187500 - 0.062500 0.250000 0.250000 - 0.187500 0.375000 0.375000 - 0.125000 0.125000 0.187500 - 0.125000 0.187500 0.250000 - 0.187500 0.250000 0.375000 - 0.187500 0.250000 0.250000 - 0.062500 0.062500 0.062500 - 0.062500 0.125000 0.125000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/shell.out b/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/shell.out deleted file mode 100644 index d8463487c..000000000 --- a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/shell.out +++ /dev/null @@ -1,63 +0,0 @@ - Welcome to FLEUR (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) - stars are always ordered - -------------------------------------------------------- - Number of OMP-threads: 6 - -------------------------------------------------------- - Iteration: 1 Distance: 8.14211820818847 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 2 Distance: 7.69204733499301 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 3 Distance: 0.856944507775782 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 4 Distance: 0.501438298327703 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 5 Distance: 0.205605182841977 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 6 Distance: 1.852288792218942E-002 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 7 Distance: 1.291466956352475E-002 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 8 Distance: 1.303177336752010E-003 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 9 Distance: 1.207654054929908E-003 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 10 Distance: 1.741120559732238E-004 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 11 Distance: 3.295363004932020E-005 - Test for time of next iteration: - Time provided (min): 5 - Time used (min): 1 - Time per iter (min): 1 - Iteration: 12 Distance: 9.899258251670823E-006 - Usage data send using curl: usage.json diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/aiida.in b/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/aiida.in deleted file mode 100644 index 53301dfae..000000000 --- a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/aiida.in +++ /dev/null @@ -1,17 +0,0 @@ -A Fleur input generator calculation with aiida -&input cartesian=F / - 0.0000000000 5.1673552979 5.1673552979 - 5.1673552979 0.0000000000 5.1673552979 - 5.1673552979 5.1673552979 0.0000000000 - 1.0000000000 - 1.0000000000 1.0000000000 1.0000000000 - - 2 - 14 0.1250000000 0.1250000000 0.1250000000 - 14 -0.1250000000 -0.1250000000 -0.1250000000 -&atom - element="Si" jri=981 lmax=12 lnonsph=6 rmt=2.1 / -&comp - kmax=3.2 / -&kpt - div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/inp.xml b/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/inp.xml deleted file mode 100644 index 5e48f776a..000000000 --- a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/inp.xml +++ /dev/null @@ -1,418 +0,0 @@ - - - - A Fleur input generator calculation with aiida - - - - - - - - - - .0000000000 .0000000000 .0000000000 - - - - - - - 0.450000 0.450000 0.450000 - 0.350000 0.450000 0.450000 - 0.250000 0.450000 0.450000 - 0.150000 0.450000 0.450000 - 0.050000 0.450000 0.450000 - 0.050000 0.500000 0.500000 - 0.150000 0.550000 0.550000 - 0.250000 0.550000 0.550000 - 0.350000 0.550000 0.550000 - 0.450000 0.450000 0.550000 - 0.350000 0.350000 0.450000 - 0.250000 0.350000 0.450000 - 0.150000 0.350000 0.450000 - 0.100000 0.400000 0.450000 - 0.100000 0.450000 0.500000 - 0.150000 0.500000 0.600000 - 0.250000 0.550000 0.650000 - 0.350000 0.450000 0.650000 - 0.350000 0.450000 0.550000 - 0.250000 0.250000 0.450000 - 0.200000 0.300000 0.450000 - 0.200000 0.400000 0.450000 - 0.200000 0.450000 0.500000 - 0.200000 0.450000 0.600000 - 0.250000 0.500000 0.700000 - 0.250000 0.450000 0.650000 - 0.250000 0.450000 0.550000 - 0.300000 0.300000 0.450000 - 0.300000 0.400000 0.450000 - 0.300000 0.450000 0.500000 - 0.300000 0.450000 0.600000 - 0.300000 0.450000 0.700000 - 0.200000 0.500000 0.650000 - 0.150000 0.450000 0.550000 - 0.400000 0.400000 0.450000 - 0.400000 0.450000 0.500000 - 0.400000 0.450000 0.600000 - 0.300000 0.550000 0.600000 - 0.200000 0.550000 0.600000 - 0.100000 0.500000 0.550000 - 0.450000 0.500000 0.500000 - 0.400000 0.500000 0.550000 - 0.300000 0.500000 0.550000 - 0.200000 0.500000 0.550000 - 0.400000 0.400000 0.550000 - 0.300000 0.400000 0.550000 - 0.200000 0.400000 0.550000 - 0.300000 0.300000 0.550000 - 0.250000 0.350000 0.550000 - 0.350000 0.350000 0.550000 - 0.350000 0.350000 0.350000 - 0.250000 0.350000 0.350000 - 0.150000 0.350000 0.350000 - 0.050000 0.350000 0.350000 - 0.050000 0.400000 0.400000 - 0.150000 0.500000 0.500000 - 0.250000 0.600000 0.600000 - 0.350000 0.350000 0.650000 - 0.250000 0.250000 0.350000 - 0.150000 0.250000 0.350000 - 0.100000 0.300000 0.350000 - 0.100000 0.350000 0.400000 - 0.150000 0.400000 0.500000 - 0.250000 0.500000 0.600000 - 0.300000 0.400000 0.650000 - 0.200000 0.200000 0.350000 - 0.200000 0.300000 0.350000 - 0.200000 0.350000 0.400000 - 0.200000 0.350000 0.500000 - 0.250000 0.400000 0.600000 - 0.300000 0.500000 0.650000 - 0.300000 0.300000 0.350000 - 0.300000 0.350000 0.400000 - 0.300000 0.350000 0.500000 - 0.300000 0.350000 0.600000 - 0.350000 0.400000 0.700000 - 0.350000 0.400000 0.400000 - 0.350000 0.400000 0.500000 - 0.350000 0.400000 0.600000 - 0.350000 0.500000 0.500000 - 0.350000 0.500000 0.600000 - 0.400000 0.400000 0.650000 - 0.250000 0.250000 0.250000 - 0.150000 0.250000 0.250000 - 0.050000 0.250000 0.250000 - 0.050000 0.300000 0.300000 - 0.150000 0.400000 0.400000 - 0.250000 0.500000 0.500000 - 0.150000 0.150000 0.250000 - 0.100000 0.200000 0.250000 - 0.100000 0.250000 0.300000 - 0.150000 0.300000 0.400000 - 0.250000 0.400000 0.500000 - 0.200000 0.200000 0.250000 - 0.200000 0.250000 0.300000 - 0.200000 0.250000 0.400000 - 0.250000 0.300000 0.500000 - 0.250000 0.300000 0.300000 - 0.250000 0.300000 0.400000 - 0.250000 0.400000 0.400000 - 0.150000 0.150000 0.150000 - 0.050000 0.150000 0.150000 - 0.050000 0.200000 0.200000 - 0.150000 0.300000 0.300000 - 0.100000 0.100000 0.150000 - 0.100000 0.150000 0.200000 - 0.150000 0.200000 0.300000 - 0.150000 0.200000 0.200000 - 0.050000 0.050000 0.050000 - 0.050000 0.100000 0.100000 - - - - - - - - - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - 0 1 0 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 0 0 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 1 .0000000000 - 0 1 0 .0000000000 - 1 0 0 .0000000000 - - - 1 1 1 .5000000000 - -1 0 0 .0000000000 - 0 -1 0 .0000000000 - - - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - -1 0 0 .0000000000 - - - 0 0 1 .0000000000 - 1 0 0 .0000000000 - 0 1 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - -1 0 0 .0000000000 - 1 1 1 .5000000000 - 0 -1 0 .0000000000 - - - 0 1 0 .0000000000 - 0 0 1 .0000000000 - 1 0 0 .0000000000 - - - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - -1 0 0 .0000000000 - - - 1 0 0 .0000000000 - 0 0 1 .0000000000 - 0 1 0 .0000000000 - - - 1 0 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 1 0 .0000000000 - -1 -1 -1 .5000000000 - 0 0 1 .0000000000 - - - 0 -1 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 0 0 .0000000000 - 0 0 -1 .0000000000 - 1 1 1 .5000000000 - - - -1 -1 -1 .5000000000 - 1 0 0 .0000000000 - 0 0 1 .0000000000 - - - -1 -1 -1 .5000000000 - 0 1 0 .0000000000 - 0 0 1 .0000000000 - - - 0 0 -1 .0000000000 - 0 -1 0 .0000000000 - 1 1 1 .5000000000 - - - 0 0 -1 .0000000000 - -1 0 0 .0000000000 - 1 1 1 .5000000000 - - - - - .000000000000000 5.167355297900000 5.167355297900000 - 5.167355297900000 .000000000000000 5.167355297900000 - 5.167355297900000 5.167355297900000 .000000000000000 - - - - - - - - - - - - - - - 1.000/8.000 1.000/8.000 1.000/8.000 - -1.000/8.000 -1.000/8.000 -1.000/8.000 - - - - - - - - - - - - - - - - - diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/out b/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/out deleted file mode 100644 index 33647251c..000000000 --- a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/out +++ /dev/null @@ -1,683 +0,0 @@ -line: 1>A Fleur input generator calculation with aiida -line: 2>&input cartesian=F / -line: 3>0.0000000000 5.1673552979 5.1673552979 -line: 4>5.1673552979 0.0000000000 5.1673552979 -line: 5>5.1673552979 5.1673552979 0.0000000000 -line: 6>1.0000000000 -line: 7>1.0000000000 1.0000000000 1.0000000000 -line: 8> -line: 9>2 -line: 10>14 0.1250000000 0.1250000000 0.1250000000 -line: 11>14 -0.1250000000 -0.1250000000 -0.1250000000 -line: 12>&atom -line: 13>element="Si" jri=981 lmax=12 lnonsph=6 rmt=2.1 / - - A Fleur input generator calculation with aiida - - film= F cartesian= F - checkinp= F symor= F - -a1 = 0.00000 5.16736 5.16736 -a2 = 5.16736 0.00000 5.16736 -a3 = 5.16736 5.16736 0.00000 - -dvac= 0.00000 aa = 1.00000 -scale = 1.00000 1.00000 1.00000 - -natin= 2 Z = 14 14 - positions: - 0.12500 0.12500 0.12500 - -0.12500 -0.12500 -0.12500 - - generators: 0 (excluding identity) - - - Lattice information: - -------------------- - - overall lattice constant a0 = 1.000000 bohr - - real-space primitive lattice vectors in units of a_{x,y,z} - a_1: 0.000000 5.167355 5.167355 - a_2: 5.167355 0.000000 5.167355 - a_3: 5.167355 5.167355 0.000000 - - lattice constants a_x, a_y, a_z = 1.000000 1.000000 1.000000 - volume of unit cell (a.u.^3) = 275.952903 - -dbg: lattice matrices - 275.952903063054 -dbg: as : - 0.000000 5.167355 5.167355 - 5.167355 0.000000 5.167355 - 5.167355 5.167355 0.000000 -dbg: bs : - -0.096761 0.096761 0.096761 - 0.096761 -0.096761 0.096761 - 0.096761 0.096761 -0.096761 -dbg: amat : - 0.000000 5.167355 5.167355 - 5.167355 0.000000 5.167355 - 5.167355 5.167355 0.000000 -dbg: bmat : - -0.303985 0.303985 0.303985 - 0.303985 -0.303985 0.303985 - 0.303985 0.303985 -0.303985 -dbg: amatinv : - -0.096761 0.096761 0.096761 - 0.096761 -0.096761 0.096761 - 0.096761 0.096761 -0.096761 -dbg: aamat : - 53.403122 26.701561 26.701561 - 26.701561 53.403122 26.701561 - 26.701561 26.701561 53.403122 -dbg: bbmat : - 0.277220 -0.092407 -0.092407 - -0.092407 0.277220 -0.092407 - -0.092407 -0.092407 0.277220 - -dbg: lattice vectors : -vector 1 : 0.00000 5.16736 5.16736 length : 7.30774 -vector 2 : 5.16736 0.00000 5.16736 length : 7.30774 -vector 3 : 5.16736 5.16736 0.00000 length : 7.30774 -angle between vectors (1,2) = 60.00000 -angle between vectors (1,3) = 60.00000 -angle between vectors (2,3) = 60.00000 - -dbg: reciprocal lattice vectors : -vector 1 : -0.30398 0.30398 0.30398 length : 0.52652 -vector 2 : 0.30398 -0.30398 0.30398 length : 0.52652 -vector 3 : 0.30398 0.30398 -0.30398 length : 0.52652 -angle between vectors (1,2) =109.47122 -angle between vectors (1,3) =109.47122 -angle between vectors (2,3) =109.47122 - - - Point group of the Bravais lattice has 48 operations - - DBG: symor,zorth,oldfleur : F F F - DBG: optype : 1 -2 2 -2 2 -2 -1 2 -4 3 2 -3 2 3 -4 -3 2 -4 -3 3 -2 2 4 -4 -3 2 3 -4 -2 4 -3 3 -2 4 -4 2 -3 3 4 -2 -2 3 4 -3 3 -2 -3 4 - DBG: invsym,invs,zrfs,invs2 : T T F F - DBG: (before reorder) invsop,zrfsop,invs2op : 7 0 0 - - Space group information: - ------------------------ - 48 operations - space group is nonsymmorphic - has inversion symmetry - - - Operations: (in International notation) - --------------------------------------- - lattice coordinates (scaled) Cartesian coordinates - - operation 1: 1 (inverse = 1) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 2: 2 (inverse = 2) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - - operation 3: 2 (inverse = 3) - ( -1 0 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 2.584 ) - ( 0 -1 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - _ - operation 4: 2 (inverse = 4) - ( 0 -1 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 2.584 ) - ( -1 0 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - - operation 5: 2 (inverse = 5) - ( 0 1 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( 1 0 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - _ - operation 6: 2 (inverse = 6) - ( 1 0 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 2.584 ) - ( 0 1 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - _ - operation 7: 1 (inverse = 7) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - - operation 8: 2 (inverse = 8) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - _ - operation 9: 4 (inverse = 18) - ( 0 0 1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( 1 0 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - - operation 10: 3 (inverse = 27) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 2.584 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 11: 2 (inverse = 11) - ( 1 1 1 ) ( 0.500 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 2.584 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 2.584 ) - _ - operation 12: 3 (inverse = 16) - ( 1 1 1 ) ( 0.500 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 2.584 ) - ( 0 0 -1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 2.584 ) - - operation 13: 2 (inverse = 13) - ( -1 0 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 2.584 ) - - operation 14: 3 (inverse = 20) - ( 1 0 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 2.584 ) - ( 0 0 1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - _ - operation 15: 4 (inverse = 28) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 2.584 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - _ - operation 16: 3 (inverse = 12) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 2.584 ) - - operation 17: 2 (inverse = 17) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - _ - operation 18: 4 (inverse = 9) - ( 0 1 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 2.584 ) - _ - operation 19: 3 (inverse = 25) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 20: 3 (inverse = 14) - ( 1 0 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 2.584 ) - _ - operation 21: 2 (inverse = 21) - ( 1 1 1 ) ( 0.500 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 2.584 ) - ( 0 -1 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 2.584 ) - - operation 22: 2 (inverse = 22) - ( 0 0 1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 2.584 ) - - operation 23: 4 (inverse = 34) - ( 1 1 1 ) ( 0.500 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 -1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( -1 0 0 ) ( 0.000 ) ( -0.00000 -0.00000 1.00000 ) ( 2.584 ) - _ - operation 24: 4 (inverse = 35) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 -0.00000 -1.00000 ) ( 2.584 ) - _ - operation 25: 3 (inverse = 19) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - - operation 26: 2 (inverse = 26) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 27: 3 (inverse = 10) - ( -1 -1 -1 ) ( 0.500 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 2.584 ) - ( 1 0 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 2.584 ) - _ - operation 28: 4 (inverse = 15) - ( -1 -1 -1 ) ( 0.500 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 2.584 ) - ( 0 1 0 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 2.584 ) - _ - operation 29: 2 (inverse = 29) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - - operation 30: 4 (inverse = 43) - ( 1 1 1 ) ( 0.500 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 2.584 ) - ( 0 -1 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 2.584 ) - _ - operation 31: 3 (inverse = 47) - ( 1 1 1 ) ( 0.500 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( -1 0 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 2.584 ) - - operation 32: 3 (inverse = 38) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - _ - operation 33: 2 (inverse = 33) - ( 0 0 -1 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 2.584 ) - - operation 34: 4 (inverse = 23) - ( 0 0 -1 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 2.584 ) - _ - operation 35: 4 (inverse = 24) - ( -1 -1 -1 ) ( 0.500 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 2.584 ) - ( 1 0 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 2.584 ) - - operation 36: 2 (inverse = 36) - ( -1 -1 -1 ) ( 0.500 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 2.584 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 2.584 ) - _ - operation 37: 3 (inverse = 44) - ( -1 0 0 ) ( 0.000 ) ( -0.00000 1.00000 -0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -0.00000 0.00000 -1.00000 ) ( 0.000 ) - ( 0 -1 0 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 2.584 ) - - operation 38: 3 (inverse = 32) - ( 0 1 0 ) ( 0.000 ) ( -0.00000 1.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 0.00000 1.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 39: 4 (inverse = 48) - ( 0 -1 0 ) ( 0.000 ) ( 1.00000 -0.00000 -0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( 0.00000 -0.00000 -1.00000 ) ( 0.000 ) - ( -1 0 0 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 2.584 ) - _ - operation 40: 2 (inverse = 40) - ( 1 0 0 ) ( 0.000 ) ( 1.00000 -0.00000 0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -0.00000 1.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - _ - operation 41: 2 (inverse = 41) - ( 1 0 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -1.00000 -0.00000 -0.00000 ) ( 2.584 ) - - operation 42: 3 (inverse = 45) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 2.584 ) - ( -1 -1 -1 ) ( 0.500 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 0 1 ) ( 0.000 ) ( -0.00000 -1.00000 -0.00000 ) ( 2.584 ) - - operation 43: 4 (inverse = 30) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 2.584 ) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -1.00000 -0.00000 0.00000 ) ( 0.000 ) - _ - operation 44: 3 (inverse = 37) - ( -1 0 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 2.584 ) - ( 0 0 -1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -0.00000 -1.00000 0.00000 ) ( 0.000 ) - - operation 45: 3 (inverse = 42) - ( -1 -1 -1 ) ( 0.500 ) ( 0.00000 1.00000 -0.00000 ) ( 0.000 ) - ( 1 0 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 2.584 ) - ( 0 0 1 ) ( 0.000 ) ( -1.00000 0.00000 0.00000 ) ( 2.584 ) - _ - operation 46: 2 (inverse = 46) - ( -1 -1 -1 ) ( 0.500 ) ( 1.00000 0.00000 -0.00000 ) ( 0.000 ) - ( 0 1 0 ) ( 0.000 ) ( 0.00000 0.00000 -1.00000 ) ( 2.584 ) - ( 0 0 1 ) ( 0.000 ) ( 0.00000 -1.00000 0.00000 ) ( 2.584 ) - _ - operation 47: 3 (inverse = 31) - ( 0 0 -1 ) ( 0.000 ) ( 0.00000 1.00000 0.00000 ) ( 2.584 ) - ( 0 -1 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( -1.00000 0.00000 -0.00000 ) ( 0.000 ) - - operation 48: 4 (inverse = 39) - ( 0 0 -1 ) ( 0.000 ) ( 1.00000 0.00000 0.00000 ) ( 2.584 ) - ( -1 0 0 ) ( 0.000 ) ( 0.00000 0.00000 1.00000 ) ( 2.584 ) - ( 1 1 1 ) ( 0.500 ) ( 0.00000 -1.00000 -0.00000 ) ( 0.000 ) - - Multiplcation table: {R_j|t_j}{R_i|t_i} - operation j= 1 : 1 2 3 4 5 6 7 8 9 10 11 12 - 13 14 15 16 17 18 19 20 21 22 23 24 - 25 26 27 28 29 30 31 32 33 34 35 36 - 37 38 39 40 41 42 43 44 45 46 47 48 - operation j= 2 : 2 1 4 3 6 5 8 7 14 15 16 13 - 12 9 10 11 25 27 26 28 34 35 33 36 - 17 19 18 20 38 37 39 40 23 21 22 24 - 30 29 31 32 45 46 47 48 41 42 43 44 - operation j= 3 : 3 4 1 2 8 7 6 5 25 26 27 28 - 20 17 19 18 14 16 15 13 35 34 36 33 - 9 10 11 12 47 45 46 48 24 22 21 23 - 41 43 42 44 37 39 38 40 30 31 29 32 - operation j= 4 : 4 3 2 1 7 8 5 6 17 19 18 20 - 28 25 26 27 9 11 10 12 22 21 24 23 - 14 15 16 13 43 41 42 44 36 35 34 33 - 45 47 46 48 30 31 29 32 37 39 38 40 - operation j= 5 : 5 6 8 7 1 2 4 3 40 38 39 37 - 30 32 29 31 48 46 47 45 33 36 34 35 - 44 43 42 41 15 13 16 14 21 23 24 22 - 12 10 11 9 28 27 26 25 20 18 19 17 - operation j= 6 : 6 5 7 8 2 1 3 4 32 29 31 30 - 37 40 38 39 44 42 43 41 23 24 21 22 - 48 47 46 45 10 12 11 9 34 33 36 35 - 13 15 16 14 20 18 19 17 28 27 26 25 - operation j= 7 : 7 8 6 5 4 3 1 2 48 47 46 45 - 41 44 43 42 40 39 38 37 36 33 35 34 - 32 29 31 30 26 28 27 25 22 24 23 21 - 20 19 18 17 13 16 15 14 12 11 10 9 - operation j= 8 : 8 7 5 6 3 4 2 1 44 43 42 41 - 45 48 47 46 32 31 29 30 24 23 22 21 - 40 38 39 37 19 20 18 17 35 36 33 34 - 28 26 27 25 12 11 10 9 13 16 15 14 - operation j= 9 : 9 10 12 11 46 45 48 47 36 35 33 34 - 25 28 27 26 4 1 3 2 39 40 37 38 - 43 44 41 42 14 16 13 15 17 19 20 18 - 8 6 7 5 32 29 31 30 24 22 23 21 - operation j=10 : 10 9 11 12 45 46 47 48 28 27 26 25 - 34 36 35 33 43 41 44 42 19 20 17 18 - 4 3 1 2 6 8 7 5 37 39 40 38 - 16 14 13 15 24 22 23 21 32 29 31 30 - operation j=11 : 11 12 10 9 48 47 46 45 4 3 1 2 - 42 43 44 41 36 33 35 34 40 39 38 37 - 28 27 26 25 31 32 29 30 18 20 19 17 - 24 23 22 21 16 13 14 15 8 7 6 5 - operation j=12 : 12 11 9 10 47 48 45 46 43 44 41 42 - 2 4 3 1 28 26 27 25 20 19 18 17 - 36 35 33 34 23 24 22 21 38 40 39 37 - 32 31 29 30 8 7 6 5 16 13 14 15 - operation j=13 : 13 16 14 15 43 44 41 42 47 48 45 46 - 1 3 4 2 20 19 18 17 28 26 27 25 - 24 22 23 21 33 36 35 34 29 32 31 30 - 40 39 38 37 7 8 5 6 11 12 9 10 - operation j=14 : 14 15 13 16 42 41 44 43 24 22 23 21 - 17 20 18 19 3 2 4 1 31 32 30 29 - 47 48 45 46 9 11 12 10 25 26 28 27 - 7 5 8 6 40 38 39 37 36 35 33 34 - operation j=15 : 15 14 16 13 41 42 43 44 20 18 19 17 - 21 24 22 23 47 45 48 46 26 28 25 27 - 3 4 2 1 5 7 8 6 30 31 32 29 - 11 9 12 10 36 35 33 34 40 38 39 37 - operation j=16 : 16 13 15 14 44 43 42 41 3 4 2 1 - 46 47 48 45 24 23 22 21 32 31 29 30 - 20 18 19 17 39 40 38 37 27 28 26 25 - 36 33 35 34 11 12 9 10 7 8 5 6 - operation j=17 : 17 19 20 18 39 37 40 38 33 34 36 35 - 14 13 16 15 1 4 2 3 46 48 45 47 - 29 32 30 31 25 27 28 26 9 10 12 11 - 6 8 5 7 44 43 42 41 23 21 24 22 - operation j=18 : 18 20 19 17 40 38 39 37 1 2 4 3 - 31 29 32 30 33 36 34 35 48 46 47 45 - 13 16 15 14 42 44 43 41 11 12 10 9 - 23 24 21 22 27 28 25 26 6 5 8 7 - operation j=19 : 19 17 18 20 37 39 38 40 13 16 15 14 - 35 33 34 36 29 30 32 31 10 12 9 11 - 1 2 4 3 8 6 5 7 45 46 48 47 - 27 25 28 26 23 21 24 22 44 43 42 41 - operation j=20 : 20 18 17 19 38 40 37 39 29 32 30 31 - 3 1 2 4 13 15 16 14 12 10 11 9 - 33 34 36 35 24 23 21 22 47 48 46 45 - 44 42 43 41 6 5 8 7 27 28 25 26 - operation j=21 : 21 23 24 22 33 34 36 35 39 37 40 38 - 15 16 13 14 46 48 45 47 1 4 2 3 - 27 28 25 26 30 29 32 31 5 6 8 7 - 10 12 9 11 43 44 41 42 19 17 20 18 - operation j=22 : 22 24 23 21 36 35 33 34 46 45 48 47 - 26 27 28 25 39 40 37 38 4 1 3 2 - 16 13 14 15 41 43 44 42 7 8 6 5 - 19 20 17 18 29 32 30 31 10 9 12 11 - operation j=23 : 23 21 22 24 34 33 35 36 16 13 14 15 - 38 39 37 40 27 25 28 26 6 8 5 7 - 46 45 48 47 12 10 9 11 2 1 4 3 - 29 30 32 31 19 17 20 18 43 44 41 42 - operation j=24 : 24 22 21 23 35 36 34 33 27 28 25 26 - 47 46 45 48 16 14 13 15 8 6 7 5 - 39 37 40 38 20 19 17 18 3 4 1 2 - 43 41 44 42 10 9 12 11 29 32 30 31 - operation j=25 : 25 26 28 27 31 30 32 29 23 21 24 22 - 9 12 11 10 2 3 1 4 42 44 41 43 - 38 40 37 39 17 18 20 19 14 15 13 16 - 5 7 6 8 48 47 46 45 33 34 36 35 - operation j=26 : 26 25 27 28 30 31 29 32 12 11 10 9 - 22 23 21 24 38 37 40 39 15 13 14 16 - 2 1 3 4 7 5 6 8 41 42 44 43 - 18 17 20 19 33 34 36 35 48 47 46 45 - operation j=27 : 27 28 26 25 32 29 31 30 2 1 3 4 - 39 38 40 37 23 24 21 22 44 42 43 41 - 12 11 10 9 46 48 47 45 16 13 15 14 - 33 36 34 35 18 20 17 19 5 6 7 8 - operation j=28 : 28 27 25 26 29 32 30 31 38 40 37 39 - 4 2 1 3 12 10 11 9 13 15 16 14 - 23 21 24 22 36 33 34 35 43 44 42 41 - 48 46 47 45 5 6 7 8 18 20 17 19 - operation j=29 : 29 32 31 30 28 27 26 25 45 46 47 48 - 33 35 36 34 19 20 17 18 43 41 44 42 - 8 7 6 5 1 4 3 2 13 16 14 15 - 39 40 37 38 22 24 21 23 9 10 11 12 - operation j=30 : 30 31 32 29 26 25 28 27 19 17 20 18 - 5 8 7 6 45 47 46 48 41 43 42 44 - 35 36 34 33 21 22 24 23 15 14 16 13 - 9 11 10 12 4 3 1 2 39 37 40 38 - operation j=31 : 31 30 29 32 25 26 27 28 8 7 6 5 - 18 19 17 20 35 34 36 33 14 16 15 13 - 45 46 47 48 11 9 10 12 42 41 43 44 - 22 21 24 23 39 37 40 38 4 3 1 2 - operation j=32 : 32 29 30 31 27 28 25 26 35 36 34 33 - 48 45 46 47 8 6 7 5 16 14 13 15 - 19 17 20 18 40 39 37 38 44 43 41 42 - 4 1 3 2 9 10 11 12 22 24 21 23 - operation j=33 : 33 34 35 36 21 23 22 24 11 12 9 10 - 29 31 30 32 18 17 20 19 5 7 6 8 - 42 41 44 43 13 15 14 16 1 2 3 4 - 38 37 40 39 26 25 28 27 47 48 45 46 - operation j=34 : 34 33 36 35 23 21 24 22 31 30 32 29 - 10 11 12 9 42 44 41 43 2 3 1 4 - 18 20 17 19 37 38 40 39 6 5 7 8 - 15 13 14 16 47 48 45 46 26 25 28 27 - operation j=35 : 35 36 33 34 24 22 23 21 42 41 44 43 - 19 18 20 17 31 32 30 29 3 2 4 1 - 11 12 9 10 45 47 48 46 8 7 5 6 - 26 28 25 27 38 40 37 39 15 14 13 16 - operation j=36 : 36 35 34 33 22 24 21 23 18 20 17 19 - 43 42 41 44 11 9 12 10 7 5 8 6 - 31 30 32 29 28 26 25 27 4 3 2 1 - 47 45 48 46 15 14 13 16 38 40 37 39 - operation j=37 : 37 39 40 38 19 17 20 18 26 25 28 27 - 6 7 8 5 41 43 42 44 45 47 46 48 - 22 24 21 23 34 35 36 33 10 9 11 12 - 14 16 15 13 3 4 2 1 31 30 32 29 - operation j=38 : 38 40 39 37 20 18 19 17 41 42 43 44 - 23 22 24 21 26 28 25 27 47 45 48 46 - 7 8 5 6 2 3 4 1 12 11 9 10 - 31 32 30 29 35 36 34 33 14 15 16 13 - operation j=39 : 39 37 38 40 17 19 18 20 7 8 5 6 - 27 26 25 28 22 21 24 23 9 11 10 12 - 41 42 43 44 16 14 15 13 46 45 47 48 - 35 34 36 33 31 30 32 29 3 4 2 1 - operation j=40 : 40 38 37 39 18 20 17 19 22 24 21 23 - 44 41 42 43 7 5 8 6 11 9 12 10 - 26 25 28 27 32 31 30 29 48 47 45 46 - 3 2 4 1 14 15 16 13 35 36 34 33 - operation j=41 : 41 42 44 43 15 14 13 16 10 9 12 11 - 7 6 5 8 37 38 39 40 30 29 31 32 - 34 33 35 36 22 21 23 24 26 25 27 28 - 17 18 19 20 1 2 4 3 46 45 48 47 - operation j=42 : 42 41 43 44 14 15 16 13 6 5 8 7 - 11 10 9 12 34 35 33 36 25 27 26 28 - 37 39 38 40 18 17 19 20 31 30 29 32 - 21 22 23 24 46 45 48 47 1 2 4 3 - operation j=43 : 43 44 42 41 13 16 15 14 37 39 38 40 - 36 34 33 35 10 12 9 11 29 30 32 31 - 6 5 8 7 4 1 2 3 28 27 25 26 - 46 48 45 47 21 23 22 24 17 19 18 20 - operation j=44 : 44 43 41 42 16 13 14 15 34 33 35 36 - 40 37 39 38 6 8 5 7 27 25 28 26 - 10 9 12 11 48 46 45 47 32 29 30 31 - 1 4 2 3 17 19 18 20 21 23 22 24 - operation j=45 : 45 46 48 47 10 9 12 11 15 14 13 16 - 8 5 6 7 30 29 31 32 37 38 39 40 - 21 23 22 24 35 34 33 36 19 17 18 20 - 25 27 26 28 2 1 3 4 42 41 44 43 - operation j=46 : 46 45 47 48 9 10 11 12 5 6 7 8 - 16 15 14 13 21 22 23 24 17 18 19 20 - 30 31 29 32 27 25 26 28 39 37 38 40 - 34 35 33 36 42 41 44 43 2 1 3 4 - operation j=47 : 47 48 46 45 12 11 10 9 30 31 29 32 - 24 21 23 22 15 13 14 16 38 37 40 39 - 5 6 7 8 3 2 1 4 20 18 17 19 - 42 44 41 43 34 33 35 36 25 26 27 28 - operation j=48 : 48 47 45 46 11 12 9 10 21 23 22 24 - 32 30 31 29 5 7 6 8 18 17 20 19 - 15 14 13 16 44 42 41 43 40 38 37 39 - 2 3 1 4 25 26 27 28 34 33 35 36 - - - Space group can be generated using 5 generators: 7 10 36 5 2 - - generators (in lattice coordinates): - -&gen 5 - - -1 0 0 0.00000 - 0 -1 0 0.00000 - 0 0 -1 0.00000 - - 0 0 1 0.00000 - 0 1 0 0.00000 - -1 -1 -1 0.50000 - - -1 -1 -1 0.50000 - 0 0 1 0.00000 - 0 1 0 0.00000 - - 0 1 0 0.00000 - 1 0 0 0.00000 - -1 -1 -1 0.50000 - - 0 1 0 0.00000 - 1 0 0 0.00000 - 0 0 1 0.00000 - -/ ! end generators - - - - Atomic positions: - ----------------- - atom types = 1 - total = 2 - - lattice coordinates (scaled) Cartesian coordinates atom - - atom type 1: atomic identification number = 14.0 representative = 1 - 0.125000 0.125000 0.125000 1.291839 1.291839 1.291839 1 - -0.125000 -0.125000 -0.125000 -1.291839 -1.291839 -1.291839 2 - -atoms% 1 atoms 2 - Z( 1)= 14 atoms 2 - 0.125000 0.125000 0.125000 1 - -0.125000 -0.125000 -0.125000 2 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx -Si 14 8 721 2.181592 0.015958 -k_max = 3.66705 -G_max =11.00114 - - =============================================== - === modifying atomic input for &(all)atom === - =============================================== - -for atom 1 (Si) changed rmt to 2.100000 -for atom 1 (Si) changed jri to 981 -for atom 1 (Si) changed lmax to 12 -for atom 1 (Si) changed lnonsph to 6 -line: 14>&comp -line: 15>kmax=3.2 / -Valence Electrons = 8 - ---------------------------------------------------- - Suggested values for input: - - Atom Z lmax jri rmt dx -Si 14 8 721 2.181592 0.015958 -k_max = 3.66705 -G_max =11.00114 -line: 16>&kpt -line: 17>div1=10 div2=10 div3=10 tkb=0.0005 / - 7.30774394389065 7.30774394389065 7.30774394389065 - 0.500000000000000 0.500000000000000 0.500000000000000 - face centered cubic - values accepted unchanged - 10 10 10 nmop(i),i=1,3 - orientation of boundary faces - 1 -1 -0.5026658 ifac,iside,orient for xvec - 2 -1 -0.4120666 ifac,iside,orient for xvec - 3 -1 -0.0324508 ifac,iside,orient for xvec - 4 -1 -0.0335191 ifac,iside,orient for xvec - 5 -1 -0.0183084 ifac,iside,orient for xvec -Bravais lattice vectors - 0.000000 5.167355 5.167355 - 5.167355 0.000000 5.167355 - 5.167355 5.167355 0.000000 -reciprocal lattice vectors - -0.607969 0.607969 0.607969 - 0.607969 -0.607969 0.607969 - 0.607969 0.607969 -0.607969 - 10 10 10 Monkhorst-Pack-parameters - 0 nreg; k-points in irreducible wedge of BZ - Monkhorst-Pack-fractions - 0 nbound; no k-points on boundary of BZ - 1 idim - -0.4500000 - -0.3500000 - -0.2500000 - -0.1500000 - -0.0500000 - 0.0500000 - 0.1500000 - 0.2500000 - 0.3500000 - 0.4500000 - 2 idim - -0.4500000 - -0.3500000 - -0.2500000 - -0.1500000 - -0.0500000 - 0.0500000 - 0.1500000 - 0.2500000 - 0.3500000 - 0.4500000 - 3 idim - -0.4500000 - -0.3500000 - -0.2500000 - -0.1500000 - -0.0500000 - 0.0500000 - 0.1500000 - 0.2500000 - 0.3500000 - 0.4500000 - -k-point count: 110 - -k-point mesh: 10 10 10 -k-point density: 9.496374 9.496374 9.496374 - diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/shell.out b/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/shell.out deleted file mode 100644 index 91cd3bb77..000000000 --- a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/shell.out +++ /dev/null @@ -1,2 +0,0 @@ - Welcome to FLEUR - inpgen (www.flapw.de) - MaX-Release 4.0 (www.max-centre.eu) diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/FORCES b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/FORCES new file mode 100644 index 000000000..b13fc935e --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/FORCES @@ -0,0 +1,4 @@ +1 +1 # + 3.7728139991983433E-021 2.4671467979652042E-020 5.0437166001367627E-021 force + 2.4671467979652042E-020 3.7728139991983433E-021 -5.0437166001367627E-021 force diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/JUDFT_WARN_ONLY similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/JUDFT_WARN_ONLY rename to tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/JUDFT_WARN_ONLY diff --git a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/inp.xml b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/inp.xml new file mode 100644 index 000000000..6de90dfbf --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/inp.xml @@ -0,0 +1,620 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/juDFT_times.json b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/juDFT_times.json new file mode 100644 index 000000000..ef74d0c7f --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/juDFT_times.json @@ -0,0 +1,716 @@ +{ + "timername" : "Total Run", + "totaltime" : 31.62243, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.10328, + "mintime" : 0.10328, + "maxtime" : 0.10328, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 1.4169E-02, + "mintime" : 1.4169E-02, + "maxtime" : 1.4169E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 1.1758E-03, + "mintime" : 1.1758E-03, + "maxtime" : 1.1758E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 7.5092E-03, + "mintime" : 7.5092E-03, + "maxtime" : 7.5092E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.1130E-03, + "mintime" : 4.1130E-03, + "maxtime" : 4.1130E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.1116E-03, + "mintime" : 4.1116E-03, + "maxtime" : 4.1116E-03, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 8.6693E-02, + "mintime" : 8.6693E-02, + "maxtime" : 8.6693E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 4.1970E-02, + "mintime" : 4.1970E-02, + "maxtime" : 4.1970E-02, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 7.7560E-04, + "mintime" : 7.7560E-04, + "maxtime" : 7.7560E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.9977E-07, + "mintime" : 5.9977E-07, + "maxtime" : 5.9977E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 6.9832E-05, + "mintime" : 6.9832E-05, + "maxtime" : 6.9832E-05, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 31.43008, + "mintime" : 2.33861, + "maxtime" : 2.80506, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 3.12754, + "mintime" : 0.20286, + "maxtime" : 0.42132, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.54568, + "mintime" : 2.7270E-02, + "maxtime" : 6.2721E-02, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.43160, + "mintime" : 2.0821E-02, + "maxtime" : 5.6344E-02, + "ncalls" : 13 + }, + { + "timername" : "loop", + "totaltime" : 0.11395, + "mintime" : 5.9646E-03, + "maxtime" : 3.8045E-02, + "ncalls" : 13 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 4.1174E-05, + "mintime" : 2.6799E-06, + "maxtime" : 6.0801E-06, + "ncalls" : 13 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.14506, + "mintime" : 6.0541E-03, + "maxtime" : 3.7515E-02, + "ncalls" : 13 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.16400, + "mintime" : 2.8035E-03, + "maxtime" : 0.12477, + "ncalls" : 13 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.55303, + "mintime" : 1.8898E-02, + "maxtime" : 0.15719, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 3.1250E-03, + "mintime" : 2.1694E-04, + "maxtime" : 4.8523E-04, + "ncalls" : 13 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.10210, + "mintime" : 2.8933E-03, + "maxtime" : 6.5753E-02, + "ncalls" : 13 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.6310E-06, + "mintime" : 1.8021E-07, + "maxtime" : 3.7020E-07, + "ncalls" : 13 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.25914, + "mintime" : 2.9689E-03, + "maxtime" : 7.8930E-02, + "ncalls" : 26 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.0508E-06, + "mintime" : 3.4040E-07, + "maxtime" : 7.5018E-07, + "ncalls" : 13 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 1.71756, + "mintime" : 0.10549, + "maxtime" : 0.17111, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 8.6754E-03, + "mintime" : 6.5090E-04, + "maxtime" : 6.8927E-04, + "ncalls" : 13 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.34227, + "mintime" : 1.8336E-02, + "maxtime" : 5.4240E-02, + "ncalls" : 13 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 4.3395E-02, + "mintime" : 6.7958E-04, + "maxtime" : 1.5472E-03, + "ncalls" : 52 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.6652E-05, + "mintime" : 9.0012E-07, + "maxtime" : 2.1299E-06, + "ncalls" : 13 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 17.01821, + "mintime" : 1.28828, + "maxtime" : 1.34497, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 17.01819, + "mintime" : 1.28828, + "maxtime" : 1.34497, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 0.68756, + "mintime" : 4.5984E-02, + "maxtime" : 7.2802E-02, + "ncalls" : 13 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.6706E-02, + "mintime" : 1.1371E-03, + "maxtime" : 1.7375E-03, + "ncalls" : 13 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.22713, + "mintime" : 1.3677E-04, + "maxtime" : 3.0200E-02, + "ncalls" : 780 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 8.00661, + "mintime" : 5.5342E-03, + "maxtime" : 4.5421E-02, + "ncalls" : 780, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.3782E-02, + "mintime" : 1.3650E-05, + "maxtime" : 9.2642E-05, + "ncalls" : 780 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.49795, + "mintime" : 1.5904E-04, + "maxtime" : 3.0088E-02, + "ncalls" : 780 + }, + { + "timername" : "MT part", + "totaltime" : 7.43408, + "mintime" : 5.2941E-03, + "maxtime" : 4.5071E-02, + "ncalls" : 780, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 4.2322E-02, + "mintime" : 2.6511E-05, + "maxtime" : 1.3968E-02, + "ncalls" : 780 + }, + { + "timername" : "spherical setup", + "totaltime" : 1.72588, + "mintime" : 9.0568E-04, + "maxtime" : 3.4993E-02, + "ncalls" : 780 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 5.65965, + "mintime" : 4.2651E-03, + "maxtime" : 4.3231E-02, + "ncalls" : 780 + }, + { + "timername" : "LO setup", + "totaltime" : 1.6167E-04, + "mintime" : 1.2992E-07, + "maxtime" : 6.2026E-07, + "ncalls" : 780 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 2.7372E-02, + "mintime" : 2.4641E-05, + "maxtime" : 1.9576E-04, + "ncalls" : 780, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.4681E-02, + "mintime" : 1.1400E-05, + "maxtime" : 1.6120E-04, + "ncalls" : 780 + }, + { + "timername" : "t_mat_free", + "totaltime" : 3.9267E-04, + "mintime" : 1.0990E-07, + "maxtime" : 6.5006E-07, + "ncalls" : 1560 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 8.06845, + "mintime" : 5.8490E-03, + "maxtime" : 4.4381E-02, + "ncalls" : 780, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 2.9734E-03, + "mintime" : 6.6962E-07, + "maxtime" : 1.0341E-05, + "ncalls" : 780 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 4.1830E-04, + "mintime" : 1.2992E-07, + "maxtime" : 2.0498E-06, + "ncalls" : 2340 + }, + { + "timername" : "EV output", + "totaltime" : 6.5630E-03, + "mintime" : 2.7097E-06, + "maxtime" : 1.5460E-05, + "ncalls" : 780, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 6.2904E-03, + "mintime" : 2.4298E-06, + "maxtime" : 1.5050E-05, + "ncalls" : 780 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 7.5265E-03, + "mintime" : 5.3359E-04, + "maxtime" : 8.5466E-04, + "ncalls" : 13 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 10.89801, + "mintime" : 0.79415, + "maxtime" : 1.06637, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 10.52196, + "mintime" : 0.75177, + "maxtime" : 1.01824, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 8.3468E-03, + "mintime" : 5.8852E-04, + "maxtime" : 9.0871E-04, + "ncalls" : 13 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.12323, + "mintime" : 1.3211E-04, + "maxtime" : 3.6272E-04, + "ncalls" : 780 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 1.6110E-03, + "mintime" : 7.5996E-07, + "maxtime" : 4.2901E-06, + "ncalls" : 780 + }, + { + "timername" : "IO (read)", + "totaltime" : 1.0497E-03, + "mintime" : 7.5996E-07, + "maxtime" : 6.3200E-06, + "ncalls" : 780 + }, + { + "timername" : "abcof", + "totaltime" : 1.53580, + "mintime" : 1.1506E-03, + "maxtime" : 3.5857E-02, + "ncalls" : 780, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.24079, + "mintime" : 2.6811E-05, + "maxtime" : 3.3824E-02, + "ncalls" : 1560 + }, + { + "timername" : "fill work array", + "totaltime" : 3.3638E-03, + "mintime" : 3.2200E-06, + "maxtime" : 1.3160E-05, + "ncalls" : 780 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.19500, + "mintime" : 8.4983E-05, + "maxtime" : 3.0052E-02, + "ncalls" : 780 + }, + { + "timername" : "gemm", + "totaltime" : 0.25181, + "mintime" : 2.0083E-04, + "maxtime" : 3.3954E-02, + "ncalls" : 780 + }, + { + "timername" : "local orbitals", + "totaltime" : 2.0436E-04, + "mintime" : 1.2014E-07, + "maxtime" : 7.1991E-07, + "ncalls" : 780 + }, + { + "timername" : "transpose work array", + "totaltime" : 3.6526E-03, + "mintime" : 2.9709E-06, + "maxtime" : 1.4071E-05, + "ncalls" : 780 + }, + { + "timername" : "force contributions", + "totaltime" : 0.81908, + "mintime" : 7.1823E-04, + "maxtime" : 3.5012E-02, + "ncalls" : 780 + }, + { + "timername" : "invsym atoms", + "totaltime" : 9.0478E-03, + "mintime" : 9.4702E-06, + "maxtime" : 2.3090E-05, + "ncalls" : 780 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 2.7503E-03, + "mintime" : 3.0203E-06, + "maxtime" : 7.9297E-06, + "ncalls" : 780 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 1.9902E-03, + "mintime" : 2.2999E-06, + "maxtime" : 5.5609E-06, + "ncalls" : 780 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 0.15610, + "mintime" : 7.6962E-05, + "maxtime" : 3.4003E-02, + "ncalls" : 780 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 4.4159E-04, + "mintime" : 3.7998E-07, + "maxtime" : 2.5900E-06, + "ncalls" : 780 + }, + { + "timername" : "force_a12", + "totaltime" : 1.13255, + "mintime" : 1.0122E-03, + "maxtime" : 3.5524E-02, + "ncalls" : 780 + }, + { + "timername" : "force_a21", + "totaltime" : 0.99458, + "mintime" : 9.3923E-04, + "maxtime" : 3.5346E-02, + "ncalls" : 780 + }, + { + "timername" : "pwden", + "totaltime" : 5.45538, + "mintime" : 3.6125E-03, + "maxtime" : 0.13849, + "ncalls" : 780 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.4668E-02, + "mintime" : 1.1118E-03, + "maxtime" : 1.1519E-03, + "ncalls" : 13 + }, + { + "timername" : "force_a8", + "totaltime" : 5.0030E-03, + "mintime" : 3.8140E-04, + "maxtime" : 4.0020E-04, + "ncalls" : 13 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 2.3166E-02, + "mintime" : 3.6364E-04, + "maxtime" : 1.3559E-03, + "ncalls" : 26 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.35168, + "mintime" : 1.0366E-02, + "maxtime" : 5.0049E-02, + "ncalls" : 13, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.24182, + "mintime" : 8.5127E-03, + "maxtime" : 4.3227E-02, + "ncalls" : 13 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 1.2829E-02, + "mintime" : 3.1842E-04, + "maxtime" : 5.2773E-04, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 8.6104E-05, + "mintime" : 6.1500E-06, + "maxtime" : 9.6210E-06, + "ncalls" : 13 + }, + { + "timername" : "force_a4", + "totaltime" : 1.9340E-03, + "mintime" : 1.3884E-04, + "maxtime" : 2.1559E-04, + "ncalls" : 13 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.36693, + "mintime" : 1.0266E-02, + "maxtime" : 7.6331E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 3.7711E-02, + "mintime" : 2.2834E-03, + "maxtime" : 3.7524E-03, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.3410E-05, + "mintime" : 2.9011E-07, + "maxtime" : 7.8697E-06, + "ncalls" : 12 + }, + { + "timername" : "metric", + "totaltime" : 3.6705E-02, + "mintime" : 2.2049E-03, + "maxtime" : 3.6353E-03, + "ncalls" : 12 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.21103, + "mintime" : 1.4331E-05, + "maxtime" : 6.1339E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.21073, + "mintime" : 2.6878E-03, + "maxtime" : 6.1301E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 2.6675E-03, + "mintime" : 2.7986E-07, + "maxtime" : 1.1433E-04, + "ncalls" : 66 + }, + { + "timername" : "metric", + "totaltime" : 0.20465, + "mintime" : 1.9535E-03, + "maxtime" : 3.2656E-02, + "ncalls" : 66 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.4856E-03, + "mintime" : 2.6030E-07, + "maxtime" : 6.5672E-05, + "ncalls" : 66 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.11816, + "mintime" : 6.6911E-03, + "maxtime" : 3.7774E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 6.9104E-06, + "mintime" : 3.8976E-07, + "maxtime" : 7.7020E-07, + "ncalls" : 12 + }, + { + "timername" : "Density output", + "totaltime" : 0.11805, + "mintime" : 6.6827E-03, + "maxtime" : 3.7765E-02, + "ncalls" : 12 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/out.error b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/out.error new file mode 100644 index 000000000..bee9fcb30 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/out.error @@ -0,0 +1,13 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +I/O warning : failed to load external entity "relax.xml" +I/O warning : failed to load external entity "relax.xml" +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Structural relaxation: Done + ***************************************** +Rank:0 used 0.153 0.033 GB/ 217456 kB diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/out.xml b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/out.xml new file mode 100644 index 000000000..6c28c968f --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/out.xml @@ -0,0 +1,1383 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.437500 0.437500 0.437500 + 0.312500 0.437500 0.437500 + 0.187500 0.437500 0.437500 + 0.062500 0.437500 0.437500 + 0.062500 0.500000 0.500000 + 0.187500 0.562500 0.562500 + 0.312500 0.562500 0.562500 + 0.437500 0.437500 0.562500 + 0.312500 0.312500 0.437500 + 0.187500 0.312500 0.437500 + 0.125000 0.375000 0.437500 + 0.125000 0.437500 0.500000 + 0.187500 0.500000 0.625000 + 0.312500 0.437500 0.687500 + 0.312500 0.437500 0.562500 + 0.250000 0.250000 0.437500 + 0.250000 0.375000 0.437500 + 0.250000 0.437500 0.500000 + 0.250000 0.437500 0.625000 + 0.250000 0.500000 0.687500 + 0.187500 0.437500 0.562500 + 0.375000 0.375000 0.437500 + 0.375000 0.437500 0.500000 + 0.375000 0.437500 0.625000 + 0.250000 0.562500 0.625000 + 0.125000 0.500000 0.562500 + 0.437500 0.500000 0.500000 + 0.375000 0.500000 0.562500 + 0.250000 0.500000 0.562500 + 0.375000 0.375000 0.562500 + 0.250000 0.375000 0.562500 + 0.312500 0.312500 0.562500 + 0.312500 0.312500 0.312500 + 0.187500 0.312500 0.312500 + 0.062500 0.312500 0.312500 + 0.062500 0.375000 0.375000 + 0.187500 0.500000 0.500000 + 0.375000 0.375000 0.687500 + 0.187500 0.187500 0.312500 + 0.125000 0.250000 0.312500 + 0.125000 0.312500 0.375000 + 0.187500 0.375000 0.500000 + 0.312500 0.500000 0.625000 + 0.250000 0.250000 0.312500 + 0.250000 0.312500 0.375000 + 0.250000 0.312500 0.500000 + 0.312500 0.375000 0.625000 + 0.312500 0.375000 0.375000 + 0.312500 0.375000 0.500000 + 0.312500 0.500000 0.500000 + 0.187500 0.187500 0.187500 + 0.062500 0.187500 0.187500 + 0.062500 0.250000 0.250000 + 0.187500 0.375000 0.375000 + 0.125000 0.125000 0.187500 + 0.125000 0.187500 0.250000 + 0.187500 0.250000 0.375000 + 0.187500 0.250000 0.250000 + 0.062500 0.062500 0.062500 + 0.062500 0.125000 0.125000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/relax.xml b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/relax.xml new file mode 100644 index 000000000..aa37ac318 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/relax.xml @@ -0,0 +1,11 @@ + + + + 0.0000000000 0.0000000000 0.0000000000 + + + + 1.2918388188 1.2918388188 1.2918388188 0.0000000000 0.0000000000 0.0000000000 + + + diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/shell.out b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/shell.out new file mode 100644 index 000000000..2f95b2e1b --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/shell.out @@ -0,0 +1,74 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 8 x 8 + Number of k points: 60 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 8.1552565488159043 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.7037463528479933 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.86638738936513315 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.50287877285928340 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.20830868611917083 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.8609242676530587E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2985055001092746E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.3122617219906735E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.3676622297083833E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.7620293872208534E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 3.2952693963331907E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 9.8595324364752157E-006 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/struct-relax.xsf b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/struct-relax.xsf new file mode 100644 index 000000000..76469eb11 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-03b1723cd041bcc96fb260eb77bdb6df/struct-relax.xsf @@ -0,0 +1,9 @@ + CRYSTAL + PRIMVEC +.0000000 2.7344466 2.7344466 +2.7344466 .0000000 2.7344466 +2.7344466 2.7344466 .0000000 + PRIMCOORD + 2 1 + 14 .6836117 .6836117 .6836117 + 14 -.6836117 -.6836117 -.6836117 diff --git a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/JUDFT_WARN_ONLY similarity index 100% rename from tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/JUDFT_WARN_ONLY rename to tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/JUDFT_WARN_ONLY diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-cb1b08bf8fdd75dbffc23aa733c840d5/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/inp.xml b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/inp.xml new file mode 100644 index 000000000..555548b08 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/inp.xml @@ -0,0 +1,413 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.1250000000000 0.0000000000000 0.0000000000000 + 0.2500000000000 0.0000000000000 0.0000000000000 + 0.3750000000000 0.0000000000000 0.0000000000000 + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/juDFT_times.json b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/juDFT_times.json new file mode 100644 index 000000000..8f890a642 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/juDFT_times.json @@ -0,0 +1,434 @@ +{ + "timername" : "Total Run", + "totaltime" : 129.60241, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 5.0972E-02, + "mintime" : 5.0972E-02, + "maxtime" : 5.0972E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 1.7689E-03, + "mintime" : 1.7689E-03, + "maxtime" : 1.7689E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 3.6685E-04, + "mintime" : 3.6685E-04, + "maxtime" : 3.6685E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.9232E-05, + "mintime" : 4.9232E-05, + "maxtime" : 4.9232E-05, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.8052E-05, + "mintime" : 4.8052E-05, + "maxtime" : 4.8052E-05, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 3.2431E-03, + "mintime" : 3.2431E-03, + "maxtime" : 3.2431E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 3.0370E-03, + "mintime" : 3.0370E-03, + "maxtime" : 3.0370E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 1.1500E-02, + "mintime" : 1.1500E-02, + "maxtime" : 1.1500E-02, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 129.52761, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 1.07140, + "mintime" : 1.07140, + "maxtime" : 1.07140, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 2.9986E-02, + "mintime" : 2.9986E-02, + "maxtime" : 2.9986E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.3878E-02, + "mintime" : 2.3878E-02, + "maxtime" : 2.3878E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 6.0886E-03, + "mintime" : 6.0886E-03, + "maxtime" : 6.0886E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vacuum", + "totaltime" : 2.2382E-03, + "mintime" : 2.2382E-03, + "maxtime" : 2.2382E-03, + "ncalls" : 1 + }, + { + "timername" : "interstitial", + "totaltime" : 1.3308E-02, + "mintime" : 1.3308E-02, + "maxtime" : 1.3308E-02, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 1.3701E-02, + "mintime" : 1.3701E-02, + "maxtime" : 1.3701E-02, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 9.3072E-02, + "mintime" : 9.3072E-02, + "maxtime" : 9.3072E-02, + "ncalls" : 1 + }, + { + "timername" : "Vxc in vacuum", + "totaltime" : 0.24484, + "mintime" : 0.24484, + "maxtime" : 0.24484, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "warp", + "totaltime" : 4.6774E-02, + "mintime" : 2.0742E-02, + "maxtime" : 2.6032E-02, + "ncalls" : 2 + } + ] + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.23831, + "mintime" : 0.23831, + "maxtime" : 0.23831, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.1262E-04, + "mintime" : 2.1262E-04, + "maxtime" : 2.1262E-04, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.11192, + "mintime" : 0.11192, + "maxtime" : 0.11192, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 7.4971E-07, + "mintime" : 7.4971E-07, + "maxtime" : 7.4971E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.10625, + "mintime" : 2.2532E-03, + "maxtime" : 0.10400, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 5.2014E-07, + "mintime" : 5.2014E-07, + "maxtime" : 5.2014E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.36265, + "mintime" : 0.36265, + "maxtime" : 0.36265, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 3.8652E-04, + "mintime" : 3.8652E-04, + "maxtime" : 3.8652E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.13100, + "mintime" : 3.1692E-02, + "maxtime" : 6.3594E-02, + "ncalls" : 3 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 5.3429E-02, + "mintime" : 1.6554E-03, + "maxtime" : 1.7243E-02, + "ncalls" : 12 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.7798E-06, + "mintime" : 1.7798E-06, + "maxtime" : 1.7798E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 128.44565, + "mintime" : 32.02406, + "maxtime" : 32.18179, + "ncalls" : 4, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 128.44565, + "mintime" : 32.02406, + "maxtime" : 32.18179, + "ncalls" : 4, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 2.94739, + "mintime" : 0.73257, + "maxtime" : 0.74359, + "ncalls" : 4 + }, + { + "timername" : "tlmplm", + "totaltime" : 3.7038E-02, + "mintime" : 8.9356E-03, + "maxtime" : 1.0022E-02, + "ncalls" : 4 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 9.2587E-02, + "mintime" : 3.9566E-04, + "maxtime" : 9.4515E-04, + "ncalls" : 192 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 47.68383, + "mintime" : 0.22387, + "maxtime" : 0.28624, + "ncalls" : 192, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.14713, + "mintime" : 9.1023E-05, + "maxtime" : 2.7421E-04, + "ncalls" : 768 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.29496, + "mintime" : 1.2319E-03, + "maxtime" : 1.7609E-03, + "ncalls" : 192 + }, + { + "timername" : "MT part", + "totaltime" : 39.63283, + "mintime" : 0.17379, + "maxtime" : 0.24232, + "ncalls" : 192, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.11680, + "mintime" : 6.2481E-05, + "maxtime" : 6.0221E-03, + "ncalls" : 1152 + }, + { + "timername" : "spherical setup", + "totaltime" : 8.64680, + "mintime" : 1.1230E-03, + "maxtime" : 3.5259E-02, + "ncalls" : 4608 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 27.50213, + "mintime" : 3.0667E-03, + "maxtime" : 4.3865E-02, + "ncalls" : 4608 + }, + { + "timername" : "LO setup", + "totaltime" : 3.28130, + "mintime" : 2.0924E-04, + "maxtime" : 3.4411E-02, + "ncalls" : 4608, + "subtimers": [ + { + "timername" : "hlomat", + "totaltime" : 1.50876, + "mintime" : 1.8418E-04, + "maxtime" : 3.4361E-02, + "ncalls" : 4608 + } + ] + } + ] + }, + { + "timername" : "Vacuum part", + "totaltime" : 6.97762, + "mintime" : 2.1863E-02, + "maxtime" : 6.3292E-02, + "ncalls" : 192, + "subtimers": [ + { + "timername" : "vacfun", + "totaltime" : 6.01361, + "mintime" : 1.7991E-03, + "maxtime" : 3.7948E-02, + "ncalls" : 1536 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 0.49559, + "mintime" : 1.7086E-03, + "maxtime" : 3.5823E-02, + "ncalls" : 192, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.10257, + "mintime" : 3.5848E-04, + "maxtime" : 3.0306E-02, + "ncalls" : 192 + }, + { + "timername" : "t_mat_copy", + "totaltime" : 0.19724, + "mintime" : 8.1092E-05, + "maxtime" : 3.4060E-02, + "ncalls" : 1152 + }, + { + "timername" : "t_mat_free", + "totaltime" : 8.5128E-04, + "mintime" : 1.6997E-07, + "maxtime" : 1.6810E-06, + "ncalls" : 1536 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 77.65677, + "mintime" : 0.37955, + "maxtime" : 0.43725, + "ncalls" : 192, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.1519E-02, + "mintime" : 5.1922E-05, + "maxtime" : 1.2856E-04, + "ncalls" : 192 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 8.8691E-04, + "mintime" : 1.4994E-07, + "maxtime" : 3.3723E-04, + "ncalls" : 576 + }, + { + "timername" : "EV output", + "totaltime" : 2.5060E-02, + "mintime" : 1.1638E-04, + "maxtime" : 1.5360E-04, + "ncalls" : 192, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 2.1075E-02, + "mintime" : 9.5843E-05, + "maxtime" : 1.3308E-04, + "ncalls" : 192 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 9.8960E-03, + "mintime" : 2.4325E-03, + "maxtime" : 2.5103E-03, + "ncalls" : 4 + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/out.error b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/out.error new file mode 100644 index 000000000..ac65b9fea --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Forcetheorem:SpinSpiralDispersion + ***************************************** +Rank:0 used 0.222 0.103 GB/ 269308 kB diff --git a/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/out.xml b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/out.xml new file mode 100644 index 000000000..590b1fac7 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/out.xml @@ -0,0 +1,673 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.1250000000000 0.0000000000000 0.0000000000000 + 0.2500000000000 0.0000000000000 0.0000000000000 + 0.3750000000000 0.0000000000000 0.0000000000000 + + + + + + + + + + + + + + + + + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/shell.out b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/shell.out new file mode 100644 index 000000000..cb538f835 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-0dab6809cbd13fc68eb94b1b8838e615/shell.out @@ -0,0 +1,15 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + qss = 0 ; not a spin-spiral! + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 48 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/CFdata.hdf b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/CFdata.hdf new file mode 100644 index 000000000..a78f82148 Binary files /dev/null and b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/CFdata.hdf differ diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/JUDFT_WARN_ONLY similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/JUDFT_WARN_ONLY rename to tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/JUDFT_WARN_ONLY diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-0e79463ff639be2cbb7c7d98aaadd1df/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/inp.xml b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/inp.xml new file mode 100644 index 000000000..c9bb7728a --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/inp.xml @@ -0,0 +1,471 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/out.error b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/out.error new file mode 100644 index 000000000..2eadf46eb --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Crystal Field Output written + ***************************************** +Rank:0 used 0.179 0.059 GB/ 221604 kB diff --git a/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/out.xml b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/out.xml new file mode 100644 index 000000000..4f1f38e16 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/out.xml @@ -0,0 +1,628 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/shell.out b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/shell.out new file mode 100644 index 000000000..e9260b8ad --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-1f7ccc3a57103009e0066306058c0f67/shell.out @@ -0,0 +1,14 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/JUDFT_WARN_ONLY similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/JUDFT_WARN_ONLY rename to tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/JUDFT_WARN_ONLY diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/inp.xml b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/inp.xml new file mode 100644 index 000000000..5f5cd58ba --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/inp.xml @@ -0,0 +1,448 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/out.error b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/out.error new file mode 100644 index 000000000..a958b0327 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.409 0.291 GB/ 551700 kB diff --git a/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/out.xml b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/out.xml new file mode 100644 index 000000000..bff756411 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/out.xml @@ -0,0 +1,3584 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + -0.437500 -0.458333 0.000000 + -0.312500 -0.458333 0.000000 + -0.187500 -0.458333 0.000000 + -0.062500 -0.458333 0.000000 + 0.062500 -0.458333 0.000000 + 0.187500 -0.458333 0.000000 + 0.312500 -0.458333 0.000000 + 0.437500 -0.458333 0.000000 + -0.437500 -0.375000 0.000000 + -0.312500 -0.375000 0.000000 + -0.187500 -0.375000 0.000000 + -0.062500 -0.375000 0.000000 + 0.062500 -0.375000 0.000000 + 0.187500 -0.375000 0.000000 + 0.312500 -0.375000 0.000000 + 0.437500 -0.375000 0.000000 + -0.437500 -0.291667 0.000000 + -0.312500 -0.291667 0.000000 + -0.187500 -0.291667 0.000000 + -0.062500 -0.291667 0.000000 + 0.062500 -0.291667 0.000000 + 0.187500 -0.291667 0.000000 + 0.312500 -0.291667 0.000000 + 0.437500 -0.291667 0.000000 + -0.437500 -0.208333 0.000000 + -0.312500 -0.208333 0.000000 + -0.187500 -0.208333 0.000000 + -0.062500 -0.208333 0.000000 + 0.062500 -0.208333 0.000000 + 0.187500 -0.208333 0.000000 + 0.312500 -0.208333 0.000000 + 0.437500 -0.208333 0.000000 + -0.437500 -0.125000 0.000000 + -0.312500 -0.125000 0.000000 + -0.187500 -0.125000 0.000000 + -0.062500 -0.125000 0.000000 + 0.062500 -0.125000 0.000000 + 0.187500 -0.125000 0.000000 + 0.312500 -0.125000 0.000000 + 0.437500 -0.125000 0.000000 + -0.437500 -0.041667 0.000000 + -0.312500 -0.041667 0.000000 + -0.187500 -0.041667 0.000000 + -0.062500 -0.041667 0.000000 + 0.062500 -0.041667 0.000000 + 0.187500 -0.041667 0.000000 + 0.312500 -0.041667 0.000000 + 0.437500 -0.041667 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/shell.out b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/shell.out new file mode 100644 index 000000000..492b4633d --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2067621195a2ffd1f0dcabf6179a3140/shell.out @@ -0,0 +1,90 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 96 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 34.427669645465748 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 20.093290824845393 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 14.025421992275632 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 4 Distance: 13.686078428791355 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 5 Distance: 15.803806403938113 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 6 Distance: 13.972439898178035 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 7 Distance: 6.6449236327255106 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 8 Distance: 6.3033976410994361 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 9 Distance: 4.3125018449342081 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 10 Distance: 3.4685952084833294 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 11 Distance: 2.1358953412609050 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 5 + Time per iter (min): 1 + Iteration: 12 Distance: 1.6397498158104959 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 5 + Time per iter (min): 1 + Iteration: 13 Distance: 0.68646816777935027 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 14 Distance: 0.66968187034243010 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 15 Distance: 0.37134801849489796 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 16 Distance: 0.29547829351618543 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/JUDFT_WARN_ONLY similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/JUDFT_WARN_ONLY rename to tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/JUDFT_WARN_ONLY diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/inp.xml b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/inp.xml new file mode 100644 index 000000000..11e3eb6d9 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/inp.xml @@ -0,0 +1,470 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/out.error b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/out.error new file mode 100644 index 000000000..a5317ac49 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.172 0.054 GB/ 217164 kB diff --git a/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/out.xml b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/out.xml new file mode 100644 index 000000000..259d695ff --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/out.xml @@ -0,0 +1,5183 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/shell.out b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/shell.out new file mode 100644 index 000000000..16a2c83ae --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2284e8a830a78e2e9b77dbfc22a0a84d/shell.out @@ -0,0 +1,160 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 102.64113612608978 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 37.708312142164800 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 22.052243016598112 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 18.766463202450840 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 19.305301217718274 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 22.158263734667557 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 14.279584560347329 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 15.794254772124765 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 6.4968966612996644 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 15.879083856734509 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 15.936312890942075 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 4.7171506372113772 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 13 Distance: 2.3265551129320103 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 14 Distance: 2.1895313327268826 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 15 Distance: 1.9258125704031193 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 16 Distance: 4.5408579233975352 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 17 Distance: 1.4739065622950234 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 18 Distance: 1.4022237004711366 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 19 Distance: 1.0036049333162402 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 20 Distance: 1.3448552148554866 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 21 Distance: 0.82268992602971003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 22 Distance: 0.32650826032019992 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 23 Distance: 0.17812444513334705 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 24 Distance: 9.2734097968028062E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 25 Distance: 3.7151706613183656E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 26 Distance: 2.5826908410769112E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 27 Distance: 3.4832669264210192E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 28 Distance: 6.7055159019411819E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 29 Distance: 1.1427964317004829E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 30 Distance: 1.8808617967668077E-002 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/JUDFT_WARN_ONLY similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/JUDFT_WARN_ONLY rename to tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/JUDFT_WARN_ONLY diff --git a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/inp.xml b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/inp.xml new file mode 100644 index 000000000..74ba171c8 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/inp.xml @@ -0,0 +1,670 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552760000003 5.1673552760000003 + 5.1673552760000003 0.0000000000000000 5.1673552760000003 + 5.1673552760000003 5.1673552760000003 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/juDFT_times.json b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/juDFT_times.json new file mode 100644 index 000000000..8dedc02b8 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 28.98976, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.10998, + "mintime" : 0.10998, + "maxtime" : 0.10998, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 7.8166E-03, + "mintime" : 7.8166E-03, + "maxtime" : 7.8166E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 1.0192E-03, + "mintime" : 1.0192E-03, + "maxtime" : 1.0192E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 4.4593E-03, + "mintime" : 4.4593E-03, + "maxtime" : 4.4593E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 1.3478E-02, + "mintime" : 1.3478E-02, + "maxtime" : 1.3478E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 1.3476E-02, + "mintime" : 1.3476E-02, + "maxtime" : 1.3476E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 8.3198E-02, + "mintime" : 8.3198E-02, + "maxtime" : 8.3198E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 7.2676E-03, + "mintime" : 7.2676E-03, + "maxtime" : 7.2676E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 2.6902E-04, + "mintime" : 2.6902E-04, + "maxtime" : 2.6902E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.4995E-07, + "mintime" : 5.4995E-07, + "maxtime" : 5.4995E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 3.2863E-04, + "mintime" : 3.2863E-04, + "maxtime" : 3.2863E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 28.79361, + "mintime" : 2.52972, + "maxtime" : 3.06870, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 2.95477, + "mintime" : 0.21322, + "maxtime" : 0.57450, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.40949, + "mintime" : 2.0671E-02, + "maxtime" : 5.7786E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.32463, + "mintime" : 1.5974E-02, + "maxtime" : 5.2552E-02, + "ncalls" : 11 + }, + { + "timername" : "loop", + "totaltime" : 8.4765E-02, + "mintime" : 4.6900E-03, + "maxtime" : 3.4760E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.0612E-05, + "mintime" : 2.4401E-06, + "maxtime" : 3.5102E-06, + "ncalls" : 11 + }, + { + "timername" : "MT-spheres", + "totaltime" : 5.4933E-02, + "mintime" : 4.8262E-03, + "maxtime" : 6.3132E-03, + "ncalls" : 11 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.20087, + "mintime" : 1.3357E-03, + "maxtime" : 0.18638, + "ncalls" : 11 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.44407, + "mintime" : 1.6076E-02, + "maxtime" : 0.15920, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 3.0834E-03, + "mintime" : 2.7595E-04, + "maxtime" : 3.0427E-04, + "ncalls" : 11 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 9.3671E-02, + "mintime" : 2.9409E-03, + "maxtime" : 6.3954E-02, + "ncalls" : 11 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.2501E-06, + "mintime" : 1.7975E-07, + "maxtime" : 3.5996E-07, + "ncalls" : 11 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.15710, + "mintime" : 1.5158E-03, + "maxtime" : 7.6270E-02, + "ncalls" : 22 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 3.6606E-06, + "mintime" : 2.6962E-07, + "maxtime" : 5.7044E-07, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 1.84345, + "mintime" : 0.13320, + "maxtime" : 0.19363, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 3.3629E-02, + "mintime" : 6.6265E-04, + "maxtime" : 2.6689E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.31931, + "mintime" : 2.5573E-02, + "maxtime" : 5.1972E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 4.5527E-02, + "mintime" : 9.2385E-04, + "maxtime" : 2.0713E-03, + "ncalls" : 44 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.8700E-05, + "mintime" : 1.2000E-06, + "maxtime" : 2.2002E-06, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 21.99610, + "mintime" : 1.98347, + "maxtime" : 2.01802, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 21.99609, + "mintime" : 1.98347, + "maxtime" : 2.01802, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 0.89952, + "mintime" : 6.6347E-02, + "maxtime" : 9.3031E-02, + "ncalls" : 11 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.7603E-02, + "mintime" : 1.4482E-03, + "maxtime" : 2.2964E-03, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.20338, + "mintime" : 9.8213E-05, + "maxtime" : 2.6104E-02, + "ncalls" : 1210 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 10.76914, + "mintime" : 4.9856E-03, + "maxtime" : 4.1727E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 7.3265E-02, + "mintime" : 1.2481E-05, + "maxtime" : 2.5972E-02, + "ncalls" : 1210 + }, + { + "timername" : "Interstitial part", + "totaltime" : 1.10785, + "mintime" : 1.4419E-04, + "maxtime" : 3.3984E-02, + "ncalls" : 1210 + }, + { + "timername" : "MT part", + "totaltime" : 9.50925, + "mintime" : 4.7675E-03, + "maxtime" : 4.1456E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 3.7698E-02, + "mintime" : 2.5071E-05, + "maxtime" : 6.1892E-05, + "ncalls" : 1210 + }, + { + "timername" : "spherical setup", + "totaltime" : 2.15996, + "mintime" : 7.6127E-04, + "maxtime" : 3.5253E-02, + "ncalls" : 1210 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 7.30129, + "mintime" : 3.9405E-03, + "maxtime" : 3.8954E-02, + "ncalls" : 1210 + }, + { + "timername" : "LO setup", + "totaltime" : 1.9378E-04, + "mintime" : 1.0990E-07, + "maxtime" : 7.1991E-07, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 3.5042E-02, + "mintime" : 2.2351E-05, + "maxtime" : 6.0292E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.8453E-02, + "mintime" : 1.0280E-05, + "maxtime" : 4.1771E-05, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_free", + "totaltime" : 5.6915E-04, + "mintime" : 1.1967E-07, + "maxtime" : 5.8999E-07, + "ncalls" : 2420 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 10.09084, + "mintime" : 5.1345E-03, + "maxtime" : 4.0875E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 4.1172E-03, + "mintime" : 6.3004E-07, + "maxtime" : 9.9409E-06, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 6.2882E-04, + "mintime" : 1.2992E-07, + "maxtime" : 9.2015E-07, + "ncalls" : 3630 + }, + { + "timername" : "EV output", + "totaltime" : 8.3126E-03, + "mintime" : 2.6100E-06, + "maxtime" : 1.5810E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 7.9030E-03, + "mintime" : 2.2999E-06, + "maxtime" : 1.5490E-05, + "ncalls" : 1210 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.0408E-02, + "mintime" : 9.2365E-04, + "maxtime" : 9.7418E-04, + "ncalls" : 11 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 3.53506, + "mintime" : 0.29870, + "maxtime" : 0.49850, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 3.34002, + "mintime" : 0.25262, + "maxtime" : 0.48372, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 8.6688E-03, + "mintime" : 7.6036E-04, + "maxtime" : 8.4075E-04, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.14240, + "mintime" : 9.5533E-05, + "maxtime" : 2.5884E-04, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 2.8638E-03, + "mintime" : 7.7998E-07, + "maxtime" : 1.1520E-05, + "ncalls" : 1210 + }, + { + "timername" : "IO (read)", + "totaltime" : 1.2058E-03, + "mintime" : 6.7009E-07, + "maxtime" : 6.3297E-06, + "ncalls" : 1210 + }, + { + "timername" : "abcof", + "totaltime" : 0.76453, + "mintime" : 3.9931E-04, + "maxtime" : 3.4401E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.13676, + "mintime" : 2.4711E-05, + "maxtime" : 2.9902E-02, + "ncalls" : 2420 + }, + { + "timername" : "fill work array", + "totaltime" : 6.0486E-03, + "mintime" : 3.0901E-06, + "maxtime" : 1.1510E-05, + "ncalls" : 1210 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.25593, + "mintime" : 9.7322E-05, + "maxtime" : 3.0079E-02, + "ncalls" : 1210 + }, + { + "timername" : "gemm", + "totaltime" : 0.34998, + "mintime" : 1.9441E-04, + "maxtime" : 3.4169E-02, + "ncalls" : 1210 + }, + { + "timername" : "local orbitals", + "totaltime" : 2.8217E-04, + "mintime" : 1.8999E-07, + "maxtime" : 6.6599E-06, + "ncalls" : 1210 + }, + { + "timername" : "invsym atoms", + "totaltime" : 5.5316E-03, + "mintime" : 3.1702E-06, + "maxtime" : 1.5911E-05, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 3.8338E-03, + "mintime" : 2.9397E-06, + "maxtime" : 6.7698E-06, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 3.0307E-03, + "mintime" : 2.2901E-06, + "maxtime" : 5.3099E-06, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 0.16418, + "mintime" : 7.7862E-05, + "maxtime" : 3.4031E-02, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 6.7246E-04, + "mintime" : 2.7008E-07, + "maxtime" : 2.9602E-06, + "ncalls" : 1210 + }, + { + "timername" : "pwden", + "totaltime" : 2.18215, + "mintime" : 9.2289E-04, + "maxtime" : 0.12249, + "ncalls" : 1210 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.6502E-02, + "mintime" : 1.4822E-03, + "maxtime" : 1.5245E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 1.5301E-02, + "mintime" : 2.7509E-04, + "maxtime" : 2.1942E-03, + "ncalls" : 22 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.17861, + "mintime" : 9.4218E-03, + "maxtime" : 5.3637E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.13286, + "mintime" : 7.0026E-03, + "maxtime" : 4.9443E-02, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 1.7629E-03, + "mintime" : 1.4072E-04, + "maxtime" : 2.9523E-04, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 7.8991E-05, + "mintime" : 6.3097E-06, + "maxtime" : 1.1240E-05, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.29495, + "mintime" : 8.0361E-03, + "maxtime" : 6.4987E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 2.0089E-02, + "mintime" : 1.5443E-03, + "maxtime" : 3.4577E-03, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.1821E-05, + "mintime" : 3.0035E-07, + "maxtime" : 6.8699E-06, + "ncalls" : 11 + }, + { + "timername" : "metric", + "totaltime" : 1.9035E-02, + "mintime" : 1.4689E-03, + "maxtime" : 3.2935E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.16453, + "mintime" : 1.3730E-05, + "maxtime" : 5.5272E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.16422, + "mintime" : 1.4925E-03, + "maxtime" : 5.5238E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 3.1324E-03, + "mintime" : 2.8033E-07, + "maxtime" : 2.0723E-04, + "ncalls" : 55 + }, + { + "timername" : "metric", + "totaltime" : 0.15731, + "mintime" : 1.2524E-03, + "maxtime" : 3.6363E-02, + "ncalls" : 55 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.6521E-03, + "mintime" : 2.3982E-07, + "maxtime" : 9.8313E-05, + "ncalls" : 55 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.11031, + "mintime" : 6.3687E-03, + "maxtime" : 4.2197E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 4.5802E-06, + "mintime" : 3.1991E-07, + "maxtime" : 5.8999E-07, + "ncalls" : 11 + }, + { + "timername" : "Density output", + "totaltime" : 0.11021, + "mintime" : 6.3600E-03, + "maxtime" : 4.2188E-02, + "ncalls" : 11 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/out.error b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/out.error new file mode 100644 index 000000000..6f722a1f6 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.151 0.031 GB/ 217016 kB diff --git a/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/out.xml b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/out.xml new file mode 100644 index 000000000..c6a8f6ff5 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/out.xml @@ -0,0 +1,1349 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552760000003 5.1673552760000003 + 5.1673552760000003 0.0000000000000000 5.1673552760000003 + 5.1673552760000003 5.1673552760000003 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.450000 0.450000 0.450000 + 0.350000 0.450000 0.450000 + 0.250000 0.450000 0.450000 + 0.150000 0.450000 0.450000 + 0.050000 0.450000 0.450000 + 0.050000 0.500000 0.500000 + 0.150000 0.550000 0.550000 + 0.250000 0.550000 0.550000 + 0.350000 0.550000 0.550000 + 0.450000 0.450000 0.550000 + 0.350000 0.350000 0.450000 + 0.250000 0.350000 0.450000 + 0.150000 0.350000 0.450000 + 0.100000 0.400000 0.450000 + 0.100000 0.450000 0.500000 + 0.150000 0.500000 0.600000 + 0.250000 0.550000 0.650000 + 0.350000 0.450000 0.650000 + 0.350000 0.450000 0.550000 + 0.250000 0.250000 0.450000 + 0.200000 0.300000 0.450000 + 0.200000 0.400000 0.450000 + 0.200000 0.450000 0.500000 + 0.200000 0.450000 0.600000 + 0.250000 0.500000 0.700000 + 0.250000 0.450000 0.650000 + 0.250000 0.450000 0.550000 + 0.300000 0.300000 0.450000 + 0.300000 0.400000 0.450000 + 0.300000 0.450000 0.500000 + 0.300000 0.450000 0.600000 + 0.300000 0.450000 0.700000 + 0.200000 0.500000 0.650000 + 0.150000 0.450000 0.550000 + 0.400000 0.400000 0.450000 + 0.400000 0.450000 0.500000 + 0.400000 0.450000 0.600000 + 0.300000 0.550000 0.600000 + 0.200000 0.550000 0.600000 + 0.100000 0.500000 0.550000 + 0.450000 0.500000 0.500000 + 0.400000 0.500000 0.550000 + 0.300000 0.500000 0.550000 + 0.200000 0.500000 0.550000 + 0.400000 0.400000 0.550000 + 0.300000 0.400000 0.550000 + 0.200000 0.400000 0.550000 + 0.300000 0.300000 0.550000 + 0.250000 0.350000 0.550000 + 0.350000 0.350000 0.550000 + 0.350000 0.350000 0.350000 + 0.250000 0.350000 0.350000 + 0.150000 0.350000 0.350000 + 0.050000 0.350000 0.350000 + 0.050000 0.400000 0.400000 + 0.150000 0.500000 0.500000 + 0.250000 0.600000 0.600000 + 0.350000 0.350000 0.650000 + 0.250000 0.250000 0.350000 + 0.150000 0.250000 0.350000 + 0.100000 0.300000 0.350000 + 0.100000 0.350000 0.400000 + 0.150000 0.400000 0.500000 + 0.250000 0.500000 0.600000 + 0.300000 0.400000 0.650000 + 0.200000 0.200000 0.350000 + 0.200000 0.300000 0.350000 + 0.200000 0.350000 0.400000 + 0.200000 0.350000 0.500000 + 0.250000 0.400000 0.600000 + 0.300000 0.500000 0.650000 + 0.300000 0.300000 0.350000 + 0.300000 0.350000 0.400000 + 0.300000 0.350000 0.500000 + 0.300000 0.350000 0.600000 + 0.350000 0.400000 0.700000 + 0.350000 0.400000 0.400000 + 0.350000 0.400000 0.500000 + 0.350000 0.400000 0.600000 + 0.350000 0.500000 0.500000 + 0.350000 0.500000 0.600000 + 0.400000 0.400000 0.650000 + 0.250000 0.250000 0.250000 + 0.150000 0.250000 0.250000 + 0.050000 0.250000 0.250000 + 0.050000 0.300000 0.300000 + 0.150000 0.400000 0.400000 + 0.250000 0.500000 0.500000 + 0.150000 0.150000 0.250000 + 0.100000 0.200000 0.250000 + 0.100000 0.250000 0.300000 + 0.150000 0.300000 0.400000 + 0.250000 0.400000 0.500000 + 0.200000 0.200000 0.250000 + 0.200000 0.250000 0.300000 + 0.200000 0.250000 0.400000 + 0.250000 0.300000 0.500000 + 0.250000 0.300000 0.300000 + 0.250000 0.300000 0.400000 + 0.250000 0.400000 0.400000 + 0.150000 0.150000 0.150000 + 0.050000 0.150000 0.150000 + 0.050000 0.200000 0.200000 + 0.150000 0.300000 0.300000 + 0.100000 0.100000 0.150000 + 0.100000 0.150000 0.200000 + 0.150000 0.200000 0.300000 + 0.150000 0.200000 0.200000 + 0.050000 0.050000 0.050000 + 0.050000 0.100000 0.100000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/shell.out b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/shell.out new file mode 100644 index 000000000..55f11f4ec --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-24945ce60894a52075848d3c6c925db6/shell.out @@ -0,0 +1,65 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 10 x 10 x 10 + Number of k points: 110 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 7.8420649895838501 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.4069730098092661 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.83044925260243485 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.44274359965494925 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.20342057845746331 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.5476241299565655E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2625408859593165E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.3942488935898461E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.5013351124915602E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.5004764397161306E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 1.6764108482430949E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/_scheduler-stderr.txt diff --git a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/inp.xml b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/inp.xml new file mode 100644 index 000000000..9d71f2e69 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/inp.xml @@ -0,0 +1,458 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.1250000000000 0.0000000000000 0.0000000000000 + 0.2500000000000 0.0000000000000 0.0000000000000 + 0.3750000000000 0.0000000000000 0.0000000000000 + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/juDFT_times.json b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/juDFT_times.json new file mode 100644 index 000000000..75474db61 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/juDFT_times.json @@ -0,0 +1,492 @@ +{ + "timername" : "Total Run", + "totaltime" : 276.22299, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 4.2476E-02, + "mintime" : 4.2476E-02, + "maxtime" : 4.2476E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 2.0558E-03, + "mintime" : 2.0558E-03, + "maxtime" : 2.0558E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 3.6675E-04, + "mintime" : 3.6675E-04, + "maxtime" : 3.6675E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.8142E-05, + "mintime" : 4.8142E-05, + "maxtime" : 4.8142E-05, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.6882E-05, + "mintime" : 4.6882E-05, + "maxtime" : 4.6882E-05, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 4.2649E-03, + "mintime" : 4.2649E-03, + "maxtime" : 4.2649E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 3.8537E-03, + "mintime" : 3.8537E-03, + "maxtime" : 3.8537E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 2.9228E-02, + "mintime" : 2.9228E-02, + "maxtime" : 2.9228E-02, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 276.13169, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 1.14618, + "mintime" : 1.14618, + "maxtime" : 1.14618, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 3.1837E-02, + "mintime" : 3.1837E-02, + "maxtime" : 3.1837E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.1962E-02, + "mintime" : 2.1962E-02, + "maxtime" : 2.1962E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 9.8496E-03, + "mintime" : 9.8496E-03, + "maxtime" : 9.8496E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vacuum", + "totaltime" : 4.0101E-03, + "mintime" : 4.0101E-03, + "maxtime" : 4.0101E-03, + "ncalls" : 1 + }, + { + "timername" : "interstitial", + "totaltime" : 2.5031E-02, + "mintime" : 2.5031E-02, + "maxtime" : 2.5031E-02, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 2.7973E-02, + "mintime" : 2.7973E-02, + "maxtime" : 2.7973E-02, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 7.1161E-02, + "mintime" : 7.1161E-02, + "maxtime" : 7.1161E-02, + "ncalls" : 1 + }, + { + "timername" : "Vxc in vacuum", + "totaltime" : 0.21246, + "mintime" : 0.21246, + "maxtime" : 0.21246, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "warp", + "totaltime" : 6.6334E-02, + "mintime" : 2.5983E-02, + "maxtime" : 4.0351E-02, + "ncalls" : 2 + } + ] + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.25370, + "mintime" : 0.25370, + "maxtime" : 0.25370, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 8.3643E-05, + "mintime" : 8.3643E-05, + "maxtime" : 8.3643E-05, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.12253, + "mintime" : 0.12253, + "maxtime" : 0.12253, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 7.2969E-07, + "mintime" : 7.2969E-07, + "maxtime" : 7.2969E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.11158, + "mintime" : 8.4577E-03, + "maxtime" : 0.10312, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.7009E-07, + "mintime" : 6.7009E-07, + "maxtime" : 6.7009E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.42701, + "mintime" : 0.42701, + "maxtime" : 0.42701, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 4.2030E-04, + "mintime" : 4.2030E-04, + "maxtime" : 4.2030E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.16210, + "mintime" : 4.6339E-02, + "maxtime" : 6.7919E-02, + "ncalls" : 3 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 8.8126E-02, + "mintime" : 2.8397E-03, + "maxtime" : 2.8247E-02, + "ncalls" : 12 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.8701E-06, + "mintime" : 1.8701E-06, + "maxtime" : 1.8701E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 253.44483, + "mintime" : 62.95777, + "maxtime" : 63.72736, + "ncalls" : 4, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 253.44482, + "mintime" : 62.95777, + "maxtime" : 63.72735, + "ncalls" : 4, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 2.97684, + "mintime" : 0.73268, + "maxtime" : 0.75860, + "ncalls" : 4 + }, + { + "timername" : "tlmplm", + "totaltime" : 5.8833E-02, + "mintime" : 1.4608E-02, + "maxtime" : 1.4866E-02, + "ncalls" : 4 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.18920, + "mintime" : 4.2072E-04, + "maxtime" : 9.6146E-04, + "ncalls" : 384 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 94.49727, + "mintime" : 0.21454, + "maxtime" : 0.27947, + "ncalls" : 384, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.26410, + "mintime" : 6.9942E-05, + "maxtime" : 4.9394E-04, + "ncalls" : 1536 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.64345, + "mintime" : 1.3480E-03, + "maxtime" : 2.6789E-03, + "ncalls" : 384 + }, + { + "timername" : "MT part", + "totaltime" : 78.41788, + "mintime" : 0.17338, + "maxtime" : 0.24349, + "ncalls" : 384, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.37897, + "mintime" : 6.1182E-05, + "maxtime" : 3.4052E-02, + "ncalls" : 2304 + }, + { + "timername" : "spherical setup", + "totaltime" : 16.87758, + "mintime" : 1.1257E-03, + "maxtime" : 3.5789E-02, + "ncalls" : 9216 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 54.52177, + "mintime" : 3.0467E-03, + "maxtime" : 4.2365E-02, + "ncalls" : 9216 + }, + { + "timername" : "LO setup", + "totaltime" : 6.59975, + "mintime" : 1.9703E-04, + "maxtime" : 3.4384E-02, + "ncalls" : 9216, + "subtimers": [ + { + "timername" : "hlomat", + "totaltime" : 2.92880, + "mintime" : 1.7325E-04, + "maxtime" : 3.4351E-02, + "ncalls" : 9216 + } + ] + } + ] + }, + { + "timername" : "Vacuum part", + "totaltime" : 13.84101, + "mintime" : 2.1696E-02, + "maxtime" : 6.3604E-02, + "ncalls" : 384, + "subtimers": [ + { + "timername" : "vacfun", + "totaltime" : 12.04214, + "mintime" : 1.8156E-03, + "maxtime" : 3.8448E-02, + "ncalls" : 3072 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 1.09254, + "mintime" : 1.6395E-03, + "maxtime" : 3.6387E-02, + "ncalls" : 384, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.22999, + "mintime" : 3.3989E-04, + "maxtime" : 3.0296E-02, + "ncalls" : 384 + }, + { + "timername" : "t_mat_copy", + "totaltime" : 0.35404, + "mintime" : 7.8192E-05, + "maxtime" : 3.4089E-02, + "ncalls" : 2304 + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.4453E-03, + "mintime" : 2.4959E-07, + "maxtime" : 1.3597E-06, + "ncalls" : 3072 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 155.65986, + "mintime" : 0.37275, + "maxtime" : 0.44296, + "ncalls" : 384, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 5.3821E-02, + "mintime" : 4.8071E-05, + "maxtime" : 3.3988E-02, + "ncalls" : 384 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 4.0217E-04, + "mintime" : 1.4994E-07, + "maxtime" : 1.0510E-06, + "ncalls" : 1152 + }, + { + "timername" : "EV output", + "totaltime" : 5.8180E-02, + "mintime" : 1.0827E-04, + "maxtime" : 1.8605E-04, + "ncalls" : 384, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 5.0174E-02, + "mintime" : 8.8512E-05, + "maxtime" : 1.6092E-04, + "ncalls" : 384 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.9872E-02, + "mintime" : 4.9140E-03, + "maxtime" : 5.0312E-03, + "ncalls" : 4 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.44139, + "mintime" : 3.3551E-04, + "maxtime" : 3.4065E-02, + "ncalls" : 384 + }, + { + "timername" : "IO (read)", + "totaltime" : 2.1358E-02, + "mintime" : 4.9201E-05, + "maxtime" : 1.1390E-04, + "ncalls" : 384 + }, + { + "timername" : "abcof", + "totaltime" : 18.26551, + "mintime" : 1.5907E-02, + "maxtime" : 5.6986E-02, + "ncalls" : 768, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.24000, + "mintime" : 5.7082E-05, + "maxtime" : 3.4053E-02, + "ncalls" : 2304 + }, + { + "timername" : "fill work array", + "totaltime" : 0.10186, + "mintime" : 2.0581E-05, + "maxtime" : 6.5362E-05, + "ncalls" : 4608 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 1.05192, + "mintime" : 1.0189E-04, + "maxtime" : 3.4101E-02, + "ncalls" : 4608 + }, + { + "timername" : "gemm", + "totaltime" : 16.72865, + "mintime" : 2.4352E-03, + "maxtime" : 3.8962E-02, + "ncalls" : 4608 + }, + { + "timername" : "local orbitals", + "totaltime" : 6.4280E-02, + "mintime" : 8.1700E-06, + "maxtime" : 3.8971E-05, + "ncalls" : 4608 + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/out.error b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/out.error new file mode 100644 index 000000000..34703ff73 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Forcetheorem DMI + ***************************************** +Rank:0 used 0.269 0.148 GB/ 318628 kB diff --git a/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/out.xml b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/out.xml new file mode 100644 index 000000000..f90a3bf42 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/out.xml @@ -0,0 +1,826 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.1250000000000 0.0000000000000 0.0000000000000 + 0.2500000000000 0.0000000000000 0.0000000000000 + 0.3750000000000 0.0000000000000 0.0000000000000 + + + + + + + + + + + + + + + + + + -0.437500 -0.458333 0.000000 + -0.312500 -0.458333 0.000000 + -0.187500 -0.458333 0.000000 + -0.062500 -0.458333 0.000000 + 0.062500 -0.458333 0.000000 + 0.187500 -0.458333 0.000000 + 0.312500 -0.458333 0.000000 + 0.437500 -0.458333 0.000000 + -0.437500 -0.375000 0.000000 + -0.312500 -0.375000 0.000000 + -0.187500 -0.375000 0.000000 + -0.062500 -0.375000 0.000000 + 0.062500 -0.375000 0.000000 + 0.187500 -0.375000 0.000000 + 0.312500 -0.375000 0.000000 + 0.437500 -0.375000 0.000000 + -0.437500 -0.291667 0.000000 + -0.312500 -0.291667 0.000000 + -0.187500 -0.291667 0.000000 + -0.062500 -0.291667 0.000000 + 0.062500 -0.291667 0.000000 + 0.187500 -0.291667 0.000000 + 0.312500 -0.291667 0.000000 + 0.437500 -0.291667 0.000000 + -0.437500 -0.208333 0.000000 + -0.312500 -0.208333 0.000000 + -0.187500 -0.208333 0.000000 + -0.062500 -0.208333 0.000000 + 0.062500 -0.208333 0.000000 + 0.187500 -0.208333 0.000000 + 0.312500 -0.208333 0.000000 + 0.437500 -0.208333 0.000000 + -0.437500 -0.125000 0.000000 + -0.312500 -0.125000 0.000000 + -0.187500 -0.125000 0.000000 + -0.062500 -0.125000 0.000000 + 0.062500 -0.125000 0.000000 + 0.187500 -0.125000 0.000000 + 0.312500 -0.125000 0.000000 + 0.437500 -0.125000 0.000000 + -0.437500 -0.041667 0.000000 + -0.312500 -0.041667 0.000000 + -0.187500 -0.041667 0.000000 + -0.062500 -0.041667 0.000000 + 0.062500 -0.041667 0.000000 + 0.187500 -0.041667 0.000000 + 0.312500 -0.041667 0.000000 + 0.437500 -0.041667 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/shell.out b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/shell.out new file mode 100644 index 000000000..60a35dfb7 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-34bc24f320a511713ee9204b07d871a0/shell.out @@ -0,0 +1,15 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + qss = 0 ; not a spin-spiral! + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 96 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/_scheduler-stderr.txt diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/inp.xml b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/inp.xml new file mode 100644 index 000000000..7ef910ab3 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/inp.xml @@ -0,0 +1,470 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/out.error b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/out.error new file mode 100644 index 000000000..878ede9a2 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.168 0.051 GB/ 215536 kB diff --git a/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/out.xml b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/out.xml new file mode 100644 index 000000000..d0da5090b --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/out.xml @@ -0,0 +1,4883 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/shell.out b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/shell.out new file mode 100644 index 000000000..247787ff1 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-37108329e4738cc3958c29995fa7e275/shell.out @@ -0,0 +1,160 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 21.435350583591934 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 19.316197168761796 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 17.966773552591587 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 14.773530274318372 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 9.4376145540003957 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 7.0556103940276840 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 5.8090289529804959 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.4142507121462560 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.1698534572000863 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 0.74961846523885922 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 1.0603389081937473 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 0.85933487259879671 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 13 Distance: 0.37560314084942698 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 14 Distance: 0.38141757856124697 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 15 Distance: 0.15209976859169685 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 16 Distance: 0.13489074812245805 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 17 Distance: 0.10869014076663386 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 18 Distance: 9.5964783694659175E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 19 Distance: 7.0678641051677593E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 20 Distance: 5.8287856927038299E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 21 Distance: 7.7061382972894388E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 22 Distance: 4.0699145017129422E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 23 Distance: 9.6538831878184139E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 24 Distance: 9.8471132503360464E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 25 Distance: 3.7269555438431269E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 26 Distance: 3.8046955231212853E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 27 Distance: 5.3646462279533717E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 28 Distance: 1.0311920921380066E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 29 Distance: 2.2685818335943986E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 30 Distance: 1.9303606992993437E-004 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/_scheduler-stderr.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/_scheduler-stderr.txt diff --git a/tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/_scheduler-stdout.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-15e765f12fcdbe12c715120ecf8625ad/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/band.gnu b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/band.gnu new file mode 100644 index 000000000..09953380c --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/band.gnu @@ -0,0 +1,25 @@ +set terminal postscript enhanced color "Times-Roman" 20 +set xlabel "" +set ylabel "E - E_F (eV)" +set nokey +set title "alpha Si" +set arrow from 0.00000, -9.0 to 0.00000, 5.0 nohead +set arrow from 0.48064, -9.0 to 0.48064, 5.0 nohead +set arrow from 1.12549, -9.0 to 1.12549, 5.0 nohead +set arrow from 1.65201, -9.0 to 1.65201, 5.0 nohead +set arrow from 2.08191, -9.0 to 2.08191, 5.0 nohead +set arrow from 2.08191, -9.0 to 2.08191, 5.0 nohead +set arrow from 2.38589, -9.0 to 2.38589, 5.0 nohead +set arrow from 2.99386, -9.0 to 2.99386, 5.0 nohead +set arrow from 0.00000, 0.0 to 2.99386, 0.0 nohead lt 3 +set xtics ("X" 0.00000, \ + "K" 0.48064, \ + "G" 1.12549, \ + "L" 1.65201, \ + "W" 2.08191, \ + "W" 2.08191, \ + "X" 2.38589, \ + "G" 2.99386 ) +set ytics -8,2,4 +plot [0: 2.99387] [-9:5] \ +"bands.1" using 1:($2+0.00) w p pt 7 ps 0.5 diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/banddos.hdf b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/banddos.hdf new file mode 100644 index 000000000..99c9c52d7 Binary files /dev/null and b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/banddos.hdf differ diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/bands.1 b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/bands.1 new file mode 100644 index 000000000..875abb173 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/bands.1 @@ -0,0 +1,1400 @@ + 0.000000000 -7.750686727 + 0.015504575 -7.810884361 + 0.031009150 -7.868837533 + 0.046513725 -7.924286349 + 0.062018300 -7.977031037 + 0.077522875 -8.026871339 + 0.093027450 -8.073668977 + 0.108532025 -8.117320614 + 0.124036600 -8.157697879 + 0.139541175 -8.194741166 + 0.155045750 -8.228393997 + 0.170550325 -8.258616748 + 0.186054900 -8.285374725 + 0.201559475 -8.308677143 + 0.217064050 -8.328514082 + 0.232568625 -8.344898330 + 0.248073200 -8.357846112 + 0.263577775 -8.367385662 + 0.279082350 -8.373552875 + 0.294586925 -8.376386334 + 0.310091500 -8.375927616 + 0.325596075 -8.372222594 + 0.341100650 -8.365303983 + 0.356605225 -8.355245774 + 0.372109799 -8.342079311 + 0.387614374 -8.325847029 + 0.403118949 -8.306587252 + 0.418623524 -8.284334219 + 0.434128099 -8.259121299 + 0.449632674 -8.230958025 + 0.465137249 -8.199863151 + 0.480641824 -8.165865091 + 0.495995364 -8.248861822 + 0.511348904 -8.340561384 + 0.526702444 -8.440375492 + 0.542055984 -8.547555079 + 0.557409524 -8.661176578 + 0.572763064 -8.780257343 + 0.588116604 -8.903760476 + 0.603470143 -9.030690009 + 0.618823683 -9.160064324 + 0.634177223 -9.290977331 + 0.649530763 -9.422599659 + 0.664884303 -9.554182829 + 0.680237843 -9.685058313 + 0.695591383 -9.814633367 + 0.710944923 -9.942385065 + 0.726298463 -10.067859000 + 0.741652002 -10.190638746 + 0.757005542 -10.310378926 + 0.772359082 -10.426767633 + 0.787712622 -10.539532298 + 0.803066162 -10.648433458 + 0.818419702 -10.753260486 + 0.833773242 -10.853827873 + 0.849126782 -10.949972021 + 0.864480321 -11.041548480 + 0.879833861 -11.128429583 + 0.895187401 -11.210502407 + 0.910540941 -11.287667047 + 0.925894481 -11.359825774 + 0.941248021 -11.426920030 + 0.956601561 -11.488870583 + 0.971955101 -11.545616506 + 0.987308641 -11.597105020 + 1.002662180 -11.643287328 + 1.018015720 -11.684127941 + 1.033369260 -11.719588273 + 1.048722800 -11.749641767 + 1.064076340 -11.774263025 + 1.079429880 -11.793432744 + 1.094783420 -11.807135854 + 1.110136960 -11.815361899 + 1.125490500 -11.818104609 + 1.140533835 -11.815471630 + 1.155577170 -11.807574958 + 1.170620506 -11.794421432 + 1.185663841 -11.776022587 + 1.200707176 -11.752394672 + 1.215750512 -11.723559798 + 1.230793847 -11.689544960 + 1.245837183 -11.650386379 + 1.260880518 -11.606119110 + 1.275923853 -11.556796473 + 1.290967189 -11.502472274 + 1.306010524 -11.443211692 + 1.321053860 -11.379095584 + 1.336097195 -11.310216722 + 1.351140530 -11.236684492 + 1.366183866 -11.158628242 + 1.381227201 -11.076201538 + 1.396270537 -10.989588333 + 1.411313872 -10.899007034 + 1.426357207 -10.804723800 + 1.441400543 -10.707061422 + 1.456443878 -10.606415270 + 1.471487213 -10.503269086 + 1.486530549 -10.398237315 + 1.501573884 -10.292075357 + 1.516617220 -10.185738681 + 1.531660555 -10.080448023 + 1.546703890 -9.977700188 + 1.561747226 -9.879420128 + 1.576790561 -9.787972872 + 1.591833897 -9.706198782 + 1.606877232 -9.637344296 + 1.621920567 -9.584831983 + 1.636963903 -9.551802664 + 1.652007238 -9.540513827 + 1.667360778 -9.537766077 + 1.682714318 -9.529519285 + 1.698067858 -9.515783247 + 1.713421398 -9.496585006 + 1.728774938 -9.471931726 + 1.744128477 -9.441838370 + 1.759482017 -9.406351876 + 1.774835557 -9.365504278 + 1.790189097 -9.319329043 + 1.805542637 -9.267881422 + 1.820896177 -9.211218717 + 1.836249717 -9.149414206 + 1.851603257 -9.082546519 + 1.866956797 -9.010717407 + 1.882310336 -8.934018749 + 1.897663876 -8.852584127 + 1.913017416 -8.766559580 + 1.928370956 -8.676135242 + 1.943724496 -8.581471323 + 1.959078036 -8.482818879 + 1.974431576 -8.380457028 + 1.989785116 -8.274702807 + 2.005138655 -8.165943202 + 2.020492195 -8.054634414 + 2.035845735 -7.941317773 + 2.051199275 -7.826645087 + 2.066552815 -7.711385638 + 2.081906355 -7.596454703 + 2.081906355 -7.596454703 + 2.097105584 -7.597499561 + 2.112304813 -7.600593528 + 2.127504042 -7.605639951 + 2.142703271 -7.612479972 + 2.157902500 -7.620902878 + 2.173101729 -7.630656279 + 2.188300958 -7.641454196 + 2.203500187 -7.653014273 + 2.218699416 -7.664997823 + 2.233898645 -7.677108784 + 2.249097874 -7.689048426 + 2.264297103 -7.700534472 + 2.279496332 -7.711306306 + 2.294695561 -7.721128835 + 2.309894790 -7.729771050 + 2.325094019 -7.737104808 + 2.340293249 -7.742947992 + 2.355492478 -7.747212249 + 2.370691707 -7.749808584 + 2.385890936 -7.750686727 + 2.400366392 -7.930012444 + 2.414841848 -8.106307843 + 2.429317304 -8.279446857 + 2.443792761 -8.449345269 + 2.458268217 -8.615889271 + 2.472743673 -8.778972023 + 2.487219129 -8.938502392 + 2.501694585 -9.094389922 + 2.516170042 -9.246548597 + 2.530645498 -9.394896719 + 2.545120954 -9.539356790 + 2.559596410 -9.679855377 + 2.574071867 -9.816322972 + 2.588547323 -9.948693846 + 2.603022779 -10.076905911 + 2.617498235 -10.200900569 + 2.631973691 -10.320617865 + 2.646449148 -10.436017475 + 2.660924604 -10.547041255 + 2.675400060 -10.653645371 + 2.689875516 -10.755786644 + 2.704350973 -10.853424595 + 2.718826429 -10.946521338 + 2.733301885 -11.035041469 + 2.747777341 -11.118951969 + 2.762252797 -11.198222105 + 2.776728254 -11.272822378 + 2.791203710 -11.342728435 + 2.805679166 -11.407909700 + 2.820154622 -11.468354337 + 2.834630079 -11.524036373 + 2.849105535 -11.574937163 + 2.863580991 -11.621039857 + 2.878056447 -11.662329354 + 2.892531904 -11.698789713 + 2.907007360 -11.730414611 + 2.921482816 -11.757191415 + 2.935958272 -11.779110991 + 2.950433728 -11.796166691 + 2.964909185 -11.808353152 + 2.979384641 -11.815666554 + 2.993860097 -11.818104609 + 0.000000000 -7.750686727 + 0.015504575 -7.688504999 + 0.031009150 -7.624718411 + 0.046513725 -7.559707211 + 0.062018300 -7.493937889 + 0.077522875 -7.427900429 + 0.093027450 -7.362188220 + 0.108532025 -7.297474880 + 0.124036600 -7.234421377 + 0.139541175 -7.173819169 + 0.155045750 -7.116474940 + 0.170550325 -7.063212114 + 0.186054900 -7.014836338 + 0.201559475 -6.972108671 + 0.217064050 -6.935672027 + 0.232568625 -6.906026529 + 0.248073200 -6.883519812 + 0.263577775 -6.868259426 + 0.279082350 -6.860154307 + 0.294586925 -6.858916907 + 0.310091500 -6.864084934 + 0.325596075 -6.875080207 + 0.341100650 -6.891244190 + 0.356605225 -6.911885836 + 0.372109799 -6.936320741 + 0.387614374 -6.963902211 + 0.403118949 -6.994042827 + 0.418623524 -7.026234314 + 0.434128099 -7.060048731 + 0.449632674 -7.095152048 + 0.465137249 -7.131299751 + 0.480641824 -7.168354325 + 0.495995364 -7.082458497 + 0.511348904 -6.990751850 + 0.526702444 -6.893227454 + 0.542055984 -6.789909409 + 0.557409524 -6.680808295 + 0.572763064 -6.565962030 + 0.588116604 -6.445379604 + 0.603470143 -6.319101338 + 0.618823683 -6.187153322 + 0.634177223 -6.049568097 + 0.649530763 -5.906381099 + 0.664884303 -5.757631004 + 0.680237843 -5.603360146 + 0.695591383 -5.443615015 + 0.710944923 -5.278446864 + 0.726298463 -5.107926831 + 0.741652002 -4.932089684 + 0.757005542 -4.751020184 + 0.772359082 -4.564797878 + 0.787712622 -4.373512899 + 0.803066162 -4.177268111 + 0.818419702 -3.976181837 + 0.833773242 -3.770391344 + 0.849126782 -3.560057355 + 0.864480321 -3.345369931 + 0.879833861 -3.126556263 + 0.895187401 -2.903891079 + 0.910540941 -2.677710759 + 0.925894481 -2.448319546 + 0.941248021 -2.216464549 + 0.956601561 -1.982709218 + 0.971955101 -1.747916533 + 0.987308641 -1.513260984 + 1.002662180 -1.280257563 + 1.018015720 -1.051137882 + 1.033369260 -0.828755765 + 1.048722800 -0.617309429 + 1.064076340 -0.422646790 + 1.079429880 -0.252810008 + 1.094783420 -0.118199382 + 1.110136960 -0.030571831 + 1.125490500 0.000000000 + 1.140533835 -0.032746079 + 1.155577170 -0.126774201 + 1.170620506 -0.271710115 + 1.185663841 -0.455437092 + 1.200707176 -0.667199521 + 1.215750512 -0.898687625 + 1.230793847 -1.143768231 + 1.245837183 -1.398110975 + 1.260880518 -1.658387275 + 1.275923853 -1.922366530 + 1.290967189 -2.188226287 + 1.306010524 -2.454600923 + 1.321053860 -2.720439869 + 1.336097195 -2.984865545 + 1.351140530 -3.247140800 + 1.366183866 -3.506626578 + 1.381227201 -3.762749976 + 1.396270537 -4.014984097 + 1.411313872 -4.262804196 + 1.426357207 -4.505702846 + 1.441400543 -4.743145260 + 1.456443878 -4.974554255 + 1.471487213 -5.199285298 + 1.486530549 -5.416597005 + 1.501573884 -5.625613282 + 1.516617220 -5.825277914 + 1.531660555 -6.014304007 + 1.546703890 -6.191079901 + 1.561747226 -6.353635704 + 1.576790561 -6.499557261 + 1.591833897 -6.625958694 + 1.606877232 -6.729558756 + 1.621920567 -6.806918099 + 1.636963903 -6.854878670 + 1.652007238 -6.871138439 + 1.667360778 -6.869757440 + 1.682714318 -6.865634989 + 1.698067858 -6.858864773 + 1.713421398 -6.849592321 + 1.728774938 -6.838021683 + 1.744128477 -6.824420180 + 1.759482017 -6.809176919 + 1.774835557 -6.792736808 + 1.790189097 -6.775668061 + 1.805542637 -6.758666920 + 1.820896177 -6.742576308 + 1.836249717 -6.728406524 + 1.851603257 -6.717334625 + 1.866956797 -6.710721135 + 1.882310336 -6.710073866 + 1.897663876 -6.716991589 + 1.913017416 -6.733059246 + 1.928370956 -6.759700714 + 1.943724496 -6.797995360 + 1.959078036 -6.848519105 + 1.974431576 -6.911268539 + 1.989785116 -6.985607713 + 2.005138655 -7.070405722 + 2.020492195 -7.164183891 + 2.035845735 -7.265293774 + 2.051199275 -7.372069386 + 2.066552815 -7.482933049 + 2.081906355 -7.596454703 + 2.081906355 -7.596454703 + 2.097105584 -7.597499561 + 2.112304813 -7.600593528 + 2.127504042 -7.605639951 + 2.142703271 -7.612479972 + 2.157902500 -7.620902878 + 2.173101729 -7.630656279 + 2.188300958 -7.641454196 + 2.203500187 -7.653014273 + 2.218699416 -7.664997823 + 2.233898645 -7.677108784 + 2.249097874 -7.689048426 + 2.264297103 -7.700534472 + 2.279496332 -7.711306306 + 2.294695561 -7.721128835 + 2.309894790 -7.729771050 + 2.325094019 -7.737104808 + 2.340293249 -7.742947992 + 2.355492478 -7.747212249 + 2.370691707 -7.749808584 + 2.385890936 -7.750686727 + 2.400366392 -7.568440216 + 2.414841848 -7.383410714 + 2.429317304 -7.195714438 + 2.443792761 -7.005490048 + 2.458268217 -6.812869224 + 2.472743673 -6.617988655 + 2.487219129 -6.420990576 + 2.501694585 -6.222018943 + 2.516170042 -6.021219762 + 2.530645498 -5.818740530 + 2.545120954 -5.614729644 + 2.559596410 -5.409335822 + 2.574071867 -5.202707558 + 2.588547323 -4.994992646 + 2.603022779 -4.786337845 + 2.617498235 -4.576888718 + 2.631973691 -4.366789733 + 2.646449148 -4.156184899 + 2.660924604 -3.945218086 + 2.675400060 -3.734035115 + 2.689875516 -3.522785539 + 2.704350973 -3.311625708 + 2.718826429 -3.100722823 + 2.733301885 -2.890260326 + 2.747777341 -2.680444972 + 2.762252797 -2.471516036 + 2.776728254 -2.263732092 + 2.791203710 -2.057484514 + 2.805679166 -1.853155705 + 2.820154622 -1.651317513 + 2.834630079 -1.452622270 + 2.849105535 -1.257883012 + 2.863580991 -1.068310095 + 2.878056447 -0.885286874 + 2.892531904 -0.710665650 + 2.907007360 -0.546846952 + 2.921482816 -0.396859115 + 2.935958272 -0.264447478 + 2.950433728 -0.154015237 + 2.964909185 -0.070329815 + 2.979384641 -0.017889272 + 2.993860097 0.000000000 + 0.000000000 -2.796625625 + 0.015504575 -2.804010377 + 0.031009150 -2.826243031 + 0.046513725 -2.862663137 + 0.062018300 -2.911917147 + 0.077522875 -2.972166310 + 0.093027450 -3.041332929 + 0.108532025 -3.117308631 + 0.124036600 -3.198109212 + 0.139541175 -3.281931941 + 0.155045750 -3.367198490 + 0.170550325 -3.452550881 + 0.186054900 -3.536834104 + 0.201559475 -3.619069858 + 0.217064050 -3.698431915 + 0.232568625 -3.774221693 + 0.248073200 -3.845845320 + 0.263577775 -3.912798286 + 0.279082350 -3.974649036 + 0.294586925 -4.031031537 + 0.310091500 -4.081619076 + 0.325596075 -4.126142435 + 0.341100650 -4.164362518 + 0.356605225 -4.196089041 + 0.372109799 -4.221148503 + 0.387614374 -4.239401486 + 0.403118949 -4.250732749 + 0.418623524 -4.255062122 + 0.434128099 -4.252324991 + 0.449632674 -4.242490285 + 0.465137249 -4.225545752 + 0.480641824 -4.201523900 + 0.495995364 -4.254474729 + 0.511348904 -4.291204917 + 0.526702444 -4.311798473 + 0.542055984 -4.316687542 + 0.557409524 -4.306430787 + 0.572763064 -4.281863507 + 0.588116604 -4.243799447 + 0.603470143 -4.193139494 + 0.618823683 -4.130753949 + 0.634177223 -4.057483087 + 0.649530763 -3.974119089 + 0.664884303 -3.881399858 + 0.680237843 -3.780008700 + 0.695591383 -3.670577882 + 0.710944923 -3.553694596 + 0.726298463 -3.429916775 + 0.741652002 -3.299744979 + 0.757005542 -3.163689258 + 0.772359082 -3.022232796 + 0.787712622 -2.875855384 + 0.803066162 -2.725040293 + 0.818419702 -2.570282853 + 0.833773242 -2.412099361 + 0.849126782 -2.251036502 + 0.864480321 -2.087681489 + 0.879833861 -1.922673172 + 0.895187401 -1.756714344 + 0.910540941 -1.590585507 + 0.925894481 -1.425084515 + 0.941248021 -1.261351561 + 0.956601561 -1.100420478 + 0.971955101 -0.943547712 + 0.987308641 -0.792184363 + 1.002662180 -0.647931728 + 1.018015720 -0.512660281 + 1.033369260 -0.388287584 + 1.048722800 -0.277240595 + 1.064076340 -0.181783115 + 1.079429880 -0.104336713 + 1.094783420 -0.047071803 + 1.110136960 -0.011877806 + 1.125490500 0.000000000 + 1.140533835 -0.004576884 + 1.155577170 -0.018123176 + 1.170620506 -0.040110880 + 1.185663841 -0.069736091 + 1.200707176 -0.105968999 + 1.215750512 -0.147820063 + 1.230793847 -0.194152297 + 1.245837183 -0.243978823 + 1.260880518 -0.296240620 + 1.275923853 -0.350177156 + 1.290967189 -0.404962450 + 1.306010524 -0.459989534 + 1.321053860 -0.514714596 + 1.336097195 -0.568675417 + 1.351140530 -0.621483649 + 1.366183866 -0.672814510 + 1.381227201 -0.722397433 + 1.396270537 -0.770074164 + 1.411313872 -0.815527784 + 1.426357207 -0.858670061 + 1.441400543 -0.899375550 + 1.456443878 -0.937541931 + 1.471487213 -0.973086275 + 1.486530549 -1.005941852 + 1.501573884 -1.036055431 + 1.516617220 -1.063384965 + 1.531660555 -1.087962352 + 1.546703890 -1.109635222 + 1.561747226 -1.128443171 + 1.576790561 -1.144379297 + 1.591833897 -1.157429314 + 1.606877232 -1.167585759 + 1.621920567 -1.174854232 + 1.636963903 -1.179210230 + 1.652007238 -1.180662425 + 1.667360778 -1.207462844 + 1.682714318 -1.284417404 + 1.698067858 -1.402864652 + 1.713421398 -1.552504431 + 1.728774938 -1.723740426 + 1.744128477 -1.908875436 + 1.759482017 -2.101954633 + 1.774835557 -2.298512552 + 1.790189097 -2.495038570 + 1.805542637 -2.688715544 + 1.820896177 -2.877126245 + 1.836249717 -3.058103951 + 1.851603257 -3.229576601 + 1.866956797 -3.389517633 + 1.882310336 -3.535897601 + 1.897663876 -3.666724792 + 1.913017416 -3.780111371 + 1.928370956 -3.874418084 + 1.943724496 -3.948369900 + 1.959078036 -4.001266245 + 1.974431576 -4.033081868 + 1.989785116 -4.044383135 + 2.005138655 -4.036306621 + 2.020492195 -4.010362392 + 2.035845735 -3.968248126 + 2.051199275 -3.911751618 + 2.066552815 -3.842563024 + 2.081906355 -3.762259755 + 2.081906355 -3.762259755 + 2.097105584 -3.757512528 + 2.112304813 -3.743296540 + 2.127504042 -3.719826151 + 2.142703271 -3.687433574 + 2.157902500 -3.646581281 + 2.173101729 -3.597861392 + 2.188300958 -3.541995247 + 2.203500187 -3.479849571 + 2.218699416 -3.412424998 + 2.233898645 -3.340892586 + 2.249097874 -3.266604296 + 2.264297103 -3.191118723 + 2.279496332 -3.116223870 + 2.294695561 -3.043950651 + 2.309894790 -2.976559640 + 2.325094019 -2.916506158 + 2.340293249 -2.866303362 + 2.355492478 -2.828347772 + 2.370691707 -2.804661111 + 2.385890936 -2.796625625 + 2.400366392 -2.794418690 + 2.414841848 -2.787807505 + 2.429317304 -2.776766350 + 2.443792761 -2.761355590 + 2.458268217 -2.741559079 + 2.472743673 -2.717387329 + 2.487219129 -2.688857450 + 2.501694585 -2.655988499 + 2.516170042 -2.618803012 + 2.530645498 -2.577327264 + 2.545120954 -2.531591587 + 2.559596410 -2.481630754 + 2.574071867 -2.427484433 + 2.588547323 -2.369197740 + 2.603022779 -2.306821897 + 2.617498235 -2.240415023 + 2.631973691 -2.170028846 + 2.646449148 -2.095766868 + 2.660924604 -2.017700132 + 2.675400060 -1.935926410 + 2.689875516 -1.850557599 + 2.704350973 -1.761722537 + 2.718826429 -1.669570302 + 2.733301885 -1.574274348 + 2.747777341 -1.476037735 + 2.762252797 -1.375099771 + 2.776728254 -1.271693497 + 2.791203710 -1.166261155 + 2.805679166 -1.059072143 + 2.820154622 -0.950800480 + 2.834630079 -0.841967523 + 2.849105535 -0.733323610 + 2.863580991 -0.625798343 + 2.878056447 -0.520546810 + 2.892531904 -0.418932286 + 2.907007360 -0.322865978 + 2.921482816 -0.234488881 + 2.935958272 -0.156199672 + 2.950433728 -0.090881936 + 2.964909185 -0.041449386 + 2.979384641 -0.010532519 + 2.993860097 0.000000000 + 0.000000000 -2.796625625 + 0.015504575 -2.803782594 + 0.031009150 -2.824438942 + 0.046513725 -2.856713348 + 0.062018300 -2.898235496 + 0.077522875 -2.946365094 + 0.093027450 -2.998391269 + 0.108532025 -3.051685825 + 0.124036600 -3.103787178 + 0.139541175 -3.152429038 + 0.155045750 -3.195564176 + 0.170550325 -3.231369480 + 0.186054900 -3.258255575 + 0.201559475 -3.274889287 + 0.217064050 -3.280204412 + 0.232568625 -3.273454169 + 0.248073200 -3.254228508 + 0.263577775 -3.222464139 + 0.279082350 -3.178524619 + 0.294586925 -3.123111902 + 0.310091500 -3.057297340 + 0.325596075 -2.982548805 + 0.341100650 -2.900707744 + 0.356605225 -2.814022926 + 0.372109799 -2.725198734 + 0.387614374 -2.637461610 + 0.403118949 -2.554620258 + 0.418623524 -2.481109247 + 0.434128099 -2.421860779 + 0.449632674 -2.382003565 + 0.465137249 -2.366239231 + 0.480641824 -2.378036316 + 0.495995364 -2.318230507 + 0.511348904 -2.255083053 + 0.526702444 -2.188652743 + 0.542055984 -2.119113900 + 0.557409524 -2.046649851 + 0.572763064 -1.971472179 + 0.588116604 -1.893799640 + 0.603470143 -1.813897015 + 0.618823683 -1.732027112 + 0.634177223 -1.648483581 + 0.649530763 -1.563583458 + 0.664884303 -1.477667263 + 0.680237843 -1.391098556 + 0.695591383 -1.304262785 + 0.710944923 -1.217565259 + 0.726298463 -1.131432467 + 0.741652002 -1.046289808 + 0.757005542 -0.962583954 + 0.772359082 -0.880757024 + 0.787712622 -0.801243438 + 0.803066162 -0.724460905 + 0.818419702 -0.650800749 + 0.833773242 -0.580618080 + 0.849126782 -0.514222426 + 0.864480321 -0.451869515 + 0.879833861 -0.393754883 + 0.895187401 -0.340009887 + 0.910540941 -0.290700530 + 0.925894481 -0.245704333 + 0.941248021 -0.205225113 + 0.956601561 -0.169018484 + 0.971955101 -0.136933505 + 0.987308641 -0.108786960 + 1.002662180 -0.084315357 + 1.018015720 -0.063539226 + 1.033369260 -0.045954265 + 1.048722800 -0.031478674 + 1.064076340 -0.019914281 + 1.079429880 -0.011098587 + 1.094783420 -0.004899552 + 1.110136960 -0.001219876 + 1.125490500 0.000000000 + 1.140533835 -0.004576884 + 1.155577170 -0.018123176 + 1.170620506 -0.040110880 + 1.185663841 -0.069736091 + 1.200707176 -0.105968999 + 1.215750512 -0.147820063 + 1.230793847 -0.194152297 + 1.245837183 -0.243978823 + 1.260880518 -0.296240620 + 1.275923853 -0.350177156 + 1.290967189 -0.404962450 + 1.306010524 -0.459989534 + 1.321053860 -0.514714596 + 1.336097195 -0.568675417 + 1.351140530 -0.621483649 + 1.366183866 -0.672814510 + 1.381227201 -0.722397433 + 1.396270537 -0.770074164 + 1.411313872 -0.815527784 + 1.426357207 -0.858670061 + 1.441400543 -0.899375550 + 1.456443878 -0.937541931 + 1.471487213 -0.973086275 + 1.486530549 -1.005941852 + 1.501573884 -1.036055431 + 1.516617220 -1.063384965 + 1.531660555 -1.087962352 + 1.546703890 -1.109635222 + 1.561747226 -1.128443171 + 1.576790561 -1.144379297 + 1.591833897 -1.157429314 + 1.606877232 -1.167585759 + 1.621920567 -1.174854232 + 1.636963903 -1.179210230 + 1.652007238 -1.180662425 + 1.667360778 -1.185754734 + 1.682714318 -1.200997997 + 1.698067858 -1.226401415 + 1.713421398 -1.261970651 + 1.728774938 -1.307580914 + 1.744128477 -1.363083790 + 1.759482017 -1.428246332 + 1.774835557 -1.502763877 + 1.790189097 -1.586120970 + 1.805542637 -1.677777218 + 1.820896177 -1.777051894 + 1.836249717 -1.883183317 + 1.851603257 -1.995287990 + 1.866956797 -2.112474558 + 1.882310336 -2.233792568 + 1.897663876 -2.358289527 + 1.913017416 -2.485009820 + 1.928370956 -2.613012728 + 1.943724496 -2.741365291 + 1.959078036 -2.869161709 + 1.974431576 -2.995542193 + 1.989785116 -3.119551868 + 2.005138655 -3.240332900 + 2.020492195 -3.356975594 + 2.035845735 -3.468533349 + 2.051199275 -3.574005373 + 2.066552815 -3.672309750 + 2.081906355 -3.762259755 + 2.081906355 -3.762259755 + 2.097105584 -3.757512528 + 2.112304813 -3.743296540 + 2.127504042 -3.719826151 + 2.142703271 -3.687433574 + 2.157902500 -3.646581281 + 2.173101729 -3.597861392 + 2.188300958 -3.541995247 + 2.203500187 -3.479849571 + 2.218699416 -3.412424998 + 2.233898645 -3.340892586 + 2.249097874 -3.266604296 + 2.264297103 -3.191118723 + 2.279496332 -3.116223870 + 2.294695561 -3.043950651 + 2.309894790 -2.976559640 + 2.325094019 -2.916506158 + 2.340293249 -2.866303362 + 2.355492478 -2.828347772 + 2.370691707 -2.804661111 + 2.385890936 -2.796625625 + 2.400366392 -2.794418690 + 2.414841848 -2.787807505 + 2.429317304 -2.776766350 + 2.443792761 -2.761355590 + 2.458268217 -2.741559079 + 2.472743673 -2.717387329 + 2.487219129 -2.688857450 + 2.501694585 -2.655988499 + 2.516170042 -2.618803012 + 2.530645498 -2.577327264 + 2.545120954 -2.531591587 + 2.559596410 -2.481630754 + 2.574071867 -2.427484433 + 2.588547323 -2.369197740 + 2.603022779 -2.306821897 + 2.617498235 -2.240415023 + 2.631973691 -2.170028846 + 2.646449148 -2.095766868 + 2.660924604 -2.017700132 + 2.675400060 -1.935926410 + 2.689875516 -1.850557599 + 2.704350973 -1.761722537 + 2.718826429 -1.669570302 + 2.733301885 -1.574274348 + 2.747777341 -1.476037735 + 2.762252797 -1.375099771 + 2.776728254 -1.271693497 + 2.791203710 -1.166261155 + 2.805679166 -1.059072143 + 2.820154622 -0.950800480 + 2.834630079 -0.841967523 + 2.849105535 -0.733323610 + 2.863580991 -0.625798343 + 2.878056447 -0.520546810 + 2.892531904 -0.418932286 + 2.907007360 -0.322865978 + 2.921482816 -0.234488881 + 2.935958272 -0.156199672 + 2.950433728 -0.090881936 + 2.964909185 -0.041449386 + 2.979384641 -0.010532519 + 2.993860097 0.000000000 + 0.000000000 0.754061584 + 0.015504575 0.754153970 + 0.031009150 0.782669080 + 0.046513725 0.838895071 + 0.062018300 0.921248181 + 0.077522875 1.027709829 + 0.093027450 1.156013793 + 0.108532025 1.304022358 + 0.124036600 1.469311474 + 0.139541175 1.650066569 + 0.155045750 1.844557976 + 0.170550325 2.051273587 + 0.186054900 2.268961705 + 0.201559475 2.496338922 + 0.217064050 2.732439824 + 0.232568625 2.976325447 + 0.248073200 3.227101941 + 0.263577775 3.483944974 + 0.279082350 3.745679273 + 0.294586925 3.790136759 + 0.310091500 3.519494164 + 0.325596075 3.224630482 + 0.341100650 2.931789730 + 0.356605225 2.648762806 + 0.372109799 2.379860140 + 0.387614374 2.128754888 + 0.403118949 1.899279676 + 0.418623524 1.695793196 + 0.434128099 1.523073940 + 0.449632674 1.386127772 + 0.465137249 1.289577739 + 0.480641824 1.236597570 + 0.495995364 1.305922973 + 0.511348904 1.378733328 + 0.526702444 1.455272976 + 0.542055984 1.535297611 + 0.557409524 1.618589245 + 0.572763064 1.704664686 + 0.588116604 1.793341850 + 0.603470143 1.884107757 + 0.618823683 1.976490155 + 0.634177223 2.069924189 + 0.649530763 2.163759188 + 0.664884303 2.257248694 + 0.680237843 2.349542191 + 0.695591383 2.439680840 + 0.710944923 2.526600553 + 0.726298463 2.609131466 + 0.741652002 2.686092161 + 0.757005542 2.756249583 + 0.772359082 2.818458615 + 0.787712622 2.871741899 + 0.803066162 2.915390976 + 0.818419702 2.949052322 + 0.833773242 2.972775792 + 0.849126782 2.987010371 + 0.864480321 2.992546971 + 0.879833861 2.990423191 + 0.895187401 2.981812956 + 0.910540941 2.967922279 + 0.925894481 2.950034317 + 0.941248021 2.928910912 + 0.956601561 2.896166438 + 0.971955101 2.836961169 + 0.987308641 2.783370199 + 1.002662180 2.735443550 + 1.018015720 2.692973639 + 1.033369260 2.656267391 + 1.048722800 2.625199688 + 1.064076340 2.599775202 + 1.079429880 2.579997228 + 1.094783420 2.565868305 + 1.110136960 2.557390234 + 1.125490500 2.554564091 + 1.140533835 2.561249712 + 1.155577170 2.581066090 + 1.170620506 2.597187158 + 1.185663841 2.598362223 + 1.200707176 2.584553548 + 1.215750512 2.557928408 + 1.230793847 2.521683277 + 1.245837183 2.478302211 + 1.260880518 2.429715399 + 1.275923853 2.377339294 + 1.290967189 2.322306885 + 1.306010524 2.265948850 + 1.321053860 2.208861550 + 1.336097195 2.151721189 + 1.351140530 2.095095735 + 1.366183866 2.039463509 + 1.381227201 1.985227790 + 1.396270537 1.932697044 + 1.411313872 1.882217906 + 1.426357207 1.834003236 + 1.441400543 1.788256083 + 1.456443878 1.745146959 + 1.471487213 1.704823946 + 1.486530549 1.667395885 + 1.501573884 1.632967805 + 1.516617220 1.601622374 + 1.531660555 1.573412676 + 1.546703890 1.548423688 + 1.561747226 1.526759294 + 1.576790561 1.508310383 + 1.591833897 1.493180243 + 1.606877232 1.481391433 + 1.621920567 1.472960645 + 1.636963903 1.467827947 + 1.652007238 1.466138827 + 1.667360778 1.491269130 + 1.682714318 1.562773642 + 1.698067858 1.670672281 + 1.713421398 1.802482528 + 1.728774938 1.946300479 + 1.744128477 2.092431267 + 1.759482017 2.233900553 + 1.774835557 2.367056687 + 1.790189097 2.491038363 + 1.805542637 2.606759623 + 1.820896177 2.716129895 + 1.836249717 2.821112624 + 1.851603257 2.923829103 + 1.866956797 3.025777030 + 1.882310336 3.128221081 + 1.897663876 3.218858002 + 1.913017416 3.267524384 + 1.928370956 3.325347379 + 1.943724496 3.392045199 + 1.959078036 3.467336179 + 1.974431576 3.550665428 + 1.989785116 3.641695690 + 2.005138655 3.739824161 + 2.020492195 3.844262675 + 2.035845735 3.953800039 + 2.051199275 4.066236308 + 2.066552815 4.177034752 + 2.081906355 4.275380805 + 2.081906355 4.275380805 + 2.097105584 4.165658261 + 2.112304813 3.941206040 + 2.127504042 3.687858563 + 2.142703271 3.428908512 + 2.157902500 3.171652818 + 2.173101729 2.919235631 + 2.188300958 2.673468631 + 2.203500187 2.435609979 + 2.218699416 2.207004694 + 2.233898645 1.988774149 + 2.249097874 1.782219935 + 2.264297103 1.588807561 + 2.279496332 1.410212475 + 2.294695561 1.248348138 + 2.309894790 1.105383771 + 2.325094019 0.983630326 + 2.340293249 0.885542065 + 2.355492478 0.813428692 + 2.370691707 0.769108422 + 2.385890936 0.754061584 + 2.400366392 0.714669451 + 2.414841848 0.681790889 + 2.429317304 0.655600088 + 2.443792761 0.635477728 + 2.458268217 0.621589952 + 2.472743673 0.613839151 + 2.487219129 0.612121914 + 2.501694585 0.616332189 + 2.516170042 0.626360150 + 2.530645498 0.642091692 + 2.545120954 0.663407799 + 2.559596410 0.690183756 + 2.574071867 0.722288222 + 2.588547323 0.759582116 + 2.603022779 0.801917326 + 2.617498235 0.849135191 + 2.631973691 0.901073435 + 2.646449148 0.957447818 + 2.660924604 1.018224060 + 2.675400060 1.083103182 + 2.689875516 1.151840935 + 2.704350973 1.224166711 + 2.718826429 1.299779288 + 2.733301885 1.378341967 + 2.747777341 1.459477023 + 2.762252797 1.542759442 + 2.776728254 1.627820606 + 2.791203710 1.713893084 + 2.805679166 1.800602558 + 2.820154622 1.887018143 + 2.834630079 1.972487364 + 2.849105535 2.056145117 + 2.863580991 2.137032359 + 2.878056447 2.214098215 + 2.892531904 2.286245001 + 2.907007360 2.352207510 + 2.921482816 2.410633853 + 2.935958272 2.460620114 + 2.950433728 2.500882088 + 2.964909185 2.530429315 + 2.979384641 2.548487930 + 2.993860097 2.554564091 + 0.000000000 0.754061584 + 0.015504575 0.783092832 + 0.031009150 0.839621516 + 0.046513725 0.922465526 + 0.062018300 1.029634136 + 0.077522875 1.158925778 + 0.093027450 1.308116703 + 0.108532025 1.475078877 + 0.124036600 1.657916438 + 0.139541175 1.854921072 + 0.155045750 2.064599449 + 0.170550325 2.285625140 + 0.186054900 2.516775099 + 0.201559475 2.756832436 + 0.217064050 3.004392190 + 0.232568625 3.257445148 + 0.248073200 3.511398652 + 0.263577775 3.752108808 + 0.279082350 3.906914190 + 0.294586925 4.011068849 + 0.310091500 4.278280210 + 0.325596075 4.543733364 + 0.341100650 4.799121892 + 0.356605225 5.019532053 + 0.372109799 5.132262358 + 0.387614374 5.080853514 + 0.403118949 4.944095790 + 0.418623524 4.782035545 + 0.434128099 4.613390327 + 0.449632674 4.444720571 + 0.465137249 4.278528268 + 0.480641824 4.115927664 + 0.495995364 4.473959922 + 0.511348904 4.835913303 + 0.526702444 5.198971418 + 0.542055984 5.556337582 + 0.557409524 5.890343564 + 0.572763064 6.136827208 + 0.588116604 5.954049862 + 0.603470143 5.767098850 + 0.618823683 5.584871693 + 0.634177223 5.407471331 + 0.649530763 5.234987966 + 0.664884303 5.067501040 + 0.680237843 4.905080846 + 0.695591383 4.747789834 + 0.710944923 4.595683686 + 0.726298463 4.448760313 + 0.741652002 4.307189873 + 0.757005542 4.170917913 + 0.772359082 4.040001875 + 0.787712622 3.914474413 + 0.803066162 3.794365040 + 0.818419702 3.679700464 + 0.833773242 3.570504872 + 0.849126782 3.466800179 + 0.864480321 3.368606245 + 0.879833861 3.275941063 + 0.895187401 3.188820926 + 0.910540941 3.107260568 + 0.925894481 3.031384581 + 0.941248021 2.960977448 + 0.956601561 2.905575917 + 0.971955101 2.880781945 + 0.987308641 2.854823438 + 1.002662180 2.827940244 + 1.018015720 2.793032320 + 1.033369260 2.735424537 + 1.048722800 2.684036864 + 1.064076340 2.639773603 + 1.079429880 2.603548218 + 1.094783420 2.576728266 + 1.110136960 2.560168118 + 1.125490500 2.554564091 + 1.140533835 2.561249712 + 1.155577170 2.581066090 + 1.170620506 2.613315601 + 1.185663841 2.656907531 + 1.200707176 2.710526469 + 1.215750512 2.772390183 + 1.230793847 2.840813340 + 1.245837183 2.913905689 + 1.260880518 2.989810338 + 1.275923853 3.066538817 + 1.290967189 3.142145745 + 1.306010524 3.214722839 + 1.321053860 3.282439535 + 1.336097195 3.343648216 + 1.351140530 3.396972059 + 1.366183866 3.441401411 + 1.381227201 3.476369034 + 1.396270537 3.501476573 + 1.411313872 3.517665965 + 1.426357207 3.525417475 + 1.441400543 3.525767647 + 1.456443878 3.519924811 + 1.471487213 3.509165557 + 1.486530549 3.494752272 + 1.501573884 3.477875521 + 1.516617220 3.459619204 + 1.531660555 3.440593700 + 1.546703890 3.422329193 + 1.561747226 3.405265737 + 1.576790561 3.389829676 + 1.591833897 3.376582322 + 1.606877232 3.365902817 + 1.621920567 3.358032510 + 1.636963903 3.353249027 + 1.652007238 3.351643692 + 1.667360778 3.346857456 + 1.682714318 3.333102728 + 1.698067858 3.311493931 + 1.713421398 3.283886481 + 1.728774938 3.252749050 + 1.744128477 3.220559021 + 1.759482017 3.189697980 + 1.774835557 3.162173727 + 1.790189097 3.140128624 + 1.805542637 3.124882706 + 1.820896177 3.117845733 + 1.836249717 3.119156703 + 1.851603257 3.129761349 + 1.866956797 3.149871149 + 1.882310336 3.179588113 + 1.897663876 3.232086115 + 1.913017416 3.338044839 + 1.928370956 3.446545778 + 1.943724496 3.557840387 + 1.959078036 3.671989806 + 1.974431576 3.788663779 + 1.989785116 3.907331347 + 2.005138655 4.026492015 + 2.020492195 4.142887415 + 2.035845735 4.248661399 + 2.051199275 4.324254584 + 2.066552815 4.335637626 + 2.081906355 4.275380805 + 2.081906355 4.275380805 + 2.097105584 4.165658261 + 2.112304813 3.941206040 + 2.127504042 3.687858563 + 2.142703271 3.428908512 + 2.157902500 3.171652818 + 2.173101729 2.919235631 + 2.188300958 2.673468631 + 2.203500187 2.435609979 + 2.218699416 2.207004694 + 2.233898645 1.988774149 + 2.249097874 1.782219935 + 2.264297103 1.588807561 + 2.279496332 1.410212475 + 2.294695561 1.248348138 + 2.309894790 1.105383771 + 2.325094019 0.983630326 + 2.340293249 0.885542065 + 2.355492478 0.813428692 + 2.370691707 0.769108422 + 2.385890936 0.754061584 + 2.400366392 0.800295712 + 2.414841848 0.852974573 + 2.429317304 0.912521783 + 2.443792761 0.978796713 + 2.458268217 1.051947467 + 2.472743673 1.132075441 + 2.487219129 1.219204640 + 2.501694585 1.313368448 + 2.516170042 1.414584900 + 2.530645498 1.522853296 + 2.545120954 1.638150078 + 2.559596410 1.760423726 + 2.574071867 1.889588415 + 2.588547323 2.025515995 + 2.603022779 2.168025710 + 2.617498235 2.316870759 + 2.631973691 2.471720359 + 2.646449148 2.632042158 + 2.660924604 2.797438572 + 2.675400060 2.967046689 + 2.689875516 3.139831343 + 2.704350973 3.314389251 + 2.718826429 3.488789942 + 2.733301885 3.660336232 + 2.747777341 3.825212287 + 2.762252797 3.978006442 + 2.776728254 4.111278407 + 2.791203710 4.215113274 + 2.805679166 4.115409586 + 2.820154622 3.933774295 + 2.834630079 3.757209458 + 2.849105535 3.586515533 + 2.863580991 3.422671824 + 2.878056447 3.266881716 + 2.892531904 3.120671599 + 2.907007360 2.985754872 + 2.921482816 2.864177713 + 2.935958272 2.758883228 + 2.950433728 2.672530725 + 2.964909185 2.608056713 + 2.979384641 2.568108261 + 2.993860097 2.554564091 + 0.000000000 9.944696920 + 0.015504575 9.911627425 + 0.031009150 9.795378375 + 0.046513725 9.588679604 + 0.062018300 9.310964248 + 0.077522875 8.988770594 + 0.093027450 8.640768543 + 0.108532025 8.278110185 + 0.124036600 7.907389633 + 0.139541175 7.532862736 + 0.155045750 7.157320839 + 0.170550325 6.782774280 + 0.186054900 6.410833406 + 0.201559475 6.042194752 + 0.217064050 5.679947491 + 0.232568625 5.325643594 + 0.248073200 4.983922382 + 0.263577775 4.669436107 + 0.279082350 4.455027185 + 0.294586925 4.526870480 + 0.310091500 4.768198555 + 0.325596075 5.050103207 + 0.341100650 5.347460431 + 0.356605225 5.653909874 + 0.372109799 5.772184282 + 0.387614374 5.919420005 + 0.403118949 6.157905876 + 0.418623524 6.425916770 + 0.434128099 6.702702328 + 0.449632674 6.973889414 + 0.465137249 7.218971622 + 0.480641824 7.383155489 + 0.495995364 7.167960258 + 0.511348904 6.955963734 + 0.526702444 6.747603865 + 0.542055984 6.543023990 + 0.557409524 6.342714937 + 0.572763064 6.145592723 + 0.588116604 6.180581682 + 0.603470143 6.073067295 + 0.618823683 5.918727075 + 0.634177223 5.751940505 + 0.649530763 5.582828161 + 0.664884303 5.415106353 + 0.680237843 5.250416571 + 0.695591383 5.089584131 + 0.710944923 4.933062245 + 0.726298463 4.780867658 + 0.741652002 4.633665428 + 0.757005542 4.491258108 + 0.772359082 4.353720647 + 0.787712622 4.221071697 + 0.803066162 4.093307407 + 0.818419702 3.970405991 + 0.833773242 3.852330749 + 0.849126782 3.739032305 + 0.864480321 3.630450652 + 0.879833861 3.526517490 + 0.895187401 3.427159358 + 0.910540941 3.332302155 + 0.925894481 3.242207572 + 0.941248021 3.156156129 + 0.956601561 3.074462831 + 0.971955101 2.997194721 + 0.987308641 2.924361275 + 1.002662180 2.856208361 + 1.018015720 2.799679574 + 1.033369260 2.769705578 + 1.048722800 2.736399926 + 1.064076340 2.697962948 + 1.079429880 2.653558632 + 1.094783420 2.606929308 + 1.110136960 2.569262986 + 1.125490500 2.554564091 + 1.140533835 2.563271767 + 1.155577170 2.582289096 + 1.170620506 2.613315601 + 1.185663841 2.656907531 + 1.200707176 2.710526469 + 1.215750512 2.772390183 + 1.230793847 2.840813340 + 1.245837183 2.913905689 + 1.260880518 2.989810338 + 1.275923853 3.066538817 + 1.290967189 3.142145745 + 1.306010524 3.214722839 + 1.321053860 3.282439535 + 1.336097195 3.343648216 + 1.351140530 3.396972059 + 1.366183866 3.441401411 + 1.381227201 3.476369034 + 1.396270537 3.501476573 + 1.411313872 3.517665965 + 1.426357207 3.525417475 + 1.441400543 3.525767647 + 1.456443878 3.519924811 + 1.471487213 3.509165557 + 1.486530549 3.494752272 + 1.501573884 3.477875521 + 1.516617220 3.459619204 + 1.531660555 3.440593700 + 1.546703890 3.422329193 + 1.561747226 3.405265737 + 1.576790561 3.389829676 + 1.591833897 3.376582322 + 1.606877232 3.365902817 + 1.621920567 3.358032510 + 1.636963903 3.353249027 + 1.652007238 3.351643692 + 1.667360778 3.362351998 + 1.682714318 3.395032479 + 1.698067858 3.451262084 + 1.713421398 3.532646351 + 1.728774938 3.642024958 + 1.744128477 3.781489601 + 1.759482017 3.952528033 + 1.774835557 4.154504315 + 1.790189097 4.385279459 + 1.805542637 4.641575830 + 1.820896177 4.920310266 + 1.836249717 5.216711364 + 1.851603257 5.528176608 + 1.866956797 5.851814047 + 1.882310336 6.184609597 + 1.897663876 6.508865276 + 1.913017416 6.403472736 + 1.928370956 6.197818530 + 1.943724496 5.996722956 + 1.959078036 5.802290124 + 1.974431576 5.614782035 + 1.989785116 5.435910756 + 2.005138655 5.267107600 + 2.020492195 5.111826103 + 2.035845735 4.978095376 + 2.051199275 4.885577930 + 2.066552815 4.868430581 + 2.081906355 4.934339788 + 2.081906355 4.934339788 + 2.097105584 5.049181444 + 2.112304813 5.289630348 + 2.127504042 5.569666869 + 2.142703271 5.866034956 + 2.157902500 6.171485828 + 2.173101729 6.482929984 + 2.188300958 6.799483598 + 2.203500187 7.117992437 + 2.218699416 7.438299993 + 2.233898645 7.758963890 + 2.249097874 8.078290347 + 2.264297103 8.393957354 + 2.279496332 8.702559424 + 2.294695561 8.998848912 + 2.309894790 9.274960602 + 2.325094019 9.517730691 + 2.340293249 9.712273441 + 2.355492478 9.846481151 + 2.370691707 9.921242700 + 2.385890936 9.944696920 + 2.400366392 9.889251177 + 2.414841848 9.750063662 + 2.429317304 9.567679692 + 2.443792761 9.364961675 + 2.458268217 9.152150144 + 2.472743673 8.934647697 + 2.487219129 8.714722286 + 2.501694585 8.493760949 + 2.516170042 8.272577230 + 2.530645498 8.051672795 + 2.545120954 7.831370125 + 2.559596410 7.611884716 + 2.574071867 7.393366973 + 2.588547323 7.175927980 + 2.603022779 6.959656283 + 2.617498235 6.744629413 + 2.631973691 6.530924312 + 2.646449148 6.318216712 + 2.660924604 6.107382000 + 2.675400060 5.898133999 + 2.689875516 5.690591040 + 2.704350973 5.484892802 + 2.718826429 5.281204410 + 2.733301885 5.079720965 + 2.747777341 4.880672815 + 2.762252797 4.684331970 + 2.776728254 4.491359938 + 2.791203710 4.301444982 + 2.805679166 4.115409586 + 2.820154622 3.933774295 + 2.834630079 3.757209458 + 2.849105535 3.586515533 + 2.863580991 3.422671824 + 2.878056447 3.266881716 + 2.892531904 3.120671599 + 2.907007360 2.985754872 + 2.921482816 2.864177713 + 2.935958272 2.758883228 + 2.950433728 2.672530725 + 2.964909185 2.608056713 + 2.979384641 2.568108261 + 2.993860097 2.554564091 diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/inp.xml b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/inp.xml new file mode 100644 index 000000000..1a23b5bfa --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/inp.xml @@ -0,0 +1,822 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.5000000000000 0.0000000000000 0.5000000000000 + 0.4959677419355 0.0120967741935 0.5080645161290 + 0.4919354838710 0.0241935483871 0.5161290322581 + 0.4879032258065 0.0362903225806 0.5241935483871 + 0.4838709677419 0.0483870967742 0.5322580645161 + 0.4798387096774 0.0604838709677 0.5403225806452 + 0.4758064516129 0.0725806451613 0.5483870967742 + 0.4717741935484 0.0846774193548 0.5564516129032 + 0.4677419354839 0.0967741935484 0.5645161290323 + 0.4637096774194 0.1088709677419 0.5725806451613 + 0.4596774193548 0.1209677419355 0.5806451612903 + 0.4556451612903 0.1330645161290 0.5887096774194 + 0.4516129032258 0.1451612903226 0.5967741935484 + 0.4475806451613 0.1572580645161 0.6048387096774 + 0.4435483870968 0.1693548387097 0.6129032258065 + 0.4395161290323 0.1814516129032 0.6209677419355 + 0.4354838709677 0.1935483870968 0.6290322580645 + 0.4314516129032 0.2056451612903 0.6370967741935 + 0.4274193548387 0.2177419354839 0.6451612903226 + 0.4233870967742 0.2298387096774 0.6532258064516 + 0.4193548387097 0.2419354838710 0.6612903225806 + 0.4153225806452 0.2540322580645 0.6693548387097 + 0.4112903225806 0.2661290322581 0.6774193548387 + 0.4072580645161 0.2782258064516 0.6854838709677 + 0.4032258064516 0.2903225806452 0.6935483870968 + 0.3991935483871 0.3024193548387 0.7016129032258 + 0.3951612903226 0.3145161290323 0.7096774193548 + 0.3911290322581 0.3266129032258 0.7177419354839 + 0.3870967741935 0.3387096774194 0.7258064516129 + 0.3830645161290 0.3508064516129 0.7338709677419 + 0.3790322580645 0.3629032258065 0.7419354838710 + 0.3750000000000 0.3750000000000 0.7500000000000 + 0.3660714285714 0.3660714285714 0.7321428571429 + 0.3571428571429 0.3571428571429 0.7142857142857 + 0.3482142857143 0.3482142857143 0.6964285714286 + 0.3392857142857 0.3392857142857 0.6785714285714 + 0.3303571428571 0.3303571428571 0.6607142857143 + 0.3214285714286 0.3214285714286 0.6428571428571 + 0.3125000000000 0.3125000000000 0.6250000000000 + 0.3035714285714 0.3035714285714 0.6071428571429 + 0.2946428571429 0.2946428571429 0.5892857142857 + 0.2857142857143 0.2857142857143 0.5714285714286 + 0.2767857142857 0.2767857142857 0.5535714285714 + 0.2678571428571 0.2678571428571 0.5357142857143 + 0.2589285714286 0.2589285714286 0.5178571428571 + 0.2500000000000 0.2500000000000 0.5000000000000 + 0.2410714285714 0.2410714285714 0.4821428571429 + 0.2321428571429 0.2321428571429 0.4642857142857 + 0.2232142857143 0.2232142857143 0.4464285714286 + 0.2142857142857 0.2142857142857 0.4285714285714 + 0.2053571428571 0.2053571428571 0.4107142857143 + 0.1964285714286 0.1964285714286 0.3928571428571 + 0.1875000000000 0.1875000000000 0.3750000000000 + 0.1785714285714 0.1785714285714 0.3571428571429 + 0.1696428571429 0.1696428571429 0.3392857142857 + 0.1607142857143 0.1607142857143 0.3214285714286 + 0.1517857142857 0.1517857142857 0.3035714285714 + 0.1428571428571 0.1428571428571 0.2857142857143 + 0.1339285714286 0.1339285714286 0.2678571428571 + 0.1250000000000 0.1250000000000 0.2500000000000 + 0.1160714285714 0.1160714285714 0.2321428571429 + 0.1071428571429 0.1071428571429 0.2142857142857 + 0.0982142857143 0.0982142857143 0.1964285714286 + 0.0892857142857 0.0892857142857 0.1785714285714 + 0.0803571428571 0.0803571428571 0.1607142857143 + 0.0714285714286 0.0714285714286 0.1428571428571 + 0.0625000000000 0.0625000000000 0.1250000000000 + 0.0535714285714 0.0535714285714 0.1071428571429 + 0.0446428571429 0.0446428571429 0.0892857142857 + 0.0357142857143 0.0357142857143 0.0714285714286 + 0.0267857142857 0.0267857142857 0.0535714285714 + 0.0178571428571 0.0178571428571 0.0357142857143 + 0.0089285714286 0.0089285714286 0.0178571428571 + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.0142857142857 0.0142857142857 0.0142857142857 + 0.0285714285714 0.0285714285714 0.0285714285714 + 0.0428571428571 0.0428571428571 0.0428571428571 + 0.0571428571429 0.0571428571429 0.0571428571429 + 0.0714285714286 0.0714285714286 0.0714285714286 + 0.0857142857143 0.0857142857143 0.0857142857143 + 0.1000000000000 0.1000000000000 0.1000000000000 + 0.1142857142857 0.1142857142857 0.1142857142857 + 0.1285714285714 0.1285714285714 0.1285714285714 + 0.1428571428571 0.1428571428571 0.1428571428571 + 0.1571428571429 0.1571428571429 0.1571428571429 + 0.1714285714286 0.1714285714286 0.1714285714286 + 0.1857142857143 0.1857142857143 0.1857142857143 + 0.2000000000000 0.2000000000000 0.2000000000000 + 0.2142857142857 0.2142857142857 0.2142857142857 + 0.2285714285714 0.2285714285714 0.2285714285714 + 0.2428571428571 0.2428571428571 0.2428571428571 + 0.2571428571429 0.2571428571429 0.2571428571429 + 0.2714285714286 0.2714285714286 0.2714285714286 + 0.2857142857143 0.2857142857143 0.2857142857143 + 0.3000000000000 0.3000000000000 0.3000000000000 + 0.3142857142857 0.3142857142857 0.3142857142857 + 0.3285714285714 0.3285714285714 0.3285714285714 + 0.3428571428571 0.3428571428571 0.3428571428571 + 0.3571428571429 0.3571428571429 0.3571428571429 + 0.3714285714286 0.3714285714286 0.3714285714286 + 0.3857142857143 0.3857142857143 0.3857142857143 + 0.4000000000000 0.4000000000000 0.4000000000000 + 0.4142857142857 0.4142857142857 0.4142857142857 + 0.4285714285714 0.4285714285714 0.4285714285714 + 0.4428571428571 0.4428571428571 0.4428571428571 + 0.4571428571429 0.4571428571429 0.4571428571429 + 0.4714285714286 0.4714285714286 0.4714285714286 + 0.4857142857143 0.4857142857143 0.4857142857143 + 0.5000000000000 0.5000000000000 0.5000000000000 + 0.5000000000000 0.4910714285714 0.5089285714286 + 0.5000000000000 0.4821428571429 0.5178571428571 + 0.5000000000000 0.4732142857143 0.5267857142857 + 0.5000000000000 0.4642857142857 0.5357142857143 + 0.5000000000000 0.4553571428571 0.5446428571429 + 0.5000000000000 0.4464285714286 0.5535714285714 + 0.5000000000000 0.4375000000000 0.5625000000000 + 0.5000000000000 0.4285714285714 0.5714285714286 + 0.5000000000000 0.4196428571429 0.5803571428571 + 0.5000000000000 0.4107142857143 0.5892857142857 + 0.5000000000000 0.4017857142857 0.5982142857143 + 0.5000000000000 0.3928571428571 0.6071428571429 + 0.5000000000000 0.3839285714286 0.6160714285714 + 0.5000000000000 0.3750000000000 0.6250000000000 + 0.5000000000000 0.3660714285714 0.6339285714286 + 0.5000000000000 0.3571428571429 0.6428571428571 + 0.5000000000000 0.3482142857143 0.6517857142857 + 0.5000000000000 0.3392857142857 0.6607142857143 + 0.5000000000000 0.3303571428571 0.6696428571429 + 0.5000000000000 0.3214285714286 0.6785714285714 + 0.5000000000000 0.3125000000000 0.6875000000000 + 0.5000000000000 0.3035714285714 0.6964285714286 + 0.5000000000000 0.2946428571429 0.7053571428571 + 0.5000000000000 0.2857142857143 0.7142857142857 + 0.5000000000000 0.2767857142857 0.7232142857143 + 0.5000000000000 0.2678571428571 0.7321428571429 + 0.5000000000000 0.2589285714286 0.7410714285714 + 0.5000000000000 0.2500000000000 0.7500000000000 + 0.5000000000000 0.2500000000000 0.7500000000000 + 0.5000000000000 0.2375000000000 0.7375000000000 + 0.5000000000000 0.2250000000000 0.7250000000000 + 0.5000000000000 0.2125000000000 0.7125000000000 + 0.5000000000000 0.2000000000000 0.7000000000000 + 0.5000000000000 0.1875000000000 0.6875000000000 + 0.5000000000000 0.1750000000000 0.6750000000000 + 0.5000000000000 0.1625000000000 0.6625000000000 + 0.5000000000000 0.1500000000000 0.6500000000000 + 0.5000000000000 0.1375000000000 0.6375000000000 + 0.5000000000000 0.1250000000000 0.6250000000000 + 0.5000000000000 0.1125000000000 0.6125000000000 + 0.5000000000000 0.1000000000000 0.6000000000000 + 0.5000000000000 0.0875000000000 0.5875000000000 + 0.5000000000000 0.0750000000000 0.5750000000000 + 0.5000000000000 0.0625000000000 0.5625000000000 + 0.5000000000000 0.0500000000000 0.5500000000000 + 0.5000000000000 0.0375000000000 0.5375000000000 + 0.5000000000000 0.0250000000000 0.5250000000000 + 0.5000000000000 0.0125000000000 0.5125000000000 + 0.5000000000000 0.0000000000000 0.5000000000000 + 0.4880952380952 0.0000000000000 0.4880952380952 + 0.4761904761905 0.0000000000000 0.4761904761905 + 0.4642857142857 0.0000000000000 0.4642857142857 + 0.4523809523810 0.0000000000000 0.4523809523810 + 0.4404761904762 0.0000000000000 0.4404761904762 + 0.4285714285714 0.0000000000000 0.4285714285714 + 0.4166666666667 0.0000000000000 0.4166666666667 + 0.4047619047619 0.0000000000000 0.4047619047619 + 0.3928571428571 0.0000000000000 0.3928571428571 + 0.3809523809524 0.0000000000000 0.3809523809524 + 0.3690476190476 0.0000000000000 0.3690476190476 + 0.3571428571429 0.0000000000000 0.3571428571429 + 0.3452380952381 0.0000000000000 0.3452380952381 + 0.3333333333333 0.0000000000000 0.3333333333333 + 0.3214285714286 0.0000000000000 0.3214285714286 + 0.3095238095238 0.0000000000000 0.3095238095238 + 0.2976190476190 0.0000000000000 0.2976190476190 + 0.2857142857143 0.0000000000000 0.2857142857143 + 0.2738095238095 0.0000000000000 0.2738095238095 + 0.2619047619048 0.0000000000000 0.2619047619048 + 0.2500000000000 0.0000000000000 0.2500000000000 + 0.2380952380952 0.0000000000000 0.2380952380952 + 0.2261904761905 0.0000000000000 0.2261904761905 + 0.2142857142857 0.0000000000000 0.2142857142857 + 0.2023809523810 0.0000000000000 0.2023809523810 + 0.1904761904762 0.0000000000000 0.1904761904762 + 0.1785714285714 0.0000000000000 0.1785714285714 + 0.1666666666667 0.0000000000000 0.1666666666667 + 0.1547619047619 0.0000000000000 0.1547619047619 + 0.1428571428571 0.0000000000000 0.1428571428571 + 0.1309523809524 0.0000000000000 0.1309523809524 + 0.1190476190476 0.0000000000000 0.1190476190476 + 0.1071428571429 0.0000000000000 0.1071428571429 + 0.0952380952381 0.0000000000000 0.0952380952381 + 0.0833333333333 0.0000000000000 0.0833333333333 + 0.0714285714286 0.0000000000000 0.0714285714286 + 0.0595238095238 0.0000000000000 0.0595238095238 + 0.0476190476190 0.0000000000000 0.0476190476190 + 0.0357142857143 0.0000000000000 0.0357142857143 + 0.0238095238095 0.0000000000000 0.0238095238095 + 0.0119047619048 0.0000000000000 0.0119047619048 + 0.0000000000000 0.0000000000000 0.0000000000000 + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/juDFT_times.json b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/juDFT_times.json new file mode 100644 index 000000000..0a920ae7d --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/juDFT_times.json @@ -0,0 +1,532 @@ +{ + "timername" : "Total Run", + "totaltime" : 5.81182, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.10611, + "mintime" : 0.10611, + "maxtime" : 0.10611, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 1.6545E-03, + "mintime" : 1.6545E-03, + "maxtime" : 1.6545E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 4.0090E-04, + "mintime" : 4.0090E-04, + "maxtime" : 4.0090E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 1.6953E-02, + "mintime" : 1.6953E-02, + "maxtime" : 1.6953E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 1.6951E-02, + "mintime" : 1.6951E-02, + "maxtime" : 1.6951E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 2.9768E-03, + "mintime" : 2.9768E-03, + "maxtime" : 2.9768E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 2.9663E-03, + "mintime" : 2.9663E-03, + "maxtime" : 2.9663E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 5.6242E-04, + "mintime" : 5.6242E-04, + "maxtime" : 5.6242E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 5.70027, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 0.45197, + "mintime" : 0.45197, + "maxtime" : 0.45197, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 2.9227E-02, + "mintime" : 2.9227E-02, + "maxtime" : 2.9227E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.2989E-02, + "mintime" : 2.2989E-02, + "maxtime" : 2.2989E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 6.2264E-03, + "mintime" : 6.2264E-03, + "maxtime" : 6.2264E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 2.7907E-06, + "mintime" : 2.7907E-06, + "maxtime" : 2.7907E-06, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 8.3597E-03, + "mintime" : 8.3597E-03, + "maxtime" : 8.3597E-03, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.12066, + "mintime" : 0.12066, + "maxtime" : 0.12066, + "ncalls" : 1 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.17426, + "mintime" : 0.17426, + "maxtime" : 0.17426, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.1599E-04, + "mintime" : 2.1599E-04, + "maxtime" : 2.1599E-04, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 6.5977E-02, + "mintime" : 6.5977E-02, + "maxtime" : 6.5977E-02, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 4.0000E-07, + "mintime" : 4.0000E-07, + "maxtime" : 4.0000E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 8.1257E-02, + "mintime" : 2.9774E-03, + "maxtime" : 7.8280E-02, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.7009E-07, + "mintime" : 6.7009E-07, + "maxtime" : 6.7009E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.11932, + "mintime" : 0.11932, + "maxtime" : 0.11932, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.6058E-04, + "mintime" : 6.6058E-04, + "maxtime" : 6.6058E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 1.8646E-02, + "mintime" : 1.8646E-02, + "maxtime" : 1.8646E-02, + "ncalls" : 1 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 5.2000E-03, + "mintime" : 6.7981E-04, + "maxtime" : 1.5288E-03, + "ncalls" : 4 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.1907E-06, + "mintime" : 1.1907E-06, + "maxtime" : 1.1907E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 4.14330, + "mintime" : 4.14330, + "maxtime" : 4.14330, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 4.14330, + "mintime" : 4.14330, + "maxtime" : 4.14330, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 7.8298E-02, + "mintime" : 7.8298E-02, + "maxtime" : 7.8298E-02, + "ncalls" : 1 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.2944E-03, + "mintime" : 1.2944E-03, + "maxtime" : 1.2944E-03, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 5.9942E-02, + "mintime" : 1.3960E-04, + "maxtime" : 2.6097E-02, + "ncalls" : 200 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 1.95646, + "mintime" : 5.5337E-03, + "maxtime" : 4.3890E-02, + "ncalls" : 200, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 9.0194E-03, + "mintime" : 1.8411E-05, + "maxtime" : 8.1112E-05, + "ncalls" : 200 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.21235, + "mintime" : 1.5521E-04, + "maxtime" : 3.1410E-02, + "ncalls" : 200 + }, + { + "timername" : "MT part", + "totaltime" : 1.72595, + "mintime" : 5.2879E-03, + "maxtime" : 4.1310E-02, + "ncalls" : 200, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 7.1672E-03, + "mintime" : 2.6270E-05, + "maxtime" : 7.0132E-05, + "ncalls" : 200 + }, + { + "timername" : "spherical setup", + "totaltime" : 0.42557, + "mintime" : 8.9956E-04, + "maxtime" : 3.0790E-02, + "ncalls" : 200 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 1.29147, + "mintime" : 4.1857E-03, + "maxtime" : 3.5960E-02, + "ncalls" : 200 + }, + { + "timername" : "LO setup", + "totaltime" : 4.3388E-05, + "mintime" : 1.4994E-07, + "maxtime" : 6.7009E-07, + "ncalls" : 200 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 5.9419E-03, + "mintime" : 2.3840E-05, + "maxtime" : 6.9122E-05, + "ncalls" : 200, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 2.7935E-03, + "mintime" : 1.1050E-05, + "maxtime" : 5.6511E-05, + "ncalls" : 200 + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.0141E-04, + "mintime" : 1.4016E-07, + "maxtime" : 4.8010E-07, + "ncalls" : 400 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 2.01872, + "mintime" : 5.5651E-03, + "maxtime" : 3.8643E-02, + "ncalls" : 200, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.0638E-03, + "mintime" : 7.3994E-07, + "maxtime" : 7.2801E-06, + "ncalls" : 200 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.0972E-04, + "mintime" : 1.2014E-07, + "maxtime" : 1.2303E-06, + "ncalls" : 600 + }, + { + "timername" : "EV output", + "totaltime" : 1.4643E-03, + "mintime" : 2.8601E-06, + "maxtime" : 1.2350E-05, + "ncalls" : 200, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 1.3905E-03, + "mintime" : 2.5099E-06, + "maxtime" : 1.1450E-05, + "ncalls" : 200 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.6629E-03, + "mintime" : 1.6629E-03, + "maxtime" : 1.6629E-03, + "ncalls" : 1 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 1.10408, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 1.09801, + "mintime" : 1.09801, + "maxtime" : 1.09801, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 6.3279E-04, + "mintime" : 6.3279E-04, + "maxtime" : 6.3279E-04, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 5.7154E-02, + "mintime" : 1.3048E-04, + "maxtime" : 2.6435E-02, + "ncalls" : 200 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 6.6750E-04, + "mintime" : 1.1502E-06, + "maxtime" : 5.2801E-06, + "ncalls" : 200 + }, + { + "timername" : "IO (read)", + "totaltime" : 2.9183E-04, + "mintime" : 1.1502E-06, + "maxtime" : 3.0003E-06, + "ncalls" : 200 + }, + { + "timername" : "abcof", + "totaltime" : 0.23440, + "mintime" : 5.4378E-04, + "maxtime" : 3.4983E-02, + "ncalls" : 200, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 7.8443E-02, + "mintime" : 2.7721E-05, + "maxtime" : 3.3903E-02, + "ncalls" : 400 + }, + { + "timername" : "fill work array", + "totaltime" : 1.1051E-03, + "mintime" : 3.7299E-06, + "maxtime" : 1.5540E-05, + "ncalls" : 200 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 3.0394E-02, + "mintime" : 1.1747E-04, + "maxtime" : 2.1834E-04, + "ncalls" : 200 + }, + { + "timername" : "gemm", + "totaltime" : 0.12106, + "mintime" : 3.0995E-04, + "maxtime" : 3.4306E-02, + "ncalls" : 200 + }, + { + "timername" : "local orbitals", + "totaltime" : 4.7472E-05, + "mintime" : 2.1979E-07, + "maxtime" : 5.4995E-07, + "ncalls" : 200 + }, + { + "timername" : "invsym atoms", + "totaltime" : 1.4385E-03, + "mintime" : 5.5600E-06, + "maxtime" : 9.7402E-06, + "ncalls" : 200 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 9.2638E-04, + "mintime" : 4.3097E-06, + "maxtime" : 1.0051E-05, + "ncalls" : 200 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 6.9945E-04, + "mintime" : 3.2699E-06, + "maxtime" : 7.5703E-06, + "ncalls" : 200 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 2.3240E-02, + "mintime" : 1.0628E-04, + "maxtime" : 2.3339E-04, + "ncalls" : 200 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 9.8020E-05, + "mintime" : 3.7998E-07, + "maxtime" : 1.9697E-06, + "ncalls" : 200 + }, + { + "timername" : "pwden", + "totaltime" : 0.77329, + "mintime" : 1.4467E-03, + "maxtime" : 0.12359, + "ncalls" : 200 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.1292E-03, + "mintime" : 1.1292E-03, + "maxtime" : 1.1292E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "cdngen: dos", + "totaltime" : 3.3870E-03, + "mintime" : 3.3870E-03, + "maxtime" : 3.3870E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 1.3431E-03, + "mintime" : 1.3431E-03, + "maxtime" : 1.3431E-03, + "ncalls" : 1 + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/out.error b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/out.error new file mode 100644 index 000000000..18cd9858e --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Charge density postprocessing done. + ***************************************** +Rank:0 used 0.152 0.032 GB/ 221000 kB diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/out.xml b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/out.xml new file mode 100644 index 000000000..480ece459 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/out.xml @@ -0,0 +1,1070 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.5000000000000 0.0000000000000 0.5000000000000 + 0.4959677419355 0.0120967741935 0.5080645161290 + 0.4919354838710 0.0241935483871 0.5161290322581 + 0.4879032258065 0.0362903225806 0.5241935483871 + 0.4838709677419 0.0483870967742 0.5322580645161 + 0.4798387096774 0.0604838709677 0.5403225806452 + 0.4758064516129 0.0725806451613 0.5483870967742 + 0.4717741935484 0.0846774193548 0.5564516129032 + 0.4677419354839 0.0967741935484 0.5645161290323 + 0.4637096774194 0.1088709677419 0.5725806451613 + 0.4596774193548 0.1209677419355 0.5806451612903 + 0.4556451612903 0.1330645161290 0.5887096774194 + 0.4516129032258 0.1451612903226 0.5967741935484 + 0.4475806451613 0.1572580645161 0.6048387096774 + 0.4435483870968 0.1693548387097 0.6129032258065 + 0.4395161290323 0.1814516129032 0.6209677419355 + 0.4354838709677 0.1935483870968 0.6290322580645 + 0.4314516129032 0.2056451612903 0.6370967741935 + 0.4274193548387 0.2177419354839 0.6451612903226 + 0.4233870967742 0.2298387096774 0.6532258064516 + 0.4193548387097 0.2419354838710 0.6612903225806 + 0.4153225806452 0.2540322580645 0.6693548387097 + 0.4112903225806 0.2661290322581 0.6774193548387 + 0.4072580645161 0.2782258064516 0.6854838709677 + 0.4032258064516 0.2903225806452 0.6935483870968 + 0.3991935483871 0.3024193548387 0.7016129032258 + 0.3951612903226 0.3145161290323 0.7096774193548 + 0.3911290322581 0.3266129032258 0.7177419354839 + 0.3870967741935 0.3387096774194 0.7258064516129 + 0.3830645161290 0.3508064516129 0.7338709677419 + 0.3790322580645 0.3629032258065 0.7419354838710 + 0.3750000000000 0.3750000000000 0.7500000000000 + 0.3660714285714 0.3660714285714 0.7321428571429 + 0.3571428571429 0.3571428571429 0.7142857142857 + 0.3482142857143 0.3482142857143 0.6964285714286 + 0.3392857142857 0.3392857142857 0.6785714285714 + 0.3303571428571 0.3303571428571 0.6607142857143 + 0.3214285714286 0.3214285714286 0.6428571428571 + 0.3125000000000 0.3125000000000 0.6250000000000 + 0.3035714285714 0.3035714285714 0.6071428571429 + 0.2946428571429 0.2946428571429 0.5892857142857 + 0.2857142857143 0.2857142857143 0.5714285714286 + 0.2767857142857 0.2767857142857 0.5535714285714 + 0.2678571428571 0.2678571428571 0.5357142857143 + 0.2589285714286 0.2589285714286 0.5178571428571 + 0.2500000000000 0.2500000000000 0.5000000000000 + 0.2410714285714 0.2410714285714 0.4821428571429 + 0.2321428571429 0.2321428571429 0.4642857142857 + 0.2232142857143 0.2232142857143 0.4464285714286 + 0.2142857142857 0.2142857142857 0.4285714285714 + 0.2053571428571 0.2053571428571 0.4107142857143 + 0.1964285714286 0.1964285714286 0.3928571428571 + 0.1875000000000 0.1875000000000 0.3750000000000 + 0.1785714285714 0.1785714285714 0.3571428571429 + 0.1696428571429 0.1696428571429 0.3392857142857 + 0.1607142857143 0.1607142857143 0.3214285714286 + 0.1517857142857 0.1517857142857 0.3035714285714 + 0.1428571428571 0.1428571428571 0.2857142857143 + 0.1339285714286 0.1339285714286 0.2678571428571 + 0.1250000000000 0.1250000000000 0.2500000000000 + 0.1160714285714 0.1160714285714 0.2321428571429 + 0.1071428571429 0.1071428571429 0.2142857142857 + 0.0982142857143 0.0982142857143 0.1964285714286 + 0.0892857142857 0.0892857142857 0.1785714285714 + 0.0803571428571 0.0803571428571 0.1607142857143 + 0.0714285714286 0.0714285714286 0.1428571428571 + 0.0625000000000 0.0625000000000 0.1250000000000 + 0.0535714285714 0.0535714285714 0.1071428571429 + 0.0446428571429 0.0446428571429 0.0892857142857 + 0.0357142857143 0.0357142857143 0.0714285714286 + 0.0267857142857 0.0267857142857 0.0535714285714 + 0.0178571428571 0.0178571428571 0.0357142857143 + 0.0089285714286 0.0089285714286 0.0178571428571 + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.0142857142857 0.0142857142857 0.0142857142857 + 0.0285714285714 0.0285714285714 0.0285714285714 + 0.0428571428571 0.0428571428571 0.0428571428571 + 0.0571428571429 0.0571428571429 0.0571428571429 + 0.0714285714286 0.0714285714286 0.0714285714286 + 0.0857142857143 0.0857142857143 0.0857142857143 + 0.1000000000000 0.1000000000000 0.1000000000000 + 0.1142857142857 0.1142857142857 0.1142857142857 + 0.1285714285714 0.1285714285714 0.1285714285714 + 0.1428571428571 0.1428571428571 0.1428571428571 + 0.1571428571429 0.1571428571429 0.1571428571429 + 0.1714285714286 0.1714285714286 0.1714285714286 + 0.1857142857143 0.1857142857143 0.1857142857143 + 0.2000000000000 0.2000000000000 0.2000000000000 + 0.2142857142857 0.2142857142857 0.2142857142857 + 0.2285714285714 0.2285714285714 0.2285714285714 + 0.2428571428571 0.2428571428571 0.2428571428571 + 0.2571428571429 0.2571428571429 0.2571428571429 + 0.2714285714286 0.2714285714286 0.2714285714286 + 0.2857142857143 0.2857142857143 0.2857142857143 + 0.3000000000000 0.3000000000000 0.3000000000000 + 0.3142857142857 0.3142857142857 0.3142857142857 + 0.3285714285714 0.3285714285714 0.3285714285714 + 0.3428571428571 0.3428571428571 0.3428571428571 + 0.3571428571429 0.3571428571429 0.3571428571429 + 0.3714285714286 0.3714285714286 0.3714285714286 + 0.3857142857143 0.3857142857143 0.3857142857143 + 0.4000000000000 0.4000000000000 0.4000000000000 + 0.4142857142857 0.4142857142857 0.4142857142857 + 0.4285714285714 0.4285714285714 0.4285714285714 + 0.4428571428571 0.4428571428571 0.4428571428571 + 0.4571428571429 0.4571428571429 0.4571428571429 + 0.4714285714286 0.4714285714286 0.4714285714286 + 0.4857142857143 0.4857142857143 0.4857142857143 + 0.5000000000000 0.5000000000000 0.5000000000000 + 0.5000000000000 0.4910714285714 0.5089285714286 + 0.5000000000000 0.4821428571429 0.5178571428571 + 0.5000000000000 0.4732142857143 0.5267857142857 + 0.5000000000000 0.4642857142857 0.5357142857143 + 0.5000000000000 0.4553571428571 0.5446428571429 + 0.5000000000000 0.4464285714286 0.5535714285714 + 0.5000000000000 0.4375000000000 0.5625000000000 + 0.5000000000000 0.4285714285714 0.5714285714286 + 0.5000000000000 0.4196428571429 0.5803571428571 + 0.5000000000000 0.4107142857143 0.5892857142857 + 0.5000000000000 0.4017857142857 0.5982142857143 + 0.5000000000000 0.3928571428571 0.6071428571429 + 0.5000000000000 0.3839285714286 0.6160714285714 + 0.5000000000000 0.3750000000000 0.6250000000000 + 0.5000000000000 0.3660714285714 0.6339285714286 + 0.5000000000000 0.3571428571429 0.6428571428571 + 0.5000000000000 0.3482142857143 0.6517857142857 + 0.5000000000000 0.3392857142857 0.6607142857143 + 0.5000000000000 0.3303571428571 0.6696428571429 + 0.5000000000000 0.3214285714286 0.6785714285714 + 0.5000000000000 0.3125000000000 0.6875000000000 + 0.5000000000000 0.3035714285714 0.6964285714286 + 0.5000000000000 0.2946428571429 0.7053571428571 + 0.5000000000000 0.2857142857143 0.7142857142857 + 0.5000000000000 0.2767857142857 0.7232142857143 + 0.5000000000000 0.2678571428571 0.7321428571429 + 0.5000000000000 0.2589285714286 0.7410714285714 + 0.5000000000000 0.2500000000000 0.7500000000000 + 0.5000000000000 0.2500000000000 0.7500000000000 + 0.5000000000000 0.2375000000000 0.7375000000000 + 0.5000000000000 0.2250000000000 0.7250000000000 + 0.5000000000000 0.2125000000000 0.7125000000000 + 0.5000000000000 0.2000000000000 0.7000000000000 + 0.5000000000000 0.1875000000000 0.6875000000000 + 0.5000000000000 0.1750000000000 0.6750000000000 + 0.5000000000000 0.1625000000000 0.6625000000000 + 0.5000000000000 0.1500000000000 0.6500000000000 + 0.5000000000000 0.1375000000000 0.6375000000000 + 0.5000000000000 0.1250000000000 0.6250000000000 + 0.5000000000000 0.1125000000000 0.6125000000000 + 0.5000000000000 0.1000000000000 0.6000000000000 + 0.5000000000000 0.0875000000000 0.5875000000000 + 0.5000000000000 0.0750000000000 0.5750000000000 + 0.5000000000000 0.0625000000000 0.5625000000000 + 0.5000000000000 0.0500000000000 0.5500000000000 + 0.5000000000000 0.0375000000000 0.5375000000000 + 0.5000000000000 0.0250000000000 0.5250000000000 + 0.5000000000000 0.0125000000000 0.5125000000000 + 0.5000000000000 0.0000000000000 0.5000000000000 + 0.4880952380952 0.0000000000000 0.4880952380952 + 0.4761904761905 0.0000000000000 0.4761904761905 + 0.4642857142857 0.0000000000000 0.4642857142857 + 0.4523809523810 0.0000000000000 0.4523809523810 + 0.4404761904762 0.0000000000000 0.4404761904762 + 0.4285714285714 0.0000000000000 0.4285714285714 + 0.4166666666667 0.0000000000000 0.4166666666667 + 0.4047619047619 0.0000000000000 0.4047619047619 + 0.3928571428571 0.0000000000000 0.3928571428571 + 0.3809523809524 0.0000000000000 0.3809523809524 + 0.3690476190476 0.0000000000000 0.3690476190476 + 0.3571428571429 0.0000000000000 0.3571428571429 + 0.3452380952381 0.0000000000000 0.3452380952381 + 0.3333333333333 0.0000000000000 0.3333333333333 + 0.3214285714286 0.0000000000000 0.3214285714286 + 0.3095238095238 0.0000000000000 0.3095238095238 + 0.2976190476190 0.0000000000000 0.2976190476190 + 0.2857142857143 0.0000000000000 0.2857142857143 + 0.2738095238095 0.0000000000000 0.2738095238095 + 0.2619047619048 0.0000000000000 0.2619047619048 + 0.2500000000000 0.0000000000000 0.2500000000000 + 0.2380952380952 0.0000000000000 0.2380952380952 + 0.2261904761905 0.0000000000000 0.2261904761905 + 0.2142857142857 0.0000000000000 0.2142857142857 + 0.2023809523810 0.0000000000000 0.2023809523810 + 0.1904761904762 0.0000000000000 0.1904761904762 + 0.1785714285714 0.0000000000000 0.1785714285714 + 0.1666666666667 0.0000000000000 0.1666666666667 + 0.1547619047619 0.0000000000000 0.1547619047619 + 0.1428571428571 0.0000000000000 0.1428571428571 + 0.1309523809524 0.0000000000000 0.1309523809524 + 0.1190476190476 0.0000000000000 0.1190476190476 + 0.1071428571429 0.0000000000000 0.1071428571429 + 0.0952380952381 0.0000000000000 0.0952380952381 + 0.0833333333333 0.0000000000000 0.0833333333333 + 0.0714285714286 0.0000000000000 0.0714285714286 + 0.0595238095238 0.0000000000000 0.0595238095238 + 0.0476190476190 0.0000000000000 0.0476190476190 + 0.0357142857143 0.0000000000000 0.0357142857143 + 0.0238095238095 0.0000000000000 0.0238095238095 + 0.0119047619048 0.0000000000000 0.0119047619048 + 0.0000000000000 0.0000000000000 0.0000000000000 + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.500000 0.000000 0.500000 + 0.495968 0.012097 0.508065 + 0.491935 0.024194 0.516129 + 0.487903 0.036290 0.524194 + 0.483871 0.048387 0.532258 + 0.479839 0.060484 0.540323 + 0.475806 0.072581 0.548387 + 0.471774 0.084677 0.556452 + 0.467742 0.096774 0.564516 + 0.463710 0.108871 0.572581 + 0.459677 0.120968 0.580645 + 0.455645 0.133065 0.588710 + 0.451613 0.145161 0.596774 + 0.447581 0.157258 0.604839 + 0.443548 0.169355 0.612903 + 0.439516 0.181452 0.620968 + 0.435484 0.193548 0.629032 + 0.431452 0.205645 0.637097 + 0.427419 0.217742 0.645161 + 0.423387 0.229839 0.653226 + 0.419355 0.241935 0.661290 + 0.415323 0.254032 0.669355 + 0.411290 0.266129 0.677419 + 0.407258 0.278226 0.685484 + 0.403226 0.290323 0.693548 + 0.399194 0.302419 0.701613 + 0.395161 0.314516 0.709677 + 0.391129 0.326613 0.717742 + 0.387097 0.338710 0.725806 + 0.383065 0.350806 0.733871 + 0.379032 0.362903 0.741935 + 0.375000 0.375000 0.750000 + 0.366071 0.366071 0.732143 + 0.357143 0.357143 0.714286 + 0.348214 0.348214 0.696429 + 0.339286 0.339286 0.678571 + 0.330357 0.330357 0.660714 + 0.321429 0.321429 0.642857 + 0.312500 0.312500 0.625000 + 0.303571 0.303571 0.607143 + 0.294643 0.294643 0.589286 + 0.285714 0.285714 0.571429 + 0.276786 0.276786 0.553571 + 0.267857 0.267857 0.535714 + 0.258929 0.258929 0.517857 + 0.250000 0.250000 0.500000 + 0.241071 0.241071 0.482143 + 0.232143 0.232143 0.464286 + 0.223214 0.223214 0.446429 + 0.214286 0.214286 0.428571 + 0.205357 0.205357 0.410714 + 0.196429 0.196429 0.392857 + 0.187500 0.187500 0.375000 + 0.178571 0.178571 0.357143 + 0.169643 0.169643 0.339286 + 0.160714 0.160714 0.321429 + 0.151786 0.151786 0.303571 + 0.142857 0.142857 0.285714 + 0.133929 0.133929 0.267857 + 0.125000 0.125000 0.250000 + 0.116071 0.116071 0.232143 + 0.107143 0.107143 0.214286 + 0.098214 0.098214 0.196429 + 0.089286 0.089286 0.178571 + 0.080357 0.080357 0.160714 + 0.071429 0.071429 0.142857 + 0.062500 0.062500 0.125000 + 0.053571 0.053571 0.107143 + 0.044643 0.044643 0.089286 + 0.035714 0.035714 0.071429 + 0.026786 0.026786 0.053571 + 0.017857 0.017857 0.035714 + 0.008929 0.008929 0.017857 + 0.000000 0.000000 0.000000 + 0.014286 0.014286 0.014286 + 0.028571 0.028571 0.028571 + 0.042857 0.042857 0.042857 + 0.057143 0.057143 0.057143 + 0.071429 0.071429 0.071429 + 0.085714 0.085714 0.085714 + 0.100000 0.100000 0.100000 + 0.114286 0.114286 0.114286 + 0.128571 0.128571 0.128571 + 0.142857 0.142857 0.142857 + 0.157143 0.157143 0.157143 + 0.171429 0.171429 0.171429 + 0.185714 0.185714 0.185714 + 0.200000 0.200000 0.200000 + 0.214286 0.214286 0.214286 + 0.228571 0.228571 0.228571 + 0.242857 0.242857 0.242857 + 0.257143 0.257143 0.257143 + 0.271429 0.271429 0.271429 + 0.285714 0.285714 0.285714 + 0.300000 0.300000 0.300000 + 0.314286 0.314286 0.314286 + 0.328571 0.328571 0.328571 + 0.342857 0.342857 0.342857 + 0.357143 0.357143 0.357143 + 0.371429 0.371429 0.371429 + 0.385714 0.385714 0.385714 + 0.400000 0.400000 0.400000 + 0.414286 0.414286 0.414286 + 0.428571 0.428571 0.428571 + 0.442857 0.442857 0.442857 + 0.457143 0.457143 0.457143 + 0.471429 0.471429 0.471429 + 0.485714 0.485714 0.485714 + 0.500000 0.500000 0.500000 + 0.500000 0.491071 0.508929 + 0.500000 0.482143 0.517857 + 0.500000 0.473214 0.526786 + 0.500000 0.464286 0.535714 + 0.500000 0.455357 0.544643 + 0.500000 0.446429 0.553571 + 0.500000 0.437500 0.562500 + 0.500000 0.428571 0.571429 + 0.500000 0.419643 0.580357 + 0.500000 0.410714 0.589286 + 0.500000 0.401786 0.598214 + 0.500000 0.392857 0.607143 + 0.500000 0.383929 0.616071 + 0.500000 0.375000 0.625000 + 0.500000 0.366071 0.633929 + 0.500000 0.357143 0.642857 + 0.500000 0.348214 0.651786 + 0.500000 0.339286 0.660714 + 0.500000 0.330357 0.669643 + 0.500000 0.321429 0.678571 + 0.500000 0.312500 0.687500 + 0.500000 0.303571 0.696429 + 0.500000 0.294643 0.705357 + 0.500000 0.285714 0.714286 + 0.500000 0.276786 0.723214 + 0.500000 0.267857 0.732143 + 0.500000 0.258929 0.741071 + 0.500000 0.250000 0.750000 + 0.500000 0.250000 0.750000 + 0.500000 0.237500 0.737500 + 0.500000 0.225000 0.725000 + 0.500000 0.212500 0.712500 + 0.500000 0.200000 0.700000 + 0.500000 0.187500 0.687500 + 0.500000 0.175000 0.675000 + 0.500000 0.162500 0.662500 + 0.500000 0.150000 0.650000 + 0.500000 0.137500 0.637500 + 0.500000 0.125000 0.625000 + 0.500000 0.112500 0.612500 + 0.500000 0.100000 0.600000 + 0.500000 0.087500 0.587500 + 0.500000 0.075000 0.575000 + 0.500000 0.062500 0.562500 + 0.500000 0.050000 0.550000 + 0.500000 0.037500 0.537500 + 0.500000 0.025000 0.525000 + 0.500000 0.012500 0.512500 + 0.500000 0.000000 0.500000 + 0.488095 0.000000 0.488095 + 0.476190 0.000000 0.476190 + 0.464286 0.000000 0.464286 + 0.452381 0.000000 0.452381 + 0.440476 0.000000 0.440476 + 0.428571 0.000000 0.428571 + 0.416667 0.000000 0.416667 + 0.404762 0.000000 0.404762 + 0.392857 0.000000 0.392857 + 0.380952 0.000000 0.380952 + 0.369048 0.000000 0.369048 + 0.357143 0.000000 0.357143 + 0.345238 0.000000 0.345238 + 0.333333 0.000000 0.333333 + 0.321429 0.000000 0.321429 + 0.309524 0.000000 0.309524 + 0.297619 0.000000 0.297619 + 0.285714 0.000000 0.285714 + 0.273810 0.000000 0.273810 + 0.261905 0.000000 0.261905 + 0.250000 0.000000 0.250000 + 0.238095 0.000000 0.238095 + 0.226190 0.000000 0.226190 + 0.214286 0.000000 0.214286 + 0.202381 0.000000 0.202381 + 0.190476 0.000000 0.190476 + 0.178571 0.000000 0.178571 + 0.166667 0.000000 0.166667 + 0.154762 0.000000 0.154762 + 0.142857 0.000000 0.142857 + 0.130952 0.000000 0.130952 + 0.119048 0.000000 0.119048 + 0.107143 0.000000 0.107143 + 0.095238 0.000000 0.095238 + 0.083333 0.000000 0.083333 + 0.071429 0.000000 0.071429 + 0.059524 0.000000 0.059524 + 0.047619 0.000000 0.047619 + 0.035714 0.000000 0.035714 + 0.023810 0.000000 0.023810 + 0.011905 0.000000 0.011905 + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/shell.out b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/shell.out new file mode 100644 index 000000000..9f3a40848 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-392e6d94a7a3b953d2d29dd913a104ed/shell.out @@ -0,0 +1,21 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-3 + k-point list type: path + Number of k points: 200 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Fermi energy correction for insulators: + Fermi energy in bands.* files has been set to the maximal + value determined in the band structure calculation and + the calculation of the underlying density, respectively. + + Note: Band structure data (together with different weights) is also stored in the banddos.hdf file. + A convenient way of extracting and plotting the data from that file is by making use of the + masci-tools (https://pypi.org/project/masci-tools/). + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/_scheduler-stderr.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/_scheduler-stderr.txt diff --git a/tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/_scheduler-stdout.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-58394cd5422cd3fc7a6d802d966c2848/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/inp.xml b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/inp.xml new file mode 100644 index 000000000..b1ab00dc4 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/inp.xml @@ -0,0 +1,670 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1476517590000004 5.1476517590000004 + 5.1476517590000004 0.0000000000000000 5.1476517590000004 + 5.1476517590000004 5.1476517590000004 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/juDFT_times.json b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/juDFT_times.json new file mode 100644 index 000000000..2445e59f6 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 28.82462, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 7.8308E-02, + "mintime" : 7.8308E-02, + "maxtime" : 7.8308E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 7.4661E-03, + "mintime" : 7.4661E-03, + "maxtime" : 7.4661E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 1.0422E-03, + "mintime" : 1.0422E-03, + "maxtime" : 1.0422E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 4.4991E-03, + "mintime" : 4.4991E-03, + "maxtime" : 4.4991E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 1.3456E-02, + "mintime" : 1.3456E-02, + "maxtime" : 1.3456E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 1.3455E-02, + "mintime" : 1.3455E-02, + "maxtime" : 1.3455E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 6.7866E-02, + "mintime" : 6.7866E-02, + "maxtime" : 6.7866E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 7.3274E-03, + "mintime" : 7.3274E-03, + "maxtime" : 7.3274E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 2.6474E-04, + "mintime" : 2.6474E-04, + "maxtime" : 2.6474E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.8021E-07, + "mintime" : 5.8021E-07, + "maxtime" : 5.8021E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 3.2758E-04, + "mintime" : 3.2758E-04, + "maxtime" : 3.2758E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 28.67527, + "mintime" : 2.49776, + "maxtime" : 3.10165, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 2.93961, + "mintime" : 0.20628, + "maxtime" : 0.56075, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.42487, + "mintime" : 2.1119E-02, + "maxtime" : 6.1744E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.33730, + "mintime" : 1.6370E-02, + "maxtime" : 5.6980E-02, + "ncalls" : 11 + }, + { + "timername" : "loop", + "totaltime" : 8.7463E-02, + "mintime" : 4.4282E-03, + "maxtime" : 3.8987E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.0580E-05, + "mintime" : 2.3297E-06, + "maxtime" : 5.0096E-06, + "ncalls" : 11 + }, + { + "timername" : "MT-spheres", + "totaltime" : 8.7836E-02, + "mintime" : 4.5389E-03, + "maxtime" : 3.5808E-02, + "ncalls" : 11 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.20296, + "mintime" : 1.3460E-03, + "maxtime" : 0.18763, + "ncalls" : 11 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.42896, + "mintime" : 1.5168E-02, + "maxtime" : 0.15176, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 3.2423E-03, + "mintime" : 2.7554E-04, + "maxtime" : 4.1927E-04, + "ncalls" : 11 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 9.4770E-02, + "mintime" : 2.9310E-03, + "maxtime" : 6.3647E-02, + "ncalls" : 11 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.7698E-06, + "mintime" : 1.8999E-07, + "maxtime" : 4.4005E-07, + "ncalls" : 11 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.16238, + "mintime" : 1.5356E-03, + "maxtime" : 7.6111E-02, + "ncalls" : 22 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 3.7011E-06, + "mintime" : 2.8033E-07, + "maxtime" : 5.4995E-07, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 1.79300, + "mintime" : 0.13386, + "maxtime" : 0.18597, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 7.7988E-03, + "mintime" : 6.8886E-04, + "maxtime" : 7.2402E-04, + "ncalls" : 11 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.34499, + "mintime" : 2.5941E-02, + "maxtime" : 5.6332E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 4.2852E-02, + "mintime" : 9.2434E-04, + "maxtime" : 1.4086E-03, + "ncalls" : 44 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.7290E-05, + "mintime" : 9.4017E-07, + "maxtime" : 2.0200E-06, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 21.95804, + "mintime" : 1.95527, + "maxtime" : 2.03766, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 21.95803, + "mintime" : 1.95527, + "maxtime" : 2.03766, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 0.88527, + "mintime" : 6.5934E-02, + "maxtime" : 0.10357, + "ncalls" : 11 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.7118E-02, + "mintime" : 1.5082E-03, + "maxtime" : 1.6195E-03, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.24209, + "mintime" : 9.6473E-05, + "maxtime" : 3.4045E-02, + "ncalls" : 1210 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 10.87043, + "mintime" : 4.8874E-03, + "maxtime" : 4.5283E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 4.5628E-02, + "mintime" : 1.0680E-05, + "maxtime" : 6.5482E-05, + "ncalls" : 1210 + }, + { + "timername" : "Interstitial part", + "totaltime" : 1.15224, + "mintime" : 1.4228E-04, + "maxtime" : 3.1988E-02, + "ncalls" : 1210 + }, + { + "timername" : "MT part", + "totaltime" : 9.62219, + "mintime" : 4.6659E-03, + "maxtime" : 4.5005E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 3.7417E-02, + "mintime" : 2.5011E-05, + "maxtime" : 7.2372E-05, + "ncalls" : 1210 + }, + { + "timername" : "spherical setup", + "totaltime" : 2.17264, + "mintime" : 7.3326E-04, + "maxtime" : 3.5033E-02, + "ncalls" : 1210 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 7.40299, + "mintime" : 3.8861E-03, + "maxtime" : 4.3346E-02, + "ncalls" : 1210 + }, + { + "timername" : "LO setup", + "totaltime" : 2.0775E-04, + "mintime" : 1.1967E-07, + "maxtime" : 1.3001E-06, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 3.2691E-02, + "mintime" : 2.2160E-05, + "maxtime" : 6.6162E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.5850E-02, + "mintime" : 1.0150E-05, + "maxtime" : 3.6011E-05, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_free", + "totaltime" : 5.9807E-04, + "mintime" : 1.1967E-07, + "maxtime" : 5.4017E-07, + "ncalls" : 2420 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 9.92614, + "mintime" : 4.8891E-03, + "maxtime" : 4.2089E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 5.1629E-03, + "mintime" : 6.3982E-07, + "maxtime" : 2.4420E-05, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 6.5168E-04, + "mintime" : 1.1967E-07, + "maxtime" : 8.8988E-07, + "ncalls" : 3630 + }, + { + "timername" : "EV output", + "totaltime" : 9.7069E-03, + "mintime" : 2.6496E-06, + "maxtime" : 1.6680E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 9.3174E-03, + "mintime" : 2.3698E-06, + "maxtime" : 1.6130E-05, + "ncalls" : 1210 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.0364E-02, + "mintime" : 9.2060E-04, + "maxtime" : 9.5822E-04, + "ncalls" : 11 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 3.50488, + "mintime" : 0.26695, + "maxtime" : 0.51477, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 3.28241, + "mintime" : 0.24909, + "maxtime" : 0.49820, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 8.4689E-03, + "mintime" : 7.5605E-04, + "maxtime" : 8.0334E-04, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.18605, + "mintime" : 9.9613E-05, + "maxtime" : 2.6132E-02, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 2.7605E-03, + "mintime" : 7.5018E-07, + "maxtime" : 7.1698E-06, + "ncalls" : 1210 + }, + { + "timername" : "IO (read)", + "totaltime" : 1.3984E-03, + "mintime" : 6.5984E-07, + "maxtime" : 4.6697E-06, + "ncalls" : 1210 + }, + { + "timername" : "abcof", + "totaltime" : 0.81780, + "mintime" : 4.0302E-04, + "maxtime" : 3.4415E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.17862, + "mintime" : 2.5351E-05, + "maxtime" : 3.3891E-02, + "ncalls" : 2420 + }, + { + "timername" : "fill work array", + "totaltime" : 5.8231E-03, + "mintime" : 3.4203E-06, + "maxtime" : 7.7100E-06, + "ncalls" : 1210 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.20803, + "mintime" : 8.7262E-05, + "maxtime" : 2.6053E-02, + "ncalls" : 1210 + }, + { + "timername" : "gemm", + "totaltime" : 0.40986, + "mintime" : 1.9671E-04, + "maxtime" : 3.4165E-02, + "ncalls" : 1210 + }, + { + "timername" : "local orbitals", + "totaltime" : 2.8828E-04, + "mintime" : 1.9977E-07, + "maxtime" : 8.7032E-07, + "ncalls" : 1210 + }, + { + "timername" : "invsym atoms", + "totaltime" : 5.3400E-03, + "mintime" : 3.2596E-06, + "maxtime" : 1.4630E-05, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 3.9498E-03, + "mintime" : 2.9202E-06, + "maxtime" : 2.2231E-05, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 3.0916E-03, + "mintime" : 2.3502E-06, + "maxtime" : 1.1691E-05, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 0.16658, + "mintime" : 7.7613E-05, + "maxtime" : 3.4008E-02, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 6.2257E-04, + "mintime" : 3.7998E-07, + "maxtime" : 2.1802E-06, + "ncalls" : 1210 + }, + { + "timername" : "pwden", + "totaltime" : 2.05104, + "mintime" : 5.8345E-04, + "maxtime" : 0.12780, + "ncalls" : 1210 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.6550E-02, + "mintime" : 1.4894E-03, + "maxtime" : 1.5385E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 1.4100E-02, + "mintime" : 2.7389E-04, + "maxtime" : 1.4628E-03, + "ncalls" : 22 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.20729, + "mintime" : 8.5846E-03, + "maxtime" : 5.2561E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.14171, + "mintime" : 6.9224E-03, + "maxtime" : 4.8197E-02, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 3.1565E-02, + "mintime" : 1.4329E-04, + "maxtime" : 3.0081E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 7.3512E-05, + "mintime" : 6.2902E-06, + "maxtime" : 8.0802E-06, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.23025, + "mintime" : 9.2824E-03, + "maxtime" : 5.4178E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 2.1748E-02, + "mintime" : 1.5765E-03, + "maxtime" : 4.6670E-03, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.4099E-05, + "mintime" : 2.7986E-07, + "maxtime" : 9.5400E-06, + "ncalls" : 11 + }, + { + "timername" : "metric", + "totaltime" : 2.0673E-02, + "mintime" : 1.5144E-03, + "maxtime" : 4.4606E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.12910, + "mintime" : 1.3870E-05, + "maxtime" : 4.3219E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.12875, + "mintime" : 1.3471E-03, + "maxtime" : 4.3169E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 2.8625E-03, + "mintime" : 2.8033E-07, + "maxtime" : 1.3806E-04, + "ncalls" : 55 + }, + { + "timername" : "metric", + "totaltime" : 0.12231, + "mintime" : 1.2811E-03, + "maxtime" : 3.5555E-02, + "ncalls" : 55 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.5158E-03, + "mintime" : 2.5006E-07, + "maxtime" : 7.6882E-05, + "ncalls" : 55 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 7.9385E-02, + "mintime" : 6.4774E-03, + "maxtime" : 9.3357E-03, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 5.0301E-06, + "mintime" : 3.1991E-07, + "maxtime" : 6.7987E-07, + "ncalls" : 11 + }, + { + "timername" : "Density output", + "totaltime" : 7.9283E-02, + "mintime" : 6.4689E-03, + "maxtime" : 9.3200E-03, + "ncalls" : 11 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/out.error b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/out.error new file mode 100644 index 000000000..2ea441655 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.151 0.031 GB/ 217020 kB diff --git a/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/out.xml b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/out.xml new file mode 100644 index 000000000..948c62eb8 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/out.xml @@ -0,0 +1,1349 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1476517590000004 5.1476517590000004 + 5.1476517590000004 0.0000000000000000 5.1476517590000004 + 5.1476517590000004 5.1476517590000004 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.450000 0.450000 0.450000 + 0.350000 0.450000 0.450000 + 0.250000 0.450000 0.450000 + 0.150000 0.450000 0.450000 + 0.050000 0.450000 0.450000 + 0.050000 0.500000 0.500000 + 0.150000 0.550000 0.550000 + 0.250000 0.550000 0.550000 + 0.350000 0.550000 0.550000 + 0.450000 0.450000 0.550000 + 0.350000 0.350000 0.450000 + 0.250000 0.350000 0.450000 + 0.150000 0.350000 0.450000 + 0.100000 0.400000 0.450000 + 0.100000 0.450000 0.500000 + 0.150000 0.500000 0.600000 + 0.250000 0.550000 0.650000 + 0.350000 0.450000 0.650000 + 0.350000 0.450000 0.550000 + 0.250000 0.250000 0.450000 + 0.200000 0.300000 0.450000 + 0.200000 0.400000 0.450000 + 0.200000 0.450000 0.500000 + 0.200000 0.450000 0.600000 + 0.250000 0.500000 0.700000 + 0.250000 0.450000 0.650000 + 0.250000 0.450000 0.550000 + 0.300000 0.300000 0.450000 + 0.300000 0.400000 0.450000 + 0.300000 0.450000 0.500000 + 0.300000 0.450000 0.600000 + 0.300000 0.450000 0.700000 + 0.200000 0.500000 0.650000 + 0.150000 0.450000 0.550000 + 0.400000 0.400000 0.450000 + 0.400000 0.450000 0.500000 + 0.400000 0.450000 0.600000 + 0.300000 0.550000 0.600000 + 0.200000 0.550000 0.600000 + 0.100000 0.500000 0.550000 + 0.450000 0.500000 0.500000 + 0.400000 0.500000 0.550000 + 0.300000 0.500000 0.550000 + 0.200000 0.500000 0.550000 + 0.400000 0.400000 0.550000 + 0.300000 0.400000 0.550000 + 0.200000 0.400000 0.550000 + 0.300000 0.300000 0.550000 + 0.250000 0.350000 0.550000 + 0.350000 0.350000 0.550000 + 0.350000 0.350000 0.350000 + 0.250000 0.350000 0.350000 + 0.150000 0.350000 0.350000 + 0.050000 0.350000 0.350000 + 0.050000 0.400000 0.400000 + 0.150000 0.500000 0.500000 + 0.250000 0.600000 0.600000 + 0.350000 0.350000 0.650000 + 0.250000 0.250000 0.350000 + 0.150000 0.250000 0.350000 + 0.100000 0.300000 0.350000 + 0.100000 0.350000 0.400000 + 0.150000 0.400000 0.500000 + 0.250000 0.500000 0.600000 + 0.300000 0.400000 0.650000 + 0.200000 0.200000 0.350000 + 0.200000 0.300000 0.350000 + 0.200000 0.350000 0.400000 + 0.200000 0.350000 0.500000 + 0.250000 0.400000 0.600000 + 0.300000 0.500000 0.650000 + 0.300000 0.300000 0.350000 + 0.300000 0.350000 0.400000 + 0.300000 0.350000 0.500000 + 0.300000 0.350000 0.600000 + 0.350000 0.400000 0.700000 + 0.350000 0.400000 0.400000 + 0.350000 0.400000 0.500000 + 0.350000 0.400000 0.600000 + 0.350000 0.500000 0.500000 + 0.350000 0.500000 0.600000 + 0.400000 0.400000 0.650000 + 0.250000 0.250000 0.250000 + 0.150000 0.250000 0.250000 + 0.050000 0.250000 0.250000 + 0.050000 0.300000 0.300000 + 0.150000 0.400000 0.400000 + 0.250000 0.500000 0.500000 + 0.150000 0.150000 0.250000 + 0.100000 0.200000 0.250000 + 0.100000 0.250000 0.300000 + 0.150000 0.300000 0.400000 + 0.250000 0.400000 0.500000 + 0.200000 0.200000 0.250000 + 0.200000 0.250000 0.300000 + 0.200000 0.250000 0.400000 + 0.250000 0.300000 0.500000 + 0.250000 0.300000 0.300000 + 0.250000 0.300000 0.400000 + 0.250000 0.400000 0.400000 + 0.150000 0.150000 0.150000 + 0.050000 0.150000 0.150000 + 0.050000 0.200000 0.200000 + 0.150000 0.300000 0.300000 + 0.100000 0.100000 0.150000 + 0.100000 0.150000 0.200000 + 0.150000 0.200000 0.300000 + 0.150000 0.200000 0.200000 + 0.050000 0.050000 0.050000 + 0.050000 0.100000 0.100000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/shell.out b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/shell.out new file mode 100644 index 000000000..93fc68245 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-3aa80320ba0b3150600f6846ff23927e/shell.out @@ -0,0 +1,65 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 10 x 10 x 10 + Number of k points: 110 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 7.9843399384243900 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.5403008150399087 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.86255662407902733 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.45411592670116857 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.21011812917101974 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.6055354717145733E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2884767890677665E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.3907366404607648E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.5273509523078771E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.5251731619597101E-004 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 1.8997164057037999E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/_scheduler-stderr.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/_scheduler-stderr.txt diff --git a/tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/_scheduler-stdout.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-975c74ec7de669539066ba4d43b91cc7/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/inp.xml b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/inp.xml new file mode 100644 index 000000000..ade26d3b2 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/inp.xml @@ -0,0 +1,448 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/juDFT_times.json b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/juDFT_times.json new file mode 100644 index 000000000..76f3aea30 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/juDFT_times.json @@ -0,0 +1,713 @@ +{ + "timername" : "Total Run", + "totaltime" : 375.58462, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 4.6153E-02, + "mintime" : 4.6153E-02, + "maxtime" : 4.6153E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 4.2835E-03, + "mintime" : 4.2835E-03, + "maxtime" : 4.2835E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 8.6397E-03, + "mintime" : 8.6397E-03, + "maxtime" : 8.6397E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 3.9812E-05, + "mintime" : 3.9812E-05, + "maxtime" : 3.9812E-05, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 3.8911E-05, + "mintime" : 3.8911E-05, + "maxtime" : 3.8911E-05, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 1.12893, + "mintime" : 1.12893, + "maxtime" : 1.12893, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.53516, + "mintime" : 0.25572, + "maxtime" : 0.27944, + "ncalls" : 2 + }, + { + "timername" : "cdntot", + "totaltime" : 2.5778E-03, + "mintime" : 2.5778E-03, + "maxtime" : 2.5778E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 8.7032E-07, + "mintime" : 8.7032E-07, + "maxtime" : 8.7032E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 9.1956E-03, + "mintime" : 9.1956E-03, + "maxtime" : 9.1956E-03, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 374.38870, + "mintime" : 23.10837, + "maxtime" : 23.78817, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 12.87370, + "mintime" : 0.73679, + "maxtime" : 1.03255, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.64369, + "mintime" : 2.8774E-02, + "maxtime" : 5.9646E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.45161, + "mintime" : 2.1258E-02, + "maxtime" : 5.1030E-02, + "ncalls" : 16 + }, + { + "timername" : "loop", + "totaltime" : 0.19151, + "mintime" : 7.2136E-03, + "maxtime" : 3.4204E-02, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Vacuum", + "totaltime" : 7.6208E-02, + "mintime" : 3.9216E-03, + "maxtime" : 8.3271E-03, + "ncalls" : 16 + }, + { + "timername" : "interstitial", + "totaltime" : 0.50032, + "mintime" : 2.4936E-02, + "maxtime" : 5.2429E-02, + "ncalls" : 16 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.25373, + "mintime" : 1.2044E-02, + "maxtime" : 3.5551E-02, + "ncalls" : 16 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.13393, + "mintime" : 2.2964E-03, + "maxtime" : 7.0729E-02, + "ncalls" : 16 + }, + { + "timername" : "Vxc in vacuum", + "totaltime" : 3.13543, + "mintime" : 0.17017, + "maxtime" : 0.22819, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "warp", + "totaltime" : 0.64830, + "mintime" : 1.4021E-02, + "maxtime" : 3.7386E-02, + "ncalls" : 32 + } + ] + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.91244, + "mintime" : 2.8645E-02, + "maxtime" : 0.19854, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 1.7749E-03, + "mintime" : 8.1392E-05, + "maxtime" : 1.8547E-04, + "ncalls" : 16 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.27537, + "mintime" : 7.4317E-03, + "maxtime" : 8.4778E-02, + "ncalls" : 16 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 4.4596E-06, + "mintime" : 1.8999E-07, + "maxtime" : 5.6997E-07, + "ncalls" : 16 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.30772, + "mintime" : 2.2336E-03, + "maxtime" : 9.6728E-02, + "ncalls" : 32 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.3805E-06, + "mintime" : 2.6030E-07, + "maxtime" : 7.3994E-07, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 7.12372, + "mintime" : 0.41594, + "maxtime" : 0.47514, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.7443E-03, + "mintime" : 3.9617E-04, + "maxtime" : 4.6532E-04, + "ncalls" : 16 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 2.75159, + "mintime" : 4.5611E-02, + "maxtime" : 7.7657E-02, + "ncalls" : 48 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 1.12803, + "mintime" : 2.8394E-03, + "maxtime" : 2.4424E-02, + "ncalls" : 192 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 2.6159E-05, + "mintime" : 8.2981E-07, + "maxtime" : 2.0401E-06, + "ncalls" : 16 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 283.07922, + "mintime" : 17.57017, + "maxtime" : 17.86234, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 283.07921, + "mintime" : 17.57017, + "maxtime" : 17.86234, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 12.08848, + "mintime" : 0.73600, + "maxtime" : 0.77939, + "ncalls" : 16 + }, + { + "timername" : "tlmplm", + "totaltime" : 0.23810, + "mintime" : 1.4334E-02, + "maxtime" : 1.6042E-02, + "ncalls" : 16 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.77511, + "mintime" : 2.0156E-04, + "maxtime" : 1.0263E-02, + "ncalls" : 3072 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 83.19539, + "mintime" : 1.9201E-02, + "maxtime" : 4.7237E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.51016, + "mintime" : 6.9842E-05, + "maxtime" : 6.1268E-03, + "ncalls" : 3072 + }, + { + "timername" : "Interstitial part", + "totaltime" : 1.30632, + "mintime" : 3.3233E-04, + "maxtime" : 1.0580E-02, + "ncalls" : 3072 + }, + { + "timername" : "MT part", + "totaltime" : 59.90948, + "mintime" : 1.3759E-02, + "maxtime" : 4.1356E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.50933, + "mintime" : 2.9031E-05, + "maxtime" : 1.3970E-02, + "ncalls" : 9216 + }, + { + "timername" : "spherical setup", + "totaltime" : 19.46624, + "mintime" : 1.1304E-03, + "maxtime" : 1.9608E-02, + "ncalls" : 9216 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 35.91015, + "mintime" : 3.0073E-03, + "maxtime" : 2.4754E-02, + "ncalls" : 9216 + }, + { + "timername" : "LO setup", + "totaltime" : 3.98704, + "mintime" : 2.0342E-04, + "maxtime" : 1.8248E-02, + "ncalls" : 9216, + "subtimers": [ + { + "timername" : "hlomat", + "totaltime" : 2.66822, + "mintime" : 1.7822E-04, + "maxtime" : 1.8223E-02, + "ncalls" : 9216 + } + ] + } + ] + }, + { + "timername" : "Vacuum part", + "totaltime" : 20.46893, + "mintime" : 4.3623E-03, + "maxtime" : 2.7887E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "vacfun", + "totaltime" : 17.71340, + "mintime" : 1.8079E-03, + "maxtime" : 2.1883E-02, + "ncalls" : 6144 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 0.44026, + "mintime" : 9.6873E-05, + "maxtime" : 1.8107E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.25794, + "mintime" : 4.7691E-05, + "maxtime" : 1.8044E-02, + "ncalls" : 3072 + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.6191E-03, + "mintime" : 1.0990E-07, + "maxtime" : 6.0024E-07, + "ncalls" : 6144 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 186.67209, + "mintime" : 5.1501E-02, + "maxtime" : 9.1743E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.10502, + "mintime" : 7.6098E-06, + "maxtime" : 9.9638E-03, + "ncalls" : 3072 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.8985E-03, + "mintime" : 1.2014E-07, + "maxtime" : 5.3197E-06, + "ncalls" : 9216 + }, + { + "timername" : "EV output", + "totaltime" : 8.9491E-02, + "mintime" : 2.1791E-05, + "maxtime" : 1.9557E-03, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 7.2826E-02, + "mintime" : 1.6731E-05, + "maxtime" : 1.9505E-03, + "ncalls" : 3072 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 9.0611E-02, + "mintime" : 5.1408E-03, + "maxtime" : 8.0779E-03, + "ncalls" : 16 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 74.79510, + "mintime" : 4.59212, + "maxtime" : 4.97957, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 64.31960, + "mintime" : 1.87952, + "maxtime" : 2.36866, + "ncalls" : 32, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 0.13514, + "mintime" : 2.9587E-03, + "maxtime" : 3.7164E-02, + "ncalls" : 32 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.95255, + "mintime" : 1.7847E-04, + "maxtime" : 3.4657E-02, + "ncalls" : 3072 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 0.12554, + "mintime" : 4.3907E-06, + "maxtime" : 2.5960E-02, + "ncalls" : 3072 + }, + { + "timername" : "IO (read)", + "totaltime" : 3.1090E-02, + "mintime" : 7.3710E-06, + "maxtime" : 2.7090E-05, + "ncalls" : 3072 + }, + { + "timername" : "abcof", + "totaltime" : 14.76064, + "mintime" : 2.7432E-03, + "maxtime" : 4.0755E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.54059, + "mintime" : 2.8821E-05, + "maxtime" : 3.3972E-02, + "ncalls" : 9216 + }, + { + "timername" : "fill work array", + "totaltime" : 0.29584, + "mintime" : 7.1912E-06, + "maxtime" : 2.9934E-02, + "ncalls" : 9216 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 1.65800, + "mintime" : 8.3293E-05, + "maxtime" : 3.4113E-02, + "ncalls" : 9216 + }, + { + "timername" : "gemm", + "totaltime" : 12.11618, + "mintime" : 7.0139E-04, + "maxtime" : 3.5707E-02, + "ncalls" : 9216 + }, + { + "timername" : "local orbitals", + "totaltime" : 9.4535E-02, + "mintime" : 7.5400E-06, + "maxtime" : 3.2491E-05, + "ncalls" : 9216 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 0.19357, + "mintime" : 3.0290E-05, + "maxtime" : 3.3984E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 2.6868E-02, + "mintime" : 7.2410E-06, + "maxtime" : 3.4951E-05, + "ncalls" : 3072 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 4.14375, + "mintime" : 7.7655E-04, + "maxtime" : 3.5814E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 0.90571, + "mintime" : 1.9805E-04, + "maxtime" : 3.0151E-02, + "ncalls" : 3072 + }, + { + "timername" : "pwden", + "totaltime" : 28.71250, + "mintime" : 2.8562E-03, + "maxtime" : 0.11491, + "ncalls" : 3072 + }, + { + "timername" : "vacden", + "totaltime" : 13.67053, + "mintime" : 2.9570E-03, + "maxtime" : 4.0096E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnmt", + "totaltime" : 0.38753, + "mintime" : 9.2496E-03, + "maxtime" : 3.5863E-02, + "ncalls" : 32 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 0.13755, + "mintime" : 1.8878E-03, + "maxtime" : 3.3847E-02, + "ncalls" : 32 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 10.30543, + "mintime" : 0.61702, + "maxtime" : 0.67579, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 9.23092, + "mintime" : 0.24961, + "maxtime" : 0.32340, + "ncalls" : 32 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 4.1708E-02, + "mintime" : 3.1963E-04, + "maxtime" : 3.4625E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 3.5884E-02, + "mintime" : 8.1252E-05, + "maxtime" : 3.4086E-02, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 3.46245, + "mintime" : 2.4790E-02, + "maxtime" : 0.52952, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 0.37837, + "mintime" : 1.0374E-02, + "maxtime" : 5.6479E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 2.8739E-05, + "mintime" : 4.5029E-07, + "maxtime" : 1.7620E-05, + "ncalls" : 16 + }, + { + "timername" : "metric", + "totaltime" : 8.4807E-02, + "mintime" : 4.6445E-03, + "maxtime" : 6.7415E-03, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 2.83177, + "mintime" : 1.0735E-03, + "maxtime" : 0.49137, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 2.79544, + "mintime" : 2.4731E-02, + "maxtime" : 0.48689, + "ncalls" : 14, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 1.03925, + "mintime" : 5.2992E-07, + "maxtime" : 3.6112E-02, + "ncalls" : 92 + }, + { + "timername" : "metric", + "totaltime" : 0.57776, + "mintime" : 4.4707E-03, + "maxtime" : 3.0475E-02, + "ncalls" : 92 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 0.58661, + "mintime" : 2.5984E-07, + "maxtime" : 2.9701E-02, + "ncalls" : 92 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.25223, + "mintime" : 1.2255E-02, + "maxtime" : 3.9882E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 1.8411E-05, + "mintime" : 8.5961E-07, + "maxtime" : 1.4701E-06, + "ncalls" : 16 + }, + { + "timername" : "Density output", + "totaltime" : 0.24197, + "mintime" : 1.1620E-02, + "maxtime" : 3.9283E-02, + "ncalls" : 16 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/out.error b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/out.error new file mode 100644 index 000000000..ecddaaacb --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.408 0.289 GB/ 550544 kB diff --git a/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/out.xml b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/out.xml new file mode 100644 index 000000000..c81009c72 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/out.xml @@ -0,0 +1,3584 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + -0.437500 -0.458333 0.000000 + -0.312500 -0.458333 0.000000 + -0.187500 -0.458333 0.000000 + -0.062500 -0.458333 0.000000 + 0.062500 -0.458333 0.000000 + 0.187500 -0.458333 0.000000 + 0.312500 -0.458333 0.000000 + 0.437500 -0.458333 0.000000 + -0.437500 -0.375000 0.000000 + -0.312500 -0.375000 0.000000 + -0.187500 -0.375000 0.000000 + -0.062500 -0.375000 0.000000 + 0.062500 -0.375000 0.000000 + 0.187500 -0.375000 0.000000 + 0.312500 -0.375000 0.000000 + 0.437500 -0.375000 0.000000 + -0.437500 -0.291667 0.000000 + -0.312500 -0.291667 0.000000 + -0.187500 -0.291667 0.000000 + -0.062500 -0.291667 0.000000 + 0.062500 -0.291667 0.000000 + 0.187500 -0.291667 0.000000 + 0.312500 -0.291667 0.000000 + 0.437500 -0.291667 0.000000 + -0.437500 -0.208333 0.000000 + -0.312500 -0.208333 0.000000 + -0.187500 -0.208333 0.000000 + -0.062500 -0.208333 0.000000 + 0.062500 -0.208333 0.000000 + 0.187500 -0.208333 0.000000 + 0.312500 -0.208333 0.000000 + 0.437500 -0.208333 0.000000 + -0.437500 -0.125000 0.000000 + -0.312500 -0.125000 0.000000 + -0.187500 -0.125000 0.000000 + -0.062500 -0.125000 0.000000 + 0.062500 -0.125000 0.000000 + 0.187500 -0.125000 0.000000 + 0.312500 -0.125000 0.000000 + 0.437500 -0.125000 0.000000 + -0.437500 -0.041667 0.000000 + -0.312500 -0.041667 0.000000 + -0.187500 -0.041667 0.000000 + -0.062500 -0.041667 0.000000 + 0.062500 -0.041667 0.000000 + 0.187500 -0.041667 0.000000 + 0.312500 -0.041667 0.000000 + 0.437500 -0.041667 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/shell.out b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/shell.out new file mode 100644 index 000000000..de5e16c12 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-42b41af813dfb9c3f03a96bf5b32da25/shell.out @@ -0,0 +1,90 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 96 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 34.427669645467802 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 20.093290824845788 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 14.025421992275547 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 4 Distance: 13.686078428743750 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 5 Distance: 15.803806404181358 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 6 Distance: 13.972439898495104 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 7 Distance: 6.6449236329171697 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 8 Distance: 6.3033976419737199 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 9 Distance: 4.3125018460119202 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 10 Distance: 3.4685952085674003 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 11 Distance: 2.1358953417673634 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 5 + Time per iter (min): 1 + Iteration: 12 Distance: 1.6397498162705431 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 5 + Time per iter (min): 1 + Iteration: 13 Distance: 0.68646816746623385 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 14 Distance: 0.66968186996464196 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 15 Distance: 0.37134801930434547 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 16 Distance: 0.29547829163193162 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/CFdata.hdf b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/CFdata.hdf new file mode 100644 index 000000000..c0e6b7930 Binary files /dev/null and b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/CFdata.hdf differ diff --git a/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/_scheduler-stderr.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/_scheduler-stderr.txt diff --git a/tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/_scheduler-stdout.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-fleur-c0b675692ebba855c3312ee873cf5e47/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/inp.xml b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/inp.xml new file mode 100644 index 000000000..da7319978 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/inp.xml @@ -0,0 +1,471 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/out.error b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/out.error new file mode 100644 index 000000000..702cd3fb9 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Crystal Field Output written + ***************************************** +Rank:0 used 0.177 0.059 GB/ 220012 kB diff --git a/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/out.xml b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/out.xml new file mode 100644 index 000000000..7ae619c0e --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/out.xml @@ -0,0 +1,618 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/shell.out b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/shell.out new file mode 100644 index 000000000..e9260b8ad --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-68e14120cfcc656374b0e6d5ad191e2e/shell.out @@ -0,0 +1,14 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/_scheduler-stderr.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/_scheduler-stderr.txt rename to tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/_scheduler-stderr.txt diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/_scheduler-stdout.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/_scheduler-stdout.txt rename to tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/inp.xml b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/inp.xml new file mode 100644 index 000000000..c539e13eb --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/inp.xml @@ -0,0 +1,620 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/juDFT_times.json b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/juDFT_times.json new file mode 100644 index 000000000..597168f51 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 21.99663, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.11614, + "mintime" : 0.11614, + "maxtime" : 0.11614, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 2.4845E-02, + "mintime" : 2.4845E-02, + "maxtime" : 2.4845E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 1.1954E-03, + "mintime" : 1.1954E-03, + "maxtime" : 1.1954E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 7.6937E-03, + "mintime" : 7.6937E-03, + "maxtime" : 7.6937E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 8.4434E-03, + "mintime" : 8.4434E-03, + "maxtime" : 8.4434E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 8.4413E-03, + "mintime" : 8.4413E-03, + "maxtime" : 8.4413E-03, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 0.11448, + "mintime" : 0.11448, + "maxtime" : 0.11448, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 1.0261E-02, + "mintime" : 1.0261E-02, + "maxtime" : 1.0261E-02, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 3.5934E-04, + "mintime" : 3.5934E-04, + "maxtime" : 3.5934E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.6997E-07, + "mintime" : 5.6997E-07, + "maxtime" : 5.6997E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 5.1632E-05, + "mintime" : 5.1632E-05, + "maxtime" : 5.1632E-05, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 21.76294, + "mintime" : 1.73801, + "maxtime" : 2.23940, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 2.84655, + "mintime" : 0.20340, + "maxtime" : 0.46752, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.55962, + "mintime" : 2.9727E-02, + "maxtime" : 6.5819E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.44673, + "mintime" : 2.3246E-02, + "maxtime" : 5.9342E-02, + "ncalls" : 12 + }, + { + "timername" : "loop", + "totaltime" : 0.11280, + "mintime" : 6.0913E-03, + "maxtime" : 4.0172E-02, + "ncalls" : 12 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.4293E-05, + "mintime" : 2.6296E-06, + "maxtime" : 3.9502E-06, + "ncalls" : 12 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.10964, + "mintime" : 6.1175E-03, + "maxtime" : 3.6393E-02, + "ncalls" : 12 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.17265, + "mintime" : 2.4824E-03, + "maxtime" : 0.10962, + "ncalls" : 12 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.52520, + "mintime" : 1.9280E-02, + "maxtime" : 0.17678, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.7437E-03, + "mintime" : 2.1545E-04, + "maxtime" : 3.5789E-04, + "ncalls" : 12 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 9.8741E-02, + "mintime" : 2.8901E-03, + "maxtime" : 6.5085E-02, + "ncalls" : 12 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.5514E-06, + "mintime" : 1.7975E-07, + "maxtime" : 4.4005E-07, + "ncalls" : 12 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.28447, + "mintime" : 3.0703E-03, + "maxtime" : 7.6288E-02, + "ncalls" : 24 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 5.9209E-06, + "mintime" : 3.2037E-07, + "maxtime" : 1.0501E-06, + "ncalls" : 12 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 1.47754, + "mintime" : 0.10814, + "maxtime" : 0.16742, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 8.7859E-03, + "mintime" : 6.1975E-04, + "maxtime" : 1.2535E-03, + "ncalls" : 12 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.32520, + "mintime" : 1.8491E-02, + "maxtime" : 5.6478E-02, + "ncalls" : 12 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 3.2858E-02, + "mintime" : 6.7946E-04, + "maxtime" : 7.2039E-04, + "ncalls" : 48 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.4221E-05, + "mintime" : 8.8010E-07, + "maxtime" : 1.5302E-06, + "ncalls" : 12 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 15.83237, + "mintime" : 1.30562, + "maxtime" : 1.34925, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 15.83236, + "mintime" : 1.30562, + "maxtime" : 1.34925, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 0.71687, + "mintime" : 4.6214E-02, + "maxtime" : 8.2479E-02, + "ncalls" : 12 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.4701E-02, + "mintime" : 1.1401E-03, + "maxtime" : 1.3256E-03, + "ncalls" : 12 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.26700, + "mintime" : 1.3641E-04, + "maxtime" : 3.4120E-02, + "ncalls" : 720 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 7.15152, + "mintime" : 5.7439E-03, + "maxtime" : 4.2814E-02, + "ncalls" : 720, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 2.9271E-02, + "mintime" : 1.4130E-05, + "maxtime" : 8.5743E-05, + "ncalls" : 720 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.38356, + "mintime" : 1.5801E-04, + "maxtime" : 2.7963E-02, + "ncalls" : 720 + }, + { + "timername" : "MT part", + "totaltime" : 6.67012, + "mintime" : 5.5084E-03, + "maxtime" : 4.2535E-02, + "ncalls" : 720, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 2.6069E-02, + "mintime" : 2.7211E-05, + "maxtime" : 6.9002E-05, + "ncalls" : 720 + }, + { + "timername" : "spherical setup", + "totaltime" : 1.57913, + "mintime" : 1.0125E-03, + "maxtime" : 3.4882E-02, + "ncalls" : 720 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 5.05948, + "mintime" : 4.2720E-03, + "maxtime" : 3.9506E-02, + "ncalls" : 720 + }, + { + "timername" : "LO setup", + "totaltime" : 1.5128E-04, + "mintime" : 1.3039E-07, + "maxtime" : 6.2026E-07, + "ncalls" : 720 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 5.6672E-02, + "mintime" : 2.4701E-05, + "maxtime" : 2.9999E-02, + "ncalls" : 720, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 4.5177E-02, + "mintime" : 1.1580E-05, + "maxtime" : 2.9966E-02, + "ncalls" : 720 + }, + { + "timername" : "t_mat_free", + "totaltime" : 3.2762E-04, + "mintime" : 1.2992E-07, + "maxtime" : 5.4995E-07, + "ncalls" : 1440 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 7.67223, + "mintime" : 5.8289E-03, + "maxtime" : 4.7599E-02, + "ncalls" : 720, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 2.8345E-03, + "mintime" : 6.7009E-07, + "maxtime" : 1.2830E-05, + "ncalls" : 720 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 4.0404E-04, + "mintime" : 1.2992E-07, + "maxtime" : 7.9023E-07, + "ncalls" : 2160 + }, + { + "timername" : "EV output", + "totaltime" : 5.3765E-03, + "mintime" : 2.7502E-06, + "maxtime" : 1.8920E-05, + "ncalls" : 720, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 5.1294E-03, + "mintime" : 2.4401E-06, + "maxtime" : 1.8570E-05, + "ncalls" : 720 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 6.4867E-03, + "mintime" : 5.3240E-04, + "maxtime" : 5.6536E-04, + "ncalls" : 12 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 2.58115, + "mintime" : 0.16761, + "maxtime" : 0.43440, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 2.35856, + "mintime" : 0.14925, + "maxtime" : 0.41956, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 7.5605E-03, + "mintime" : 5.8522E-04, + "maxtime" : 7.7037E-04, + "ncalls" : 12 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.15351, + "mintime" : 1.3287E-04, + "maxtime" : 3.0111E-02, + "ncalls" : 720 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 1.2799E-03, + "mintime" : 8.1118E-07, + "maxtime" : 4.4196E-06, + "ncalls" : 720 + }, + { + "timername" : "IO (read)", + "totaltime" : 7.1134E-04, + "mintime" : 6.8964E-07, + "maxtime" : 2.2501E-06, + "ncalls" : 720 + }, + { + "timername" : "abcof", + "totaltime" : 0.51623, + "mintime" : 3.9282E-04, + "maxtime" : 3.4422E-02, + "ncalls" : 720, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.13659, + "mintime" : 2.7340E-05, + "maxtime" : 2.9972E-02, + "ncalls" : 1440 + }, + { + "timername" : "fill work array", + "totaltime" : 3.1683E-03, + "mintime" : 3.0100E-06, + "maxtime" : 6.5598E-06, + "ncalls" : 720 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.13018, + "mintime" : 9.2743E-05, + "maxtime" : 2.6081E-02, + "ncalls" : 720 + }, + { + "timername" : "gemm", + "totaltime" : 0.23728, + "mintime" : 2.0366E-04, + "maxtime" : 3.4163E-02, + "ncalls" : 720 + }, + { + "timername" : "local orbitals", + "totaltime" : 1.4096E-04, + "mintime" : 1.5972E-07, + "maxtime" : 8.4005E-07, + "ncalls" : 720 + }, + { + "timername" : "invsym atoms", + "totaltime" : 3.1369E-03, + "mintime" : 3.1400E-06, + "maxtime" : 9.8301E-06, + "ncalls" : 720 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 2.3394E-03, + "mintime" : 3.0012E-06, + "maxtime" : 6.8499E-06, + "ncalls" : 720 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 1.8138E-03, + "mintime" : 2.3702E-06, + "maxtime" : 5.4501E-06, + "ncalls" : 720 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 6.2040E-02, + "mintime" : 7.7322E-05, + "maxtime" : 1.7414E-04, + "ncalls" : 720 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 3.9805E-04, + "mintime" : 3.7998E-07, + "maxtime" : 2.0899E-06, + "ncalls" : 720 + }, + { + "timername" : "pwden", + "totaltime" : 1.58538, + "mintime" : 9.6712E-04, + "maxtime" : 0.12737, + "ncalls" : 720 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.3427E-02, + "mintime" : 1.1121E-03, + "maxtime" : 1.1300E-03, + "ncalls" : 12 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 2.0351E-02, + "mintime" : 3.6596E-04, + "maxtime" : 1.3698E-03, + "ncalls" : 24 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.20120, + "mintime" : 1.0379E-02, + "maxtime" : 5.5857E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.15420, + "mintime" : 8.7190E-03, + "maxtime" : 5.0876E-02, + "ncalls" : 12 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 1.9880E-03, + "mintime" : 1.5363E-04, + "maxtime" : 2.2931E-04, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 8.3072E-05, + "mintime" : 6.5002E-06, + "maxtime" : 9.5502E-06, + "ncalls" : 12 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.47584, + "mintime" : 1.0060E-02, + "maxtime" : 7.5996E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 6.9391E-02, + "mintime" : 2.5139E-03, + "maxtime" : 3.4221E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.5991E-05, + "mintime" : 2.9989E-07, + "maxtime" : 1.1351E-05, + "ncalls" : 12 + }, + { + "timername" : "metric", + "totaltime" : 6.8419E-02, + "mintime" : 2.4569E-03, + "maxtime" : 3.4123E-02, + "ncalls" : 12 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.28987, + "mintime" : 1.4170E-05, + "maxtime" : 6.5444E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.28954, + "mintime" : 2.8272E-03, + "maxtime" : 6.5404E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 2.8568E-03, + "mintime" : 2.7986E-07, + "maxtime" : 1.2381E-04, + "ncalls" : 66 + }, + { + "timername" : "metric", + "totaltime" : 0.28310, + "mintime" : 2.0610E-03, + "maxtime" : 3.6255E-02, + "ncalls" : 66 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.5877E-03, + "mintime" : 2.3004E-07, + "maxtime" : 6.6252E-05, + "ncalls" : 66 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.11655, + "mintime" : 6.4580E-03, + "maxtime" : 3.7654E-02, + "ncalls" : 12, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 5.6792E-06, + "mintime" : 3.1991E-07, + "maxtime" : 7.3994E-07, + "ncalls" : 12 + }, + { + "timername" : "Density output", + "totaltime" : 0.11644, + "mintime" : 6.4503E-03, + "maxtime" : 3.7645E-02, + "ncalls" : 12 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/out.error b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/out.error new file mode 100644 index 000000000..815386eda --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/out.error @@ -0,0 +1,11 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.153 0.034 GB/ 217564 kB diff --git a/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/out.xml b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/out.xml new file mode 100644 index 000000000..8e1395dc7 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/out.xml @@ -0,0 +1,1298 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.437500 0.437500 0.437500 + 0.312500 0.437500 0.437500 + 0.187500 0.437500 0.437500 + 0.062500 0.437500 0.437500 + 0.062500 0.500000 0.500000 + 0.187500 0.562500 0.562500 + 0.312500 0.562500 0.562500 + 0.437500 0.437500 0.562500 + 0.312500 0.312500 0.437500 + 0.187500 0.312500 0.437500 + 0.125000 0.375000 0.437500 + 0.125000 0.437500 0.500000 + 0.187500 0.500000 0.625000 + 0.312500 0.437500 0.687500 + 0.312500 0.437500 0.562500 + 0.250000 0.250000 0.437500 + 0.250000 0.375000 0.437500 + 0.250000 0.437500 0.500000 + 0.250000 0.437500 0.625000 + 0.250000 0.500000 0.687500 + 0.187500 0.437500 0.562500 + 0.375000 0.375000 0.437500 + 0.375000 0.437500 0.500000 + 0.375000 0.437500 0.625000 + 0.250000 0.562500 0.625000 + 0.125000 0.500000 0.562500 + 0.437500 0.500000 0.500000 + 0.375000 0.500000 0.562500 + 0.250000 0.500000 0.562500 + 0.375000 0.375000 0.562500 + 0.250000 0.375000 0.562500 + 0.312500 0.312500 0.562500 + 0.312500 0.312500 0.312500 + 0.187500 0.312500 0.312500 + 0.062500 0.312500 0.312500 + 0.062500 0.375000 0.375000 + 0.187500 0.500000 0.500000 + 0.375000 0.375000 0.687500 + 0.187500 0.187500 0.312500 + 0.125000 0.250000 0.312500 + 0.125000 0.312500 0.375000 + 0.187500 0.375000 0.500000 + 0.312500 0.500000 0.625000 + 0.250000 0.250000 0.312500 + 0.250000 0.312500 0.375000 + 0.250000 0.312500 0.500000 + 0.312500 0.375000 0.625000 + 0.312500 0.375000 0.375000 + 0.312500 0.375000 0.500000 + 0.312500 0.500000 0.500000 + 0.187500 0.187500 0.187500 + 0.062500 0.187500 0.187500 + 0.062500 0.250000 0.250000 + 0.187500 0.375000 0.375000 + 0.125000 0.125000 0.187500 + 0.125000 0.187500 0.250000 + 0.187500 0.250000 0.375000 + 0.187500 0.250000 0.250000 + 0.062500 0.062500 0.062500 + 0.062500 0.125000 0.125000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/shell.out b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/shell.out new file mode 100644 index 000000000..bcf833136 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6e5b623c6b1be262eb7ff02397c81061/shell.out @@ -0,0 +1,70 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 8 x 8 + Number of k points: 60 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 8.1552565488158795 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.7037463528480137 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.86638738936316584 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.50287877288493998 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.20830868610686451 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.8609242615272723E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2985054994750642E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.3122617142601004E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.3676624607855644E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.7620296244849932E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 3.2952576199372570E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 9.8595454773934704E-006 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/aiida_fleur/common/workchain/__init__.py b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/_scheduler-stderr.txt similarity index 100% rename from aiida_fleur/common/workchain/__init__.py rename to tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/_scheduler-stderr.txt diff --git a/aiida_fleur/common/workchain/base/__init__.py b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/_scheduler-stdout.txt similarity index 100% rename from aiida_fleur/common/workchain/base/__init__.py rename to tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/band.gnu b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/band.gnu new file mode 100644 index 000000000..8c8eef7f8 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/band.gnu @@ -0,0 +1,25 @@ +set terminal postscript enhanced color "Times-Roman" 20 +set xlabel "" +set ylabel "E - E_F (eV)" +set nokey +set title "alpha Si" +set arrow from 0.00000, -9.0 to 0.00000, 5.0 nohead +set arrow from 0.60797, -9.0 to 0.60797, 5.0 nohead +set arrow from 0.82292, -9.0 to 0.82292, 5.0 nohead +set arrow from 1.19522, -9.0 to 1.19522, 5.0 nohead +set arrow from 1.84007, -9.0 to 1.84007, 5.0 nohead +set arrow from 2.36659, -9.0 to 2.36659, 5.0 nohead +set arrow from 2.79649, -9.0 to 2.79649, 5.0 nohead +set arrow from 3.10047, -9.0 to 3.10047, 5.0 nohead +set arrow from 0.00000, 0.0 to 3.10047, 0.0 nohead lt 3 +set xtics ("G" 0.00000, \ + "X" 0.60797, \ + "U" 0.82292, \ + "K" 1.19522, \ + "G" 1.84007, \ + "L" 2.36659, \ + "W" 2.79649, \ + "X" 3.10047 ) +set ytics -8,2,4 +plot [0: 3.10048] [-9:5] \ +"bands.1" using 1:($2+0.00) w p pt 7 ps 0.5 diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/banddos.hdf b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/banddos.hdf new file mode 100644 index 000000000..8f8194613 Binary files /dev/null and b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/banddos.hdf differ diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/bands.1 b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/bands.1 new file mode 100644 index 000000000..55d3415c2 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/bands.1 @@ -0,0 +1,1386 @@ + 0.000000000 -11.818104609 + 0.013817481 -11.815883153 + 0.027634962 -11.809219418 + 0.041452443 -11.798115304 + 0.055269924 -11.782573981 + 0.069087405 -11.762599899 + 0.082904886 -11.738198801 + 0.096722367 -11.709377517 + 0.110539848 -11.676144924 + 0.124357328 -11.638513574 + 0.138174809 -11.596488686 + 0.151992290 -11.550085518 + 0.165809771 -11.499317995 + 0.179627252 -11.444201510 + 0.193444733 -11.384752966 + 0.207262214 -11.320996428 + 0.221079695 -11.252941124 + 0.234897176 -11.180615149 + 0.248714657 -11.104039795 + 0.262532138 -11.023241265 + 0.276349619 -10.938246599 + 0.290167100 -10.849084747 + 0.303984581 -10.755786644 + 0.317802062 -10.658385290 + 0.331619543 -10.556915838 + 0.345437024 -10.451415678 + 0.359254504 -10.341922433 + 0.373071985 -10.228487216 + 0.386889466 -10.111143275 + 0.400706947 -9.989942566 + 0.414524428 -9.864935178 + 0.428341909 -9.736174062 + 0.442159390 -9.603715144 + 0.455976871 -9.467617444 + 0.469794352 -9.327943182 + 0.483611833 -9.184757898 + 0.497429314 -9.038130556 + 0.511246795 -8.888133650 + 0.525064276 -8.734843298 + 0.538881757 -8.578339327 + 0.552699238 -8.418701413 + 0.566516719 -8.256036401 + 0.580334200 -8.090409256 + 0.594151681 -7.921926123 + 0.607969161 -7.750686727 + 0.622299132 -7.751738147 + 0.636629103 -7.754941074 + 0.650959073 -7.760450287 + 0.665289044 -7.768507710 + 0.679619014 -7.779453969 + 0.693948985 -7.793718956 + 0.708278955 -7.811814611 + 0.722608926 -7.834320529 + 0.736938896 -7.861864274 + 0.751268867 -7.895093962 + 0.765598838 -7.934643217 + 0.779928808 -7.981089792 + 0.794258779 -8.034911076 + 0.808588749 -8.096441477 + 0.822918720 -8.165865091 + 1.195222276 -8.165865091 + 1.208942461 -8.239639441 + 1.222662645 -8.320349062 + 1.236382830 -8.407680938 + 1.250103014 -8.501097866 + 1.263823199 -8.599994979 + 1.277543384 -8.703671876 + 1.291263568 -8.811401980 + 1.304983753 -8.922472570 + 1.318703937 -9.036152158 + 1.332424122 -9.151751194 + 1.346144306 -9.268622339 + 1.359864491 -9.386167025 + 1.373584676 -9.503838200 + 1.387304860 -9.621140288 + 1.401025045 -9.737627285 + 1.414745229 -9.852899693 + 1.428465414 -9.966600841 + 1.442185599 -10.078418353 + 1.455905783 -10.188056869 + 1.469625968 -10.295273453 + 1.483346152 -10.399843080 + 1.497066337 -10.501566702 + 1.510786521 -10.600267063 + 1.524506706 -10.695786169 + 1.538226891 -10.787983047 + 1.551947075 -10.876731784 + 1.565667260 -10.961919795 + 1.579387444 -11.043446327 + 1.593107629 -11.121221142 + 1.606827813 -11.195163377 + 1.620547998 -11.265200546 + 1.634268183 -11.331257966 + 1.647988367 -11.393297670 + 1.661708552 -11.451256997 + 1.675428736 -11.505089399 + 1.689148921 -11.554753168 + 1.702869106 -11.600211893 + 1.716589290 -11.641430632 + 1.730309475 -11.678385462 + 1.744029659 -11.711047306 + 1.757749844 -11.739397272 + 1.771470028 -11.763415786 + 1.785190213 -11.783087699 + 1.798910398 -11.798400586 + 1.812630582 -11.809345047 + 1.826350767 -11.815914386 + 1.840070951 -11.818104609 + 1.853926655 -11.815870928 + 1.867782359 -11.809171517 + 1.881638062 -11.798011290 + 1.895493766 -11.782398521 + 1.909349470 -11.762344973 + 1.923205173 -11.737865932 + 1.937060877 -11.708981110 + 1.950916580 -11.675716461 + 1.964772284 -11.638095320 + 1.978627988 -11.596153386 + 1.992483691 -11.549932647 + 2.006339395 -11.499475677 + 2.020195099 -11.444833762 + 2.034050802 -11.386070668 + 2.047906506 -11.323258072 + 2.061762210 -11.256479368 + 2.075617913 -11.185831814 + 2.089473617 -11.111429202 + 2.103329321 -11.033405185 + 2.117185024 -10.951918228 + 2.131040728 -10.867153916 + 2.144896432 -10.779336079 + 2.158752135 -10.688732447 + 2.172607839 -10.595666304 + 2.186463542 -10.500526334 + 2.200319246 -10.403800870 + 2.214174950 -10.306076877 + 2.228030653 -10.208084343 + 2.241886357 -10.110728168 + 2.255742061 -10.015145536 + 2.269597764 -9.922694893 + 2.283453468 -9.835088291 + 2.297309172 -9.754365236 + 2.311164875 -9.682897764 + 2.325020579 -9.623303831 + 2.338876283 -9.578248864 + 2.352731986 -9.550099777 + 2.366587690 -9.540513827 + 2.380455403 -9.538272135 + 2.394323117 -9.531542612 + 2.408190830 -9.520332476 + 2.422058544 -9.504664798 + 2.435926257 -9.484540554 + 2.449793971 -9.459964050 + 2.463661684 -9.430979753 + 2.477529397 -9.397594719 + 2.491397111 -9.359844305 + 2.505264824 -9.317751442 + 2.519132538 -9.271358619 + 2.533000251 -9.220707412 + 2.546867965 -9.165851914 + 2.560735678 -9.106847750 + 2.574603392 -9.043768821 + 2.588471105 -8.976674218 + 2.602338818 -8.905657610 + 2.616206532 -8.830817277 + 2.630074245 -8.752265897 + 2.643941959 -8.670152957 + 2.657809672 -8.584588593 + 2.671677386 -8.495763038 + 2.685545099 -8.403880388 + 2.699412813 -8.309165270 + 2.713280526 -8.211890514 + 2.727148239 -8.112371099 + 2.741015953 -8.010975607 + 2.754883666 -7.908133956 + 2.768751380 -7.804356321 + 2.782619093 -7.700233001 + 2.796486807 -7.596454703 + 2.810962263 -7.597402872 + 2.825437719 -7.600212719 + 2.839913175 -7.604804911 + 2.854388632 -7.611047985 + 2.868864088 -7.618766710 + 2.883339544 -7.627749865 + 2.897815000 -7.637758955 + 2.912290456 -7.648534097 + 2.926765913 -7.659828566 + 2.941241369 -7.671345009 + 2.955716825 -7.682833469 + 2.970192281 -7.694042300 + 2.984667738 -7.704735598 + 2.999143194 -7.714696778 + 3.013618650 -7.723706876 + 3.028094106 -7.731644047 + 3.042569562 -7.738338017 + 3.057045019 -7.743656887 + 3.071520475 -7.747532113 + 3.085995931 -7.749889249 + 3.100471387 -7.750686727 + 0.000000000 0.000000000 + 0.013817481 -0.016308505 + 0.027634962 -0.064210139 + 0.041452443 -0.140921840 + 0.055269924 -0.242596535 + 0.069087405 -0.365073397 + 0.082904886 -0.504425070 + 0.096722367 -0.657239565 + 0.110539848 -0.820699100 + 0.124357328 -0.992550558 + 0.138174809 -1.171001796 + 0.151992290 -1.354713594 + 0.165809771 -1.542498653 + 0.179627252 -1.733549719 + 0.193444733 -1.927194296 + 0.207262214 -2.122920590 + 0.221079695 -2.320259925 + 0.234897176 -2.518908157 + 0.248714657 -2.718534812 + 0.262532138 -2.918926555 + 0.276349619 -3.119880515 + 0.290167100 -3.321219623 + 0.303984581 -3.522785539 + 0.317802062 -3.724433155 + 0.331619543 -3.926026354 + 0.345437024 -4.127434782 + 0.359254504 -4.328531339 + 0.373071985 -4.529190841 + 0.386889466 -4.729288036 + 0.400706947 -4.928697471 + 0.414524428 -5.127292847 + 0.428341909 -5.324946871 + 0.442159390 -5.521531318 + 0.455976871 -5.716917249 + 0.469794352 -5.910975352 + 0.483611833 -6.103576346 + 0.497429314 -6.294591432 + 0.511246795 -6.483892764 + 0.525064276 -6.671353901 + 0.538881757 -6.856850252 + 0.552699238 -7.040258606 + 0.566516719 -7.221464569 + 0.580334200 -7.400343563 + 0.594151681 -7.576785296 + 0.607969161 -7.750686727 + 0.622299132 -7.748083163 + 0.636629103 -7.740294009 + 0.650959073 -7.727316969 + 0.665289044 -7.709188894 + 0.679619014 -7.685840561 + 0.693948985 -7.657309622 + 0.708278955 -7.623601260 + 0.722608926 -7.584720694 + 0.736938896 -7.540673985 + 0.751268867 -7.491468046 + 0.765598838 -7.437110661 + 0.779928808 -7.377610514 + 0.794258779 -7.312977207 + 0.808588749 -7.243221296 + 0.822918720 -7.168354325 + 1.195222276 -7.168354325 + 1.208942461 -7.091879793 + 1.222662645 -7.010751773 + 1.236382830 -6.924983160 + 1.250103014 -6.834579441 + 1.263823199 -6.739557010 + 1.277543384 -6.639933963 + 1.291263568 -6.535715568 + 1.304983753 -6.426932733 + 1.318703937 -6.313601808 + 1.332424122 -6.195744322 + 1.346144306 -6.073383471 + 1.359864491 -5.946544284 + 1.373584676 -5.815253812 + 1.387304860 -5.679541358 + 1.401025045 -5.539438745 + 1.414745229 -5.394980634 + 1.428465414 -5.246204896 + 1.442185599 -5.093167482 + 1.455905783 -4.935885644 + 1.469625968 -4.774424115 + 1.483346152 -4.608839119 + 1.497066337 -4.439193470 + 1.510786521 -4.265557736 + 1.524506706 -4.088011691 + 1.538226891 -3.906646109 + 1.551947075 -3.721565008 + 1.565667260 -3.532888501 + 1.579387444 -3.340756402 + 1.593107629 -3.145332887 + 1.606827813 -2.946812534 + 1.620547998 -2.745428244 + 1.634268183 -2.541350486 + 1.647988367 -2.335142272 + 1.661708552 -2.127123328 + 1.675428736 -1.917828985 + 1.689148921 -1.707929124 + 1.702869106 -1.498320928 + 1.716589290 -1.290111153 + 1.730309475 -1.084921461 + 1.744029659 -0.884685191 + 1.757749844 -0.692201281 + 1.771470028 -0.511221107 + 1.785190213 -0.346788247 + 1.798910398 -0.205468709 + 1.812630582 -0.095225723 + 1.826350767 -0.024471805 + 1.840070951 0.000000000 + 1.853926655 -0.027827981 + 1.867782359 -0.108234394 + 1.881638062 -0.233433663 + 1.895493766 -0.393924261 + 1.909349470 -0.580854850 + 1.923205173 -0.787012991 + 1.937060877 -1.006944772 + 1.950916580 -1.236639795 + 1.964772284 -1.472953500 + 1.978627988 -1.713715206 + 1.992483691 -1.957268906 + 2.006339395 -2.202242969 + 2.020195099 -2.447593700 + 2.034050802 -2.692509474 + 2.047906506 -2.936296803 + 2.061762210 -3.178366756 + 2.075617913 -3.418205746 + 2.089473617 -3.655353165 + 2.103329321 -3.889383495 + 2.117185024 -4.119896040 + 2.131040728 -4.346481225 + 2.144896432 -4.568739315 + 2.158752135 -4.786244624 + 2.172607839 -4.998536587 + 2.186463542 -5.205102597 + 2.200319246 -5.405358017 + 2.214174950 -5.598620546 + 2.228030653 -5.784080421 + 2.241886357 -5.960763221 + 2.255742061 -6.127492347 + 2.269597764 -6.282814034 + 2.283453468 -6.424996068 + 2.297309172 -6.551959391 + 2.311164875 -6.661300979 + 2.325020579 -6.750378002 + 2.338876283 -6.816515861 + 2.352731986 -6.857335419 + 2.366587690 -6.871138439 + 2.380455403 -6.870011451 + 2.394323117 -6.866648449 + 2.408190830 -6.861094828 + 2.422058544 -6.853467217 + 2.435926257 -6.843891445 + 2.449793971 -6.832537028 + 2.463661684 -6.819663795 + 2.477529397 -6.805550821 + 2.491397111 -6.790556333 + 2.505264824 -6.775114463 + 2.519132538 -6.759746133 + 2.533000251 -6.745070304 + 2.546867965 -6.731814687 + 2.560735678 -6.720826798 + 2.574603392 -6.713062435 + 2.588471105 -6.709595377 + 2.602338818 -6.711579083 + 2.616206532 -6.720200849 + 2.630074245 -6.736607509 + 2.643941959 -6.761810504 + 2.657809672 -6.796570650 + 2.671677386 -6.841305807 + 2.685545099 -6.896055149 + 2.699412813 -6.960421372 + 2.713280526 -7.033661013 + 2.727148239 -7.114760693 + 2.741015953 -7.202545860 + 2.754883666 -7.295781761 + 2.768751380 -7.393254498 + 2.782619093 -7.493824348 + 2.796486807 -7.596454703 + 2.810962263 -7.597402872 + 2.825437719 -7.600212719 + 2.839913175 -7.604804911 + 2.854388632 -7.611047985 + 2.868864088 -7.618766710 + 2.883339544 -7.627749865 + 2.897815000 -7.637758955 + 2.912290456 -7.648534097 + 2.926765913 -7.659828566 + 2.941241369 -7.671345009 + 2.955716825 -7.682833469 + 2.970192281 -7.694042300 + 2.984667738 -7.704735598 + 2.999143194 -7.714696778 + 3.013618650 -7.723706876 + 3.028094106 -7.731644047 + 3.042569562 -7.738338017 + 3.057045019 -7.743656887 + 3.071520475 -7.747532113 + 3.085995931 -7.749889249 + 3.100471387 -7.750686727 + 0.000000000 0.000000000 + 0.013817481 -0.009601502 + 0.027634962 -0.037838620 + 0.041452443 -0.083142129 + 0.055269924 -0.143272974 + 0.069087405 -0.215707244 + 0.082904886 -0.297950108 + 0.096722367 -0.387677402 + 0.110539848 -0.483035603 + 0.124357328 -0.582391578 + 0.138174809 -0.684246204 + 0.151992290 -0.787568538 + 0.165809771 -0.891462404 + 0.179627252 -0.995198677 + 0.193444733 -1.098181820 + 0.207262214 -1.200009804 + 0.221079695 -1.300102687 + 0.234897176 -1.398263483 + 0.248714657 -1.494107417 + 0.262532138 -1.587447283 + 0.276349619 -1.678080485 + 0.290167100 -1.765833668 + 0.303984581 -1.850557599 + 0.317802062 -1.932123095 + 0.331619543 -2.010417767 + 0.345437024 -2.085343392 + 0.359254504 -2.156813612 + 0.373071985 -2.224767033 + 0.386889466 -2.289108078 + 0.400706947 -2.349791812 + 0.414524428 -2.406765768 + 0.428341909 -2.459983445 + 0.442159390 -2.509403633 + 0.455976871 -2.554989853 + 0.469794352 -2.596709889 + 0.483611833 -2.634535391 + 0.497429314 -2.668441542 + 0.511246795 -2.698406778 + 0.525064276 -2.724412558 + 0.538881757 -2.746443164 + 0.552699238 -2.764484153 + 0.566516719 -2.778554083 + 0.580334200 -2.788590556 + 0.594151681 -2.794614498 + 0.607969161 -2.796625625 + 0.622299132 -2.812788523 + 0.636629103 -2.859867868 + 0.650959073 -2.933862656 + 0.665289044 -3.029308173 + 0.679619014 -3.140323246 + 0.693948985 -3.261332010 + 0.708278955 -3.387428598 + 0.722608926 -3.514444042 + 0.736938896 -3.638894279 + 0.751268867 -3.757884422 + 0.765598838 -3.869019336 + 0.779928808 -3.970337597 + 0.794258779 -4.060269807 + 0.808588749 -4.137614505 + 0.822918720 -4.201523900 + 1.195222276 -4.201523900 + 1.208942461 -4.249642091 + 1.222662645 -4.284750191 + 1.236382830 -4.306959561 + 1.250103014 -4.316479134 + 1.263823199 -4.313715922 + 1.277543384 -4.299163191 + 1.291263568 -4.273389066 + 1.304983753 -4.237031412 + 1.318703937 -4.190717562 + 1.332424122 -4.135069911 + 1.346144306 -4.070688656 + 1.359864491 -3.998143560 + 1.373584676 -3.917970008 + 1.387304860 -3.830668237 + 1.401025045 -3.736704781 + 1.414745229 -3.636515391 + 1.428465414 -3.530508857 + 1.442185599 -3.419079867 + 1.455905783 -3.302577574 + 1.469625968 -3.181368856 + 1.483346152 -3.055798394 + 1.497066337 -2.926208610 + 1.510786521 -2.792942881 + 1.524506706 -2.656350385 + 1.538226891 -2.516791094 + 1.551947075 -2.374640972 + 1.565667260 -2.230297484 + 1.579387444 -2.084185518 + 1.593107629 -1.936763817 + 1.606827813 -1.788532046 + 1.620547998 -1.640038601 + 1.634268183 -1.491811782 + 1.647988367 -1.344683137 + 1.661708552 -1.199322023 + 1.675428736 -1.056567645 + 1.689148921 -0.917352975 + 1.702869106 -0.782746520 + 1.716589290 -0.653900663 + 1.730309475 -0.532162797 + 1.744029659 -0.418851522 + 1.757749844 -0.315732482 + 1.771470028 -0.224371882 + 1.785190213 -0.146511120 + 1.798910398 -0.083766211 + 1.812630582 -0.037682308 + 1.826350767 -0.009491040 + 1.840070951 0.000000000 + 1.853926655 -0.003884751 + 1.867782359 -0.015405850 + 1.881638062 -0.034179341 + 1.895493766 -0.059612956 + 1.909349470 -0.090965323 + 1.923205173 -0.127371183 + 1.937060877 -0.168057376 + 1.950916580 -0.212193457 + 1.964772284 -0.258891384 + 1.978627988 -0.307477708 + 1.992483691 -0.357349488 + 2.006339395 -0.407857679 + 2.020195099 -0.458543118 + 2.034050802 -0.508982677 + 2.047906506 -0.558811265 + 2.061762210 -0.607717755 + 2.075617913 -0.655438069 + 2.089473617 -0.701748824 + 2.103329321 -0.746461640 + 2.117185024 -0.789485116 + 2.131040728 -0.830553934 + 2.144896432 -0.869622840 + 2.158752135 -0.906599684 + 2.172607839 -0.941408197 + 2.186463542 -0.973985603 + 2.200319246 -1.004280557 + 2.214174950 -1.032251373 + 2.228030653 -1.057864491 + 2.241886357 -1.081093149 + 2.255742061 -1.101982469 + 2.269597764 -1.120382101 + 2.283453468 -1.136351042 + 2.297309172 -1.149875867 + 2.311164875 -1.160949498 + 2.325020579 -1.169566816 + 2.338876283 -1.175735013 + 2.352731986 -1.179430467 + 2.366587690 -1.180662425 + 2.380455403 -1.202572473 + 2.394323117 -1.265967067 + 2.408190830 -1.364794045 + 2.422058544 -1.491530304 + 2.435926257 -1.638720158 + 2.449793971 -1.800050088 + 2.463661684 -1.970529882 + 2.477529397 -2.146171238 + 2.491397111 -2.323937148 + 2.505264824 -2.501344508 + 2.519132538 -2.676354730 + 2.533000251 -2.847184500 + 2.546867965 -3.012227924 + 2.560735678 -3.169947077 + 2.574603392 -3.318845312 + 2.588471105 -3.457424407 + 2.602338818 -3.584201343 + 2.616206532 -3.697727134 + 2.630074245 -3.796650023 + 2.643941959 -3.879813696 + 2.657809672 -3.946310700 + 2.671677386 -3.995630336 + 2.685545099 -4.027722206 + 2.699412813 -4.042918632 + 2.713280526 -4.041962381 + 2.727148239 -4.025881152 + 2.741015953 -3.995885121 + 2.754883666 -3.953251676 + 2.768751380 -3.899299675 + 2.782619093 -3.835253791 + 2.796486807 -3.762259755 + 2.810962263 -3.757954696 + 2.825437719 -3.745053303 + 2.839913175 -3.723734486 + 2.854388632 -3.694271754 + 2.868864088 -3.657045939 + 2.883339544 -3.612544492 + 2.897815000 -3.561362303 + 2.912290456 -3.504202992 + 2.926765913 -3.441896354 + 2.941241369 -3.375386857 + 2.955716825 -3.305770380 + 2.970192281 -3.234301160 + 2.984667738 -3.162412843 + 2.999143194 -3.091734213 + 3.013618650 -3.024090486 + 3.028094106 -2.961501795 + 3.042569562 -2.906107870 + 3.057045019 -2.860078818 + 3.071520475 -2.825449796 + 3.085995931 -2.803915407 + 3.100471387 -2.796625625 + 0.000000000 0.000000000 + 0.013817481 -0.009601502 + 0.027634962 -0.037838620 + 0.041452443 -0.083142129 + 0.055269924 -0.143272974 + 0.069087405 -0.215707244 + 0.082904886 -0.297950108 + 0.096722367 -0.387677402 + 0.110539848 -0.483035603 + 0.124357328 -0.582391578 + 0.138174809 -0.684246204 + 0.151992290 -0.787568538 + 0.165809771 -0.891462404 + 0.179627252 -0.995198677 + 0.193444733 -1.098181820 + 0.207262214 -1.200009804 + 0.221079695 -1.300102687 + 0.234897176 -1.398263483 + 0.248714657 -1.494107417 + 0.262532138 -1.587447283 + 0.276349619 -1.678080485 + 0.290167100 -1.765833668 + 0.303984581 -1.850557599 + 0.317802062 -1.932123095 + 0.331619543 -2.010417767 + 0.345437024 -2.085343392 + 0.359254504 -2.156813612 + 0.373071985 -2.224767033 + 0.386889466 -2.289108078 + 0.400706947 -2.349791812 + 0.414524428 -2.406765768 + 0.428341909 -2.459983445 + 0.442159390 -2.509403633 + 0.455976871 -2.554989853 + 0.469794352 -2.596709889 + 0.483611833 -2.634535391 + 0.497429314 -2.668441542 + 0.511246795 -2.698406778 + 0.525064276 -2.724412558 + 0.538881757 -2.746443164 + 0.552699238 -2.764484153 + 0.566516719 -2.778554083 + 0.580334200 -2.788590556 + 0.594151681 -2.794614498 + 0.607969161 -2.796625625 + 0.622299132 -2.794710818 + 0.636629103 -2.788969154 + 0.650959073 -2.779408922 + 0.665289044 -2.766044083 + 0.679619014 -2.748894059 + 0.693948985 -2.727984376 + 0.708278955 -2.703346517 + 0.722608926 -2.675018248 + 0.736938896 -2.643043906 + 0.751268867 -2.607474734 + 0.765598838 -2.568369266 + 0.779928808 -2.525793764 + 0.794258779 -2.479822711 + 0.808588749 -2.430539357 + 0.822918720 -2.378036316 + 1.195222276 -2.378036316 + 1.208942461 -2.324805145 + 1.222662645 -2.268799108 + 1.236382830 -2.210200477 + 1.250103014 -2.149071858 + 1.263823199 -2.085545907 + 1.277543384 -2.019759953 + 1.291263568 -1.951861839 + 1.304983753 -1.882034770 + 1.318703937 -1.810451267 + 1.332424122 -1.737306085 + 1.346144306 -1.662808590 + 1.359864491 -1.587183050 + 1.373584676 -1.510668734 + 1.387304860 -1.433519736 + 1.401025045 -1.356004466 + 1.414745229 -1.278404727 + 1.428465414 -1.201014311 + 1.442185599 -1.124141355 + 1.455905783 -1.048087966 + 1.469625968 -0.973174401 + 1.483346152 -0.899716469 + 1.497066337 -0.828025783 + 1.510786521 -0.758404710 + 1.524506706 -0.691140927 + 1.538226891 -0.626501804 + 1.551947075 -0.564728870 + 1.565667260 -0.506032670 + 1.579387444 -0.450588325 + 1.593107629 -0.398532101 + 1.606827813 -0.349959243 + 1.620547998 -0.304923248 + 1.634268183 -0.263307297 + 1.647988367 -0.225353594 + 1.661708552 -0.190861312 + 1.675428736 -0.159738862 + 1.689148921 -0.131869897 + 1.702869106 -0.107119393 + 1.716589290 -0.085280730 + 1.730309475 -0.066434477 + 1.744029659 -0.050138798 + 1.757749844 -0.036369119 + 1.771470028 -0.024975967 + 1.785190213 -0.015835375 + 1.798910398 -0.008841260 + 1.812630582 -0.003908253 + 1.826350767 -0.000973864 + 1.840070951 0.000000000 + 1.853926655 -0.003884751 + 1.867782359 -0.015405850 + 1.881638062 -0.034179341 + 1.895493766 -0.059612956 + 1.909349470 -0.090965323 + 1.923205173 -0.127371183 + 1.937060877 -0.168057376 + 1.950916580 -0.212193457 + 1.964772284 -0.258891384 + 1.978627988 -0.307477708 + 1.992483691 -0.357349488 + 2.006339395 -0.407857679 + 2.020195099 -0.458543118 + 2.034050802 -0.508982677 + 2.047906506 -0.558811265 + 2.061762210 -0.607717755 + 2.075617913 -0.655438069 + 2.089473617 -0.701748824 + 2.103329321 -0.746461640 + 2.117185024 -0.789485116 + 2.131040728 -0.830553934 + 2.144896432 -0.869622840 + 2.158752135 -0.906599684 + 2.172607839 -0.941408197 + 2.186463542 -0.973985603 + 2.200319246 -1.004280557 + 2.214174950 -1.032251373 + 2.228030653 -1.057864491 + 2.241886357 -1.081093149 + 2.255742061 -1.101982469 + 2.269597764 -1.120382101 + 2.283453468 -1.136351042 + 2.297309172 -1.149875867 + 2.311164875 -1.160949498 + 2.325020579 -1.169566816 + 2.338876283 -1.175735013 + 2.352731986 -1.179430467 + 2.366587690 -1.180662425 + 2.380455403 -1.184816859 + 2.394323117 -1.197247602 + 2.408190830 -1.217968758 + 2.422058544 -1.247005028 + 2.435926257 -1.284265161 + 2.449793971 -1.329662894 + 2.463661684 -1.383062620 + 2.477529397 -1.444264821 + 2.491397111 -1.513032172 + 2.505264824 -1.588951457 + 2.519132538 -1.671626180 + 2.533000251 -1.760555722 + 2.546867965 -1.855174631 + 2.560735678 -1.954879722 + 2.574603392 -2.058984379 + 2.588471105 -2.166808410 + 2.602338818 -2.277654582 + 2.616206532 -2.390816853 + 2.630074245 -2.505592879 + 2.643941959 -2.621292719 + 2.657809672 -2.737228730 + 2.671677386 -2.852734531 + 2.685545099 -2.967184849 + 2.699412813 -3.079858360 + 2.713280526 -3.190133611 + 2.727148239 -3.297347014 + 2.741015953 -3.400816158 + 2.754883666 -3.499827477 + 2.768751380 -3.593626589 + 2.782619093 -3.681399767 + 2.796486807 -3.762259755 + 2.810962263 -3.757954696 + 2.825437719 -3.745053303 + 2.839913175 -3.723734486 + 2.854388632 -3.694271754 + 2.868864088 -3.657045939 + 2.883339544 -3.612544492 + 2.897815000 -3.561362303 + 2.912290456 -3.504202992 + 2.926765913 -3.441896354 + 2.941241369 -3.375386857 + 2.955716825 -3.305770380 + 2.970192281 -3.234301160 + 2.984667738 -3.162412843 + 2.999143194 -3.091734213 + 3.013618650 -3.024090486 + 3.028094106 -2.961501795 + 3.042569562 -2.906107870 + 3.057045019 -2.860078818 + 3.071520475 -2.825449796 + 3.085995931 -2.803915407 + 3.100471387 -2.796625625 + 0.000000000 2.554564091 + 0.013817481 2.549026597 + 0.027634962 2.532555339 + 0.041452443 2.505562008 + 0.055269924 2.468695141 + 0.069087405 2.422791014 + 0.082904886 2.368817122 + 0.096722367 2.307958470 + 0.110539848 2.240989839 + 0.124357328 2.169083816 + 0.138174809 2.093316594 + 0.151992290 2.014600408 + 0.165809771 1.933808115 + 0.179627252 1.851734753 + 0.193444733 1.769097987 + 0.207262214 1.686419791 + 0.221079695 1.604517939 + 0.234897176 1.523666998 + 0.248714657 1.444552340 + 0.262532138 1.367468515 + 0.276349619 1.292778176 + 0.290167100 1.220805470 + 0.303984581 1.151840935 + 0.317802062 1.086145858 + 0.331619543 1.023956119 + 0.345437024 0.965485571 + 0.359254504 0.911006757 + 0.373071985 0.860530043 + 0.386889466 0.814317649 + 0.400706947 0.772512908 + 0.414524428 0.735256789 + 0.428341909 0.702681064 + 0.442159390 0.674909576 + 0.455976871 0.652059326 + 0.469794352 0.634241414 + 0.483611833 0.621561842 + 0.497429314 0.614122197 + 0.511246795 0.612020218 + 0.525064276 0.615350258 + 0.538881757 0.624203648 + 0.552699238 0.638669653 + 0.566516719 0.658570288 + 0.580334200 0.684512944 + 0.594151681 0.716318082 + 0.607969161 0.754061584 + 0.622299132 0.756279799 + 0.636629103 0.762966855 + 0.650959073 0.773965501 + 0.665289044 0.789324382 + 0.679619014 0.809057410 + 0.693948985 0.833128134 + 0.708278955 0.861498508 + 0.722608926 0.894128022 + 0.736938896 0.930968562 + 0.751268867 0.971963764 + 0.765598838 1.017048229 + 0.779928808 1.066146600 + 0.794258779 1.119172456 + 0.808588749 1.176027010 + 0.822918720 1.236597570 + 1.195222276 1.236597570 + 1.208942461 1.297968339 + 1.222662645 1.362921959 + 1.236382830 1.430454137 + 1.250103014 1.500837703 + 1.263823199 1.573930438 + 1.277543384 1.649371466 + 1.291263568 1.727093718 + 1.304983753 1.806737809 + 1.318703937 1.888009715 + 1.332424122 1.970555583 + 1.346144306 2.053973129 + 1.359864491 2.137805764 + 1.373584676 2.221536823 + 1.387304860 2.304584500 + 1.401025045 2.386298404 + 1.414745229 2.465959121 + 1.428465414 2.542782584 + 1.442185599 2.615916078 + 1.455905783 2.684521284 + 1.469625968 2.747713144 + 1.483346152 2.804666719 + 1.497066337 2.854655651 + 1.510786521 2.897110481 + 1.524506706 2.931672077 + 1.538226891 2.958229540 + 1.551947075 2.976933617 + 1.565667260 2.988181735 + 1.579387444 2.992577543 + 1.593107629 2.990873486 + 1.606827813 2.983907281 + 1.620547998 2.972541949 + 1.634268183 2.957752501 + 1.647988367 2.940024546 + 1.661708552 2.920193732 + 1.675428736 2.879229302 + 1.689148921 2.827442598 + 1.702869106 2.780140297 + 1.716589290 2.737370225 + 1.730309475 2.698922793 + 1.744029659 2.665103442 + 1.757749844 2.635785704 + 1.771470028 2.610973270 + 1.785190213 2.590668721 + 1.798910398 2.574874147 + 1.812630582 2.563591163 + 1.826350767 2.556820916 + 1.840070951 2.554564091 + 1.853926655 2.560238363 + 1.867782359 2.577087660 + 1.881638062 2.594692583 + 1.895493766 2.599685675 + 1.909349470 2.591587957 + 1.923205173 2.571915500 + 1.937060877 2.542739787 + 1.950916580 2.506415041 + 1.964772284 2.464700373 + 1.978627988 2.418969678 + 1.992483691 2.370248179 + 2.006339395 2.319371306 + 2.020195099 2.267444533 + 2.034050802 2.214884007 + 2.047906506 2.162223898 + 2.061762210 2.109918964 + 2.075617913 2.058357309 + 2.089473617 2.007870539 + 2.103329321 1.958742084 + 2.117185024 1.911181204 + 2.131040728 1.865457621 + 2.144896432 1.821717784 + 2.158752135 1.780112128 + 2.172607839 1.740768675 + 2.186463542 1.703801361 + 2.200319246 1.669291785 + 2.214174950 1.637323322 + 2.228030653 1.607961654 + 2.241886357 1.581261919 + 2.255742061 1.557253949 + 2.269597764 1.536079777 + 2.283453468 1.517608324 + 2.297309172 1.501940109 + 2.311164875 1.489095583 + 2.325020579 1.479090686 + 2.338876283 1.471937278 + 2.352731986 1.467571795 + 2.366587690 1.466138827 + 2.380455403 1.486692208 + 2.394323117 1.545723601 + 2.408190830 1.636326842 + 2.422058544 1.749416002 + 2.435926257 1.875891050 + 2.449793971 2.007819336 + 2.463661684 2.138807951 + 2.477529397 2.264771854 + 2.491397111 2.383566290 + 2.505264824 2.494891637 + 2.519132538 2.599508598 + 2.533000251 2.698837815 + 2.546867965 2.794379819 + 2.560735678 2.887542670 + 2.574603392 2.979738317 + 2.588471105 3.071919212 + 2.602338818 3.164873886 + 2.616206532 3.230525743 + 2.630074245 3.276238891 + 2.643941959 3.329386242 + 2.657809672 3.389758597 + 2.671677386 3.457164274 + 2.685545099 3.531154349 + 2.699412813 3.611524767 + 2.713280526 3.697853276 + 2.727148239 3.789632384 + 2.741015953 3.886146374 + 2.754883666 3.986280687 + 2.768751380 4.088019046 + 2.782619093 4.187358555 + 2.796486807 4.275380805 + 2.810962263 4.174618466 + 2.825437719 3.964468902 + 2.839913175 3.724664208 + 2.854388632 3.478238160 + 2.868864088 3.232550840 + 2.883339544 2.990742447 + 2.897815000 2.754563700 + 2.912290456 2.525251115 + 2.926765913 2.303779497 + 2.941241369 2.091320299 + 2.955716825 1.888873271 + 2.970192281 1.697627241 + 2.984667738 1.518925706 + 2.999143194 1.354297173 + 3.013618650 1.205486894 + 3.028094106 1.074378763 + 3.042569562 0.963047439 + 3.057045019 0.873598219 + 3.071520475 0.807991997 + 3.085995931 0.767728473 + 3.100471387 0.754061584 + 0.000000000 2.554564091 + 0.013817481 2.566909703 + 0.027634962 2.603376353 + 0.041452443 2.662386461 + 0.055269924 2.741687191 + 0.069087405 2.838735641 + 0.082904886 2.951013074 + 0.096722367 3.076416661 + 0.110539848 3.212556334 + 0.124357328 3.357888916 + 0.138174809 3.511125363 + 0.151992290 3.671072106 + 0.165809771 3.836790208 + 0.179627252 4.007507024 + 0.193444733 4.182583533 + 0.207262214 4.185922577 + 0.221079695 4.077417494 + 0.234897176 3.944694263 + 0.248714657 3.795949589 + 0.262532138 3.637236994 + 0.276349619 3.473005977 + 0.290167100 3.306441220 + 0.303984581 3.139831343 + 0.317802062 2.974840681 + 0.331619543 2.812696870 + 0.345437024 2.654317696 + 0.359254504 2.500487672 + 0.373071985 2.351550438 + 0.386889466 2.208003735 + 0.400706947 2.070156318 + 0.414524428 1.938242397 + 0.428341909 1.812437142 + 0.442159390 1.692868388 + 0.455976871 1.579625636 + 0.469794352 1.472767099 + 0.483611833 1.372325310 + 0.497429314 1.278311638 + 0.511246795 1.190719973 + 0.525064276 1.109529747 + 0.538881757 1.034708434 + 0.552699238 0.966235368 + 0.566516719 0.903909475 + 0.580334200 0.847907266 + 0.594151681 0.798060663 + 0.607969161 0.754061584 + 0.622299132 0.778408820 + 0.636629103 0.849657855 + 0.650959073 0.963934571 + 0.665289044 1.116089708 + 0.679619014 1.300547113 + 0.693948985 1.512126103 + 0.708278955 1.746372787 + 0.722608926 1.999627955 + 0.736938896 2.268947586 + 0.751268867 2.551975231 + 0.765598838 2.846810889 + 0.779928808 3.151893444 + 0.794258779 3.465898257 + 0.808588749 3.787643173 + 0.822918720 4.115927664 + 1.195222276 4.115927664 + 1.208942461 4.435466525 + 1.222662645 4.758675011 + 1.236382830 5.083266759 + 1.250103014 5.405792280 + 1.263823199 5.717921425 + 1.277543384 5.995648703 + 1.291263568 6.096267817 + 1.304983753 5.925911142 + 1.318703937 5.759247495 + 1.332424122 5.596360020 + 1.346144306 5.437322238 + 1.359864491 5.282199463 + 1.373584676 5.131049963 + 1.387304860 4.983925915 + 1.401025045 4.840874200 + 1.414745229 4.701937068 + 1.428465414 4.567152701 + 1.442185599 4.436503981 + 1.455905783 4.310147208 + 1.469625968 4.188016830 + 1.483346152 4.070159953 + 1.497066337 3.956600307 + 1.510786521 3.847359563 + 1.524506706 3.742457538 + 1.538226891 3.641912360 + 1.551947075 3.545740629 + 1.565667260 3.453957542 + 1.579387444 3.366577019 + 1.593107629 3.283611802 + 1.606827813 3.205073552 + 1.620547998 3.130972928 + 1.634268183 3.061433031 + 1.647988367 2.996231477 + 1.661708552 2.935494464 + 1.675428736 2.898827400 + 1.689148921 2.876432147 + 1.702869106 2.853134924 + 1.716589290 2.829105451 + 1.730309475 2.802100924 + 1.744029659 2.749574218 + 1.757749844 2.701852381 + 1.771470028 2.659541680 + 1.785190213 2.623218208 + 1.798910398 2.593930274 + 1.812630582 2.572316379 + 1.826350767 2.559042663 + 1.840070951 2.554564091 + 1.853926655 2.560238363 + 1.867782359 2.577087660 + 1.881638062 2.604606150 + 1.895493766 2.641995924 + 1.909349470 2.688222635 + 1.923205173 2.742157828 + 1.937060877 2.802298905 + 1.950916580 2.867276610 + 1.964772284 2.935677848 + 1.978627988 3.005961927 + 1.992483691 3.076593981 + 2.006339395 3.146057797 + 2.020195099 3.212867496 + 2.034050802 3.275591226 + 2.047906506 3.332928957 + 2.061762210 3.383767960 + 2.075617913 3.427247932 + 2.089473617 3.462815792 + 2.103329321 3.490257694 + 2.117185024 3.509377633 + 2.131040728 3.521220000 + 2.144896432 3.526180034 + 2.158752135 3.525119172 + 2.172607839 3.519001520 + 2.186463542 3.508827661 + 2.200319246 3.495582286 + 2.214174950 3.480197121 + 2.228030653 3.463527761 + 2.241886357 3.446341604 + 2.255742061 3.428962712 + 2.269597764 3.412757141 + 2.283453468 3.397709060 + 2.297309172 3.384315786 + 2.311164875 3.372917079 + 2.325020579 3.363782686 + 2.338876283 3.357071375 + 2.352731986 3.353005976 + 2.366587690 3.351643692 + 2.380455403 3.347733183 + 2.394323117 3.336456065 + 2.408190830 3.318505667 + 2.422058544 3.295125863 + 2.435926257 3.268100579 + 2.449793971 3.239268227 + 2.463661684 3.210348501 + 2.477529397 3.183141294 + 2.491397111 3.158995265 + 2.505264824 3.139523755 + 2.519132538 3.125637537 + 2.533000251 3.118458688 + 2.546867965 3.117993633 + 2.560735678 3.124919784 + 2.574603392 3.139600081 + 2.588471105 3.162102718 + 2.602338818 3.192435270 + 2.616206532 3.259208141 + 2.630074245 3.355364316 + 2.643941959 3.453640283 + 2.657809672 3.554205674 + 2.671677386 3.657110114 + 2.685545099 3.762105255 + 2.699412813 3.868904556 + 2.713280526 3.976609732 + 2.727148239 4.083481167 + 2.741015953 4.185794571 + 2.754883666 4.275051905 + 2.768751380 4.332502534 + 2.782619093 4.332540010 + 2.796486807 4.275380805 + 2.810962263 4.174618466 + 2.825437719 3.964468902 + 2.839913175 3.724664208 + 2.854388632 3.478238160 + 2.868864088 3.232550840 + 2.883339544 2.990742447 + 2.897815000 2.754563700 + 2.912290456 2.525251115 + 2.926765913 2.303779497 + 2.941241369 2.091320299 + 2.955716825 1.888873271 + 2.970192281 1.697627241 + 2.984667738 1.518925706 + 2.999143194 1.354297173 + 3.013618650 1.205486894 + 3.028094106 1.074378763 + 3.042569562 0.963047439 + 3.057045019 0.873598219 + 3.071520475 0.807991997 + 3.085995931 0.767728473 + 3.100471387 0.754061584 + 0.000000000 2.554564091 + 0.013817481 2.566909703 + 0.027634962 2.603376353 + 0.041452443 2.662386461 + 0.055269924 2.741687191 + 0.069087405 2.838735641 + 0.082904886 2.951013074 + 0.096722367 3.076416661 + 0.110539848 3.212556334 + 0.124357328 3.357888916 + 0.138174809 3.511125363 + 0.151992290 3.671072106 + 0.165809771 3.836790208 + 0.179627252 4.007507024 + 0.193444733 4.182583533 + 0.207262214 4.361476369 + 0.221079695 4.543764305 + 0.234897176 4.728701342 + 0.248714657 4.916670598 + 0.262532138 5.107058119 + 0.276349619 5.299633591 + 0.290167100 5.494200472 + 0.303984581 5.690591040 + 0.317802062 5.888662267 + 0.331619543 6.088292246 + 0.345437024 6.289376941 + 0.359254504 6.492216270 + 0.373071985 6.695940994 + 0.386889466 6.900885997 + 0.400706947 7.106983813 + 0.414524428 7.314168428 + 0.428341909 7.522367154 + 0.442159390 7.731492515 + 0.455976871 7.941430857 + 0.469794352 8.152025573 + 0.483611833 8.363051097 + 0.497429314 8.574170465 + 0.511246795 8.784862084 + 0.525064276 8.994285513 + 0.538881757 9.201018615 + 0.552699238 9.402759238 + 0.566516719 9.594076840 + 0.580334200 9.764991159 + 0.594151681 9.893939085 + 0.607969161 9.944696920 + 0.622299132 9.918556849 + 0.636629103 9.843452115 + 0.650959073 9.727617098 + 0.665289044 9.580790228 + 0.679619014 9.411714508 + 0.693948985 9.227245463 + 0.708278955 9.032429618 + 0.722608926 8.830897414 + 0.736938896 8.625257589 + 0.751268867 8.417403915 + 0.765598838 8.208732787 + 0.779928808 8.000292331 + 0.794258779 7.792883707 + 0.808588749 7.587130201 + 0.822918720 7.383155489 + 1.195222276 7.383155489 + 1.208942461 7.190662197 + 1.222662645 7.000774732 + 1.236382830 6.813689489 + 1.250103014 6.629657115 + 1.263823199 6.448753505 + 1.277543384 6.270209514 + 1.291263568 6.169901095 + 1.304983753 6.170606792 + 1.318703937 6.067045804 + 1.332424122 5.929123919 + 1.346144306 5.780651180 + 1.359864491 5.629567614 + 1.373584676 5.479046061 + 1.387304860 5.330566731 + 1.401025045 5.184903448 + 1.414745229 5.042495243 + 1.428465414 4.903605762 + 1.442185599 4.768152144 + 1.455905783 4.636747989 + 1.469625968 4.509167290 + 1.483346152 4.385472372 + 1.497066337 4.265679793 + 1.510786521 4.149790926 + 1.524506706 4.037794898 + 1.538226891 3.929670572 + 1.551947075 3.825387987 + 1.565667260 3.724909539 + 1.579387444 3.628191162 + 1.593107629 3.535183699 + 1.606827813 3.445834721 + 1.620547998 3.360091062 + 1.634268183 3.278235481 + 1.647988367 3.199552179 + 1.661708552 3.124354351 + 1.675428736 3.052638018 + 1.689148921 2.984477140 + 1.702869106 2.919868424 + 1.716589290 2.859009291 + 1.730309475 2.803958540 + 1.744029659 2.777612855 + 1.757749844 2.748941408 + 1.771470028 2.716701591 + 1.785190213 2.679735287 + 1.798910398 2.638532577 + 1.812630582 2.597667213 + 1.826350767 2.566396887 + 1.840070951 2.554564091 + 1.853926655 2.562036675 + 1.867782359 2.579195587 + 1.881638062 2.604606150 + 1.895493766 2.641995924 + 1.909349470 2.688222635 + 1.923205173 2.742157828 + 1.937060877 2.802298905 + 1.950916580 2.867276610 + 1.964772284 2.935677848 + 1.978627988 3.005961927 + 1.992483691 3.076593981 + 2.006339395 3.146057797 + 2.020195099 3.212867496 + 2.034050802 3.275591226 + 2.047906506 3.332928957 + 2.061762210 3.383767960 + 2.075617913 3.427247932 + 2.089473617 3.462815792 + 2.103329321 3.490257694 + 2.117185024 3.509377633 + 2.131040728 3.521220000 + 2.144896432 3.526180034 + 2.158752135 3.525119172 + 2.172607839 3.519001520 + 2.186463542 3.508827661 + 2.200319246 3.495582286 + 2.214174950 3.480197121 + 2.228030653 3.463527761 + 2.241886357 3.446341604 + 2.255742061 3.428962712 + 2.269597764 3.412757141 + 2.283453468 3.397709060 + 2.297309172 3.384315786 + 2.311164875 3.372917079 + 2.325020579 3.363782686 + 2.338876283 3.357071375 + 2.352731986 3.353005976 + 2.366587690 3.351643692 + 2.380455403 3.360373624 + 2.394323117 3.386931147 + 2.408190830 3.432510658 + 2.422058544 3.497962703 + 2.435926257 3.585446111 + 2.449793971 3.696796077 + 2.463661684 3.833216963 + 2.477529397 3.995484468 + 2.491397111 4.182724767 + 2.505264824 4.393168187 + 2.519132538 4.624342116 + 2.533000251 4.874120659 + 2.546867965 5.138671837 + 2.560735678 5.416117702 + 2.574603392 5.704307498 + 2.588471105 6.001219022 + 2.602338818 6.303744175 + 2.616206532 6.536911882 + 2.630074245 6.370258846 + 2.643941959 6.184669564 + 2.657809672 6.003113059 + 2.671677386 5.827001499 + 2.685545099 5.656372349 + 2.699412813 5.492614869 + 2.713280526 5.336508390 + 2.727148239 5.189948938 + 2.741015953 5.056788859 + 2.754883666 4.945647963 + 2.768751380 4.875340146 + 2.782619093 4.871566310 + 2.796486807 4.934339788 + 2.810962263 5.039725750 + 2.825437719 5.264383789 + 2.839913175 5.528392620 + 2.854388632 5.808748776 + 2.868864088 6.098132374 + 2.883339544 6.393449834 + 2.897815000 6.692996865 + 2.912290456 6.996451901 + 2.926765913 7.300897591 + 2.941241369 7.606318829 + 2.955716825 7.911314557 + 2.970192281 8.214191420 + 2.984667738 8.512587165 + 2.999143194 8.803023205 + 3.013618650 9.080537411 + 3.028094106 9.336314434 + 3.042569562 9.558943464 + 3.057045019 9.735251511 + 3.071520475 9.856054632 + 3.085995931 9.923460781 + 3.100471387 9.944696920 diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/inp.xml b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/inp.xml new file mode 100644 index 000000000..0087691b5 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/inp.xml @@ -0,0 +1,820 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.0113636363636 -0.0000000000000 0.0113636363636 + 0.0227272727273 -0.0000000000000 0.0227272727273 + 0.0340909090909 -0.0000000000000 0.0340909090909 + 0.0454545454545 -0.0000000000000 0.0454545454545 + 0.0568181818182 -0.0000000000000 0.0568181818182 + 0.0681818181818 -0.0000000000000 0.0681818181818 + 0.0795454545455 -0.0000000000000 0.0795454545455 + 0.0909090909091 -0.0000000000000 0.0909090909091 + 0.1022727272727 -0.0000000000000 0.1022727272727 + 0.1136363636364 -0.0000000000000 0.1136363636364 + 0.1250000000000 -0.0000000000000 0.1250000000000 + 0.1363636363636 -0.0000000000000 0.1363636363636 + 0.1477272727273 -0.0000000000000 0.1477272727273 + 0.1590909090909 -0.0000000000000 0.1590909090909 + 0.1704545454545 -0.0000000000000 0.1704545454545 + 0.1818181818182 -0.0000000000000 0.1818181818182 + 0.1931818181818 -0.0000000000000 0.1931818181818 + 0.2045454545455 -0.0000000000000 0.2045454545455 + 0.2159090909091 -0.0000000000000 0.2159090909091 + 0.2272727272727 -0.0000000000000 0.2272727272727 + 0.2386363636364 -0.0000000000000 0.2386363636364 + 0.2500000000000 -0.0000000000000 0.2500000000000 + 0.2613636363636 -0.0000000000000 0.2613636363636 + 0.2727272727273 -0.0000000000000 0.2727272727273 + 0.2840909090909 -0.0000000000000 0.2840909090909 + 0.2954545454545 -0.0000000000000 0.2954545454545 + 0.3068181818182 -0.0000000000000 0.3068181818182 + 0.3181818181818 -0.0000000000000 0.3181818181818 + 0.3295454545455 -0.0000000000000 0.3295454545455 + 0.3409090909091 -0.0000000000000 0.3409090909091 + 0.3522727272727 -0.0000000000000 0.3522727272727 + 0.3636363636364 -0.0000000000000 0.3636363636364 + 0.3750000000000 -0.0000000000000 0.3750000000000 + 0.3863636363636 -0.0000000000000 0.3863636363636 + 0.3977272727273 -0.0000000000000 0.3977272727273 + 0.4090909090909 -0.0000000000000 0.4090909090909 + 0.4204545454545 -0.0000000000000 0.4204545454545 + 0.4318181818182 -0.0000000000000 0.4318181818182 + 0.4431818181818 -0.0000000000000 0.4431818181818 + 0.4545454545455 -0.0000000000000 0.4545454545455 + 0.4659090909091 -0.0000000000000 0.4659090909091 + 0.4772727272727 -0.0000000000000 0.4772727272727 + 0.4886363636364 -0.0000000000000 0.4886363636364 + 0.5000000000000 -0.0000000000000 0.5000000000000 + 0.5083333333333 0.0166666666667 0.5083333333333 + 0.5166666666667 0.0333333333333 0.5166666666667 + 0.5250000000000 0.0500000000000 0.5250000000000 + 0.5333333333333 0.0666666666667 0.5333333333333 + 0.5416666666667 0.0833333333333 0.5416666666667 + 0.5500000000000 0.1000000000000 0.5500000000000 + 0.5583333333333 0.1166666666667 0.5583333333333 + 0.5666666666667 0.1333333333333 0.5666666666667 + 0.5750000000000 0.1500000000000 0.5750000000000 + 0.5833333333333 0.1666666666667 0.5833333333333 + 0.5916666666667 0.1833333333333 0.5916666666667 + 0.6000000000000 0.2000000000000 0.6000000000000 + 0.6083333333333 0.2166666666667 0.6083333333333 + 0.6166666666667 0.2333333333333 0.6166666666667 + 0.6250000000000 0.2500000000000 0.6250000000000 + 0.3750000000000 0.3750000000000 0.7500000000000 + 0.3670212765957 0.3670212765957 0.7340425531915 + 0.3590425531915 0.3590425531915 0.7180851063830 + 0.3510638297872 0.3510638297872 0.7021276595745 + 0.3430851063830 0.3430851063830 0.6861702127660 + 0.3351063829787 0.3351063829787 0.6702127659574 + 0.3271276595745 0.3271276595745 0.6542553191489 + 0.3191489361702 0.3191489361702 0.6382978723404 + 0.3111702127660 0.3111702127660 0.6223404255319 + 0.3031914893617 0.3031914893617 0.6063829787234 + 0.2952127659574 0.2952127659574 0.5904255319149 + 0.2872340425532 0.2872340425532 0.5744680851064 + 0.2792553191489 0.2792553191489 0.5585106382979 + 0.2712765957447 0.2712765957447 0.5425531914894 + 0.2632978723404 0.2632978723404 0.5265957446809 + 0.2553191489362 0.2553191489362 0.5106382978723 + 0.2473404255319 0.2473404255319 0.4946808510638 + 0.2393617021277 0.2393617021277 0.4787234042553 + 0.2313829787234 0.2313829787234 0.4627659574468 + 0.2234042553191 0.2234042553191 0.4468085106383 + 0.2154255319149 0.2154255319149 0.4308510638298 + 0.2074468085106 0.2074468085106 0.4148936170213 + 0.1994680851064 0.1994680851064 0.3989361702128 + 0.1914893617021 0.1914893617021 0.3829787234043 + 0.1835106382979 0.1835106382979 0.3670212765957 + 0.1755319148936 0.1755319148936 0.3510638297872 + 0.1675531914894 0.1675531914894 0.3351063829787 + 0.1595744680851 0.1595744680851 0.3191489361702 + 0.1515957446809 0.1515957446809 0.3031914893617 + 0.1436170212766 0.1436170212766 0.2872340425532 + 0.1356382978723 0.1356382978723 0.2712765957447 + 0.1276595744681 0.1276595744681 0.2553191489362 + 0.1196808510638 0.1196808510638 0.2393617021277 + 0.1117021276596 0.1117021276596 0.2234042553191 + 0.1037234042553 0.1037234042553 0.2074468085106 + 0.0957446808511 0.0957446808511 0.1914893617021 + 0.0877659574468 0.0877659574468 0.1755319148936 + 0.0797872340426 0.0797872340426 0.1595744680851 + 0.0718085106383 0.0718085106383 0.1436170212766 + 0.0638297872340 0.0638297872340 0.1276595744681 + 0.0558510638298 0.0558510638298 0.1117021276596 + 0.0478723404255 0.0478723404255 0.0957446808511 + 0.0398936170213 0.0398936170213 0.0797872340426 + 0.0319148936170 0.0319148936170 0.0638297872340 + 0.0239361702128 0.0239361702128 0.0478723404255 + 0.0159574468085 0.0159574468085 0.0319148936170 + 0.0079787234043 0.0079787234043 0.0159574468085 + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.0131578947368 0.0131578947368 0.0131578947368 + 0.0263157894737 0.0263157894737 0.0263157894737 + 0.0394736842105 0.0394736842105 0.0394736842105 + 0.0526315789474 0.0526315789474 0.0526315789474 + 0.0657894736842 0.0657894736842 0.0657894736842 + 0.0789473684211 0.0789473684211 0.0789473684211 + 0.0921052631579 0.0921052631579 0.0921052631579 + 0.1052631578947 0.1052631578947 0.1052631578947 + 0.1184210526316 0.1184210526316 0.1184210526316 + 0.1315789473684 0.1315789473684 0.1315789473684 + 0.1447368421053 0.1447368421053 0.1447368421053 + 0.1578947368421 0.1578947368421 0.1578947368421 + 0.1710526315789 0.1710526315789 0.1710526315789 + 0.1842105263158 0.1842105263158 0.1842105263158 + 0.1973684210526 0.1973684210526 0.1973684210526 + 0.2105263157895 0.2105263157895 0.2105263157895 + 0.2236842105263 0.2236842105263 0.2236842105263 + 0.2368421052632 0.2368421052632 0.2368421052632 + 0.2500000000000 0.2500000000000 0.2500000000000 + 0.2631578947368 0.2631578947368 0.2631578947368 + 0.2763157894737 0.2763157894737 0.2763157894737 + 0.2894736842105 0.2894736842105 0.2894736842105 + 0.3026315789474 0.3026315789474 0.3026315789474 + 0.3157894736842 0.3157894736842 0.3157894736842 + 0.3289473684211 0.3289473684211 0.3289473684211 + 0.3421052631579 0.3421052631579 0.3421052631579 + 0.3552631578947 0.3552631578947 0.3552631578947 + 0.3684210526316 0.3684210526316 0.3684210526316 + 0.3815789473684 0.3815789473684 0.3815789473684 + 0.3947368421053 0.3947368421053 0.3947368421053 + 0.4078947368421 0.4078947368421 0.4078947368421 + 0.4210526315789 0.4210526315789 0.4210526315789 + 0.4342105263158 0.4342105263158 0.4342105263158 + 0.4473684210526 0.4473684210526 0.4473684210526 + 0.4605263157895 0.4605263157895 0.4605263157895 + 0.4736842105263 0.4736842105263 0.4736842105263 + 0.4868421052632 0.4868421052632 0.4868421052632 + 0.5000000000000 0.5000000000000 0.5000000000000 + 0.5000000000000 0.4919354838710 0.5080645161290 + 0.5000000000000 0.4838709677419 0.5161290322581 + 0.5000000000000 0.4758064516129 0.5241935483871 + 0.5000000000000 0.4677419354839 0.5322580645161 + 0.5000000000000 0.4596774193548 0.5403225806452 + 0.5000000000000 0.4516129032258 0.5483870967742 + 0.5000000000000 0.4435483870968 0.5564516129032 + 0.5000000000000 0.4354838709677 0.5645161290323 + 0.5000000000000 0.4274193548387 0.5725806451613 + 0.5000000000000 0.4193548387097 0.5806451612903 + 0.5000000000000 0.4112903225806 0.5887096774194 + 0.5000000000000 0.4032258064516 0.5967741935484 + 0.5000000000000 0.3951612903226 0.6048387096774 + 0.5000000000000 0.3870967741935 0.6129032258065 + 0.5000000000000 0.3790322580645 0.6209677419355 + 0.5000000000000 0.3709677419355 0.6290322580645 + 0.5000000000000 0.3629032258065 0.6370967741935 + 0.5000000000000 0.3548387096774 0.6451612903226 + 0.5000000000000 0.3467741935484 0.6532258064516 + 0.5000000000000 0.3387096774194 0.6612903225806 + 0.5000000000000 0.3306451612903 0.6693548387097 + 0.5000000000000 0.3225806451613 0.6774193548387 + 0.5000000000000 0.3145161290323 0.6854838709677 + 0.5000000000000 0.3064516129032 0.6935483870968 + 0.5000000000000 0.2983870967742 0.7016129032258 + 0.5000000000000 0.2903225806452 0.7096774193548 + 0.5000000000000 0.2822580645161 0.7177419354839 + 0.5000000000000 0.2741935483871 0.7258064516129 + 0.5000000000000 0.2661290322581 0.7338709677419 + 0.5000000000000 0.2580645161290 0.7419354838710 + 0.5000000000000 0.2500000000000 0.7500000000000 + 0.5000000000000 0.2380952380952 0.7380952380952 + 0.5000000000000 0.2261904761905 0.7261904761905 + 0.5000000000000 0.2142857142857 0.7142857142857 + 0.5000000000000 0.2023809523810 0.7023809523810 + 0.5000000000000 0.1904761904762 0.6904761904762 + 0.5000000000000 0.1785714285714 0.6785714285714 + 0.5000000000000 0.1666666666667 0.6666666666667 + 0.5000000000000 0.1547619047619 0.6547619047619 + 0.5000000000000 0.1428571428571 0.6428571428571 + 0.5000000000000 0.1309523809524 0.6309523809524 + 0.5000000000000 0.1190476190476 0.6190476190476 + 0.5000000000000 0.1071428571429 0.6071428571429 + 0.5000000000000 0.0952380952381 0.5952380952381 + 0.5000000000000 0.0833333333333 0.5833333333333 + 0.5000000000000 0.0714285714286 0.5714285714286 + 0.5000000000000 0.0595238095238 0.5595238095238 + 0.5000000000000 0.0476190476190 0.5476190476190 + 0.5000000000000 0.0357142857143 0.5357142857143 + 0.5000000000000 0.0238095238095 0.5238095238095 + 0.5000000000000 0.0119047619048 0.5119047619048 + 0.5000000000000 -0.0000000000000 0.5000000000000 + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/juDFT_times.json b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/juDFT_times.json new file mode 100644 index 000000000..f11e73b0e --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/juDFT_times.json @@ -0,0 +1,532 @@ +{ + "timername" : "Total Run", + "totaltime" : 5.67206, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.12565, + "mintime" : 0.12565, + "maxtime" : 0.12565, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 1.6821E-03, + "mintime" : 1.6821E-03, + "maxtime" : 1.6821E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 3.6072E-04, + "mintime" : 3.6072E-04, + "maxtime" : 3.6072E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 1.6815E-02, + "mintime" : 1.6815E-02, + "maxtime" : 1.6815E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 1.6813E-02, + "mintime" : 1.6813E-02, + "maxtime" : 1.6813E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 1.3482E-03, + "mintime" : 1.3482E-03, + "maxtime" : 1.3482E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 1.3367E-03, + "mintime" : 1.3367E-03, + "maxtime" : 1.3367E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 5.9136E-04, + "mintime" : 5.9136E-04, + "maxtime" : 5.9136E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 5.54260, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 0.43567, + "mintime" : 0.43567, + "maxtime" : 0.43567, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 3.0497E-02, + "mintime" : 3.0497E-02, + "maxtime" : 3.0497E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.3506E-02, + "mintime" : 2.3506E-02, + "maxtime" : 2.3506E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 6.9830E-03, + "mintime" : 6.9830E-03, + "maxtime" : 6.9830E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 2.8610E-06, + "mintime" : 2.8610E-06, + "maxtime" : 2.8610E-06, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 6.6481E-03, + "mintime" : 6.6481E-03, + "maxtime" : 6.6481E-03, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.11660, + "mintime" : 0.11660, + "maxtime" : 0.11660, + "ncalls" : 1 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.17160, + "mintime" : 0.17160, + "maxtime" : 0.17160, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.2003E-04, + "mintime" : 2.2003E-04, + "maxtime" : 2.2003E-04, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 6.5421E-02, + "mintime" : 6.5421E-02, + "maxtime" : 6.5421E-02, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 4.3027E-07, + "mintime" : 4.3027E-07, + "maxtime" : 4.3027E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 8.1748E-02, + "mintime" : 3.1069E-03, + "maxtime" : 7.8641E-02, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 5.1968E-07, + "mintime" : 5.1968E-07, + "maxtime" : 5.1968E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.11019, + "mintime" : 0.11019, + "maxtime" : 0.11019, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 7.1118E-04, + "mintime" : 7.1118E-04, + "maxtime" : 7.1118E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 2.2317E-02, + "mintime" : 2.2317E-02, + "maxtime" : 2.2317E-02, + "ncalls" : 1 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 2.7258E-03, + "mintime" : 6.7915E-04, + "maxtime" : 6.8506E-04, + "ncalls" : 4 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.2503E-06, + "mintime" : 1.2503E-06, + "maxtime" : 1.2503E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 4.05699, + "mintime" : 4.05699, + "maxtime" : 4.05699, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 4.05699, + "mintime" : 4.05699, + "maxtime" : 4.05699, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 7.2747E-02, + "mintime" : 7.2747E-02, + "maxtime" : 7.2747E-02, + "ncalls" : 1 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.2046E-03, + "mintime" : 1.2046E-03, + "maxtime" : 1.2046E-03, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 3.3723E-02, + "mintime" : 1.3889E-04, + "maxtime" : 4.0097E-04, + "ncalls" : 198 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 2.03466, + "mintime" : 5.5934E-03, + "maxtime" : 3.7322E-02, + "ncalls" : 198, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 8.2436E-03, + "mintime" : 1.2120E-05, + "maxtime" : 7.1962E-05, + "ncalls" : 198 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.33945, + "mintime" : 1.5526E-04, + "maxtime" : 3.1248E-02, + "ncalls" : 198 + }, + { + "timername" : "MT part", + "totaltime" : 1.67621, + "mintime" : 5.3573E-03, + "maxtime" : 3.7012E-02, + "ncalls" : 198, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 7.0284E-03, + "mintime" : 2.6461E-05, + "maxtime" : 6.4582E-05, + "ncalls" : 198 + }, + { + "timername" : "spherical setup", + "totaltime" : 0.42415, + "mintime" : 1.0256E-03, + "maxtime" : 3.1671E-02, + "ncalls" : 198 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 1.24355, + "mintime" : 4.1175E-03, + "maxtime" : 3.5323E-02, + "ncalls" : 198 + }, + { + "timername" : "LO setup", + "totaltime" : 4.6461E-05, + "mintime" : 1.3970E-07, + "maxtime" : 6.3004E-07, + "ncalls" : 198 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 7.6531E-03, + "mintime" : 2.4650E-05, + "maxtime" : 5.8392E-05, + "ncalls" : 198, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 4.5761E-03, + "mintime" : 1.1650E-05, + "maxtime" : 4.1871E-05, + "ncalls" : 198 + }, + { + "timername" : "t_mat_free", + "totaltime" : 9.3501E-05, + "mintime" : 1.1967E-07, + "maxtime" : 3.3993E-07, + "ncalls" : 396 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 1.91168, + "mintime" : 5.5485E-03, + "maxtime" : 4.1302E-02, + "ncalls" : 198, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 9.6524E-04, + "mintime" : 6.7987E-07, + "maxtime" : 6.5700E-06, + "ncalls" : 198 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.0976E-04, + "mintime" : 1.2992E-07, + "maxtime" : 7.5018E-07, + "ncalls" : 594 + }, + { + "timername" : "EV output", + "totaltime" : 1.7947E-03, + "mintime" : 7.0101E-06, + "maxtime" : 1.1910E-05, + "ncalls" : 198, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 1.7232E-03, + "mintime" : 6.6999E-06, + "maxtime" : 1.1370E-05, + "ncalls" : 198 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.6458E-03, + "mintime" : 1.6458E-03, + "maxtime" : 1.6458E-03, + "ncalls" : 1 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 1.04903, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 1.04380, + "mintime" : 1.04380, + "maxtime" : 1.04380, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 6.1901E-04, + "mintime" : 6.1901E-04, + "maxtime" : 6.1901E-04, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 5.8239E-02, + "mintime" : 1.3281E-04, + "maxtime" : 2.6171E-02, + "ncalls" : 198 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 6.6808E-04, + "mintime" : 8.4983E-07, + "maxtime" : 1.2711E-05, + "ncalls" : 198 + }, + { + "timername" : "IO (read)", + "totaltime" : 3.3197E-04, + "mintime" : 1.1399E-06, + "maxtime" : 3.1409E-06, + "ncalls" : 198 + }, + { + "timername" : "abcof", + "totaltime" : 0.17782, + "mintime" : 5.4762E-04, + "maxtime" : 3.0895E-02, + "ncalls" : 198, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 1.3520E-02, + "mintime" : 2.6531E-05, + "maxtime" : 7.0302E-05, + "ncalls" : 396 + }, + { + "timername" : "fill work array", + "totaltime" : 1.0388E-03, + "mintime" : 3.4301E-06, + "maxtime" : 7.4799E-06, + "ncalls" : 198 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 6.1676E-02, + "mintime" : 1.2389E-04, + "maxtime" : 3.0142E-02, + "ncalls" : 198 + }, + { + "timername" : "gemm", + "totaltime" : 9.8206E-02, + "mintime" : 3.1256E-04, + "maxtime" : 2.6274E-02, + "ncalls" : 198 + }, + { + "timername" : "local orbitals", + "totaltime" : 4.4982E-05, + "mintime" : 2.1001E-07, + "maxtime" : 5.6019E-07, + "ncalls" : 198 + }, + { + "timername" : "invsym atoms", + "totaltime" : 1.3928E-03, + "mintime" : 5.2499E-06, + "maxtime" : 9.3803E-06, + "ncalls" : 198 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 9.0100E-04, + "mintime" : 4.3302E-06, + "maxtime" : 6.7898E-06, + "ncalls" : 198 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 6.8534E-04, + "mintime" : 3.3602E-06, + "maxtime" : 5.2499E-06, + "ncalls" : 198 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 2.2172E-02, + "mintime" : 1.0595E-04, + "maxtime" : 2.0795E-04, + "ncalls" : 198 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 9.9293E-05, + "mintime" : 3.8976E-07, + "maxtime" : 1.5399E-06, + "ncalls" : 198 + }, + { + "timername" : "pwden", + "totaltime" : 0.77572, + "mintime" : 1.4489E-03, + "maxtime" : 0.12041, + "ncalls" : 198 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.1316E-03, + "mintime" : 1.1316E-03, + "maxtime" : 1.1316E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "cdngen: dos", + "totaltime" : 3.2980E-03, + "mintime" : 3.2980E-03, + "maxtime" : 3.2980E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 5.9932E-04, + "mintime" : 5.9932E-04, + "maxtime" : 5.9932E-04, + "ncalls" : 1 + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/out.error b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/out.error new file mode 100644 index 000000000..f575fd376 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Charge density postprocessing done. + ***************************************** +Rank:0 used 0.152 0.030 GB/ 220956 kB diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/out.xml b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/out.xml new file mode 100644 index 000000000..2e18aa8a2 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/out.xml @@ -0,0 +1,1066 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.0113636363636 -0.0000000000000 0.0113636363636 + 0.0227272727273 -0.0000000000000 0.0227272727273 + 0.0340909090909 -0.0000000000000 0.0340909090909 + 0.0454545454545 -0.0000000000000 0.0454545454545 + 0.0568181818182 -0.0000000000000 0.0568181818182 + 0.0681818181818 -0.0000000000000 0.0681818181818 + 0.0795454545455 -0.0000000000000 0.0795454545455 + 0.0909090909091 -0.0000000000000 0.0909090909091 + 0.1022727272727 -0.0000000000000 0.1022727272727 + 0.1136363636364 -0.0000000000000 0.1136363636364 + 0.1250000000000 -0.0000000000000 0.1250000000000 + 0.1363636363636 -0.0000000000000 0.1363636363636 + 0.1477272727273 -0.0000000000000 0.1477272727273 + 0.1590909090909 -0.0000000000000 0.1590909090909 + 0.1704545454545 -0.0000000000000 0.1704545454545 + 0.1818181818182 -0.0000000000000 0.1818181818182 + 0.1931818181818 -0.0000000000000 0.1931818181818 + 0.2045454545455 -0.0000000000000 0.2045454545455 + 0.2159090909091 -0.0000000000000 0.2159090909091 + 0.2272727272727 -0.0000000000000 0.2272727272727 + 0.2386363636364 -0.0000000000000 0.2386363636364 + 0.2500000000000 -0.0000000000000 0.2500000000000 + 0.2613636363636 -0.0000000000000 0.2613636363636 + 0.2727272727273 -0.0000000000000 0.2727272727273 + 0.2840909090909 -0.0000000000000 0.2840909090909 + 0.2954545454545 -0.0000000000000 0.2954545454545 + 0.3068181818182 -0.0000000000000 0.3068181818182 + 0.3181818181818 -0.0000000000000 0.3181818181818 + 0.3295454545455 -0.0000000000000 0.3295454545455 + 0.3409090909091 -0.0000000000000 0.3409090909091 + 0.3522727272727 -0.0000000000000 0.3522727272727 + 0.3636363636364 -0.0000000000000 0.3636363636364 + 0.3750000000000 -0.0000000000000 0.3750000000000 + 0.3863636363636 -0.0000000000000 0.3863636363636 + 0.3977272727273 -0.0000000000000 0.3977272727273 + 0.4090909090909 -0.0000000000000 0.4090909090909 + 0.4204545454545 -0.0000000000000 0.4204545454545 + 0.4318181818182 -0.0000000000000 0.4318181818182 + 0.4431818181818 -0.0000000000000 0.4431818181818 + 0.4545454545455 -0.0000000000000 0.4545454545455 + 0.4659090909091 -0.0000000000000 0.4659090909091 + 0.4772727272727 -0.0000000000000 0.4772727272727 + 0.4886363636364 -0.0000000000000 0.4886363636364 + 0.5000000000000 -0.0000000000000 0.5000000000000 + 0.5083333333333 0.0166666666667 0.5083333333333 + 0.5166666666667 0.0333333333333 0.5166666666667 + 0.5250000000000 0.0500000000000 0.5250000000000 + 0.5333333333333 0.0666666666667 0.5333333333333 + 0.5416666666667 0.0833333333333 0.5416666666667 + 0.5500000000000 0.1000000000000 0.5500000000000 + 0.5583333333333 0.1166666666667 0.5583333333333 + 0.5666666666667 0.1333333333333 0.5666666666667 + 0.5750000000000 0.1500000000000 0.5750000000000 + 0.5833333333333 0.1666666666667 0.5833333333333 + 0.5916666666667 0.1833333333333 0.5916666666667 + 0.6000000000000 0.2000000000000 0.6000000000000 + 0.6083333333333 0.2166666666667 0.6083333333333 + 0.6166666666667 0.2333333333333 0.6166666666667 + 0.6250000000000 0.2500000000000 0.6250000000000 + 0.3750000000000 0.3750000000000 0.7500000000000 + 0.3670212765957 0.3670212765957 0.7340425531915 + 0.3590425531915 0.3590425531915 0.7180851063830 + 0.3510638297872 0.3510638297872 0.7021276595745 + 0.3430851063830 0.3430851063830 0.6861702127660 + 0.3351063829787 0.3351063829787 0.6702127659574 + 0.3271276595745 0.3271276595745 0.6542553191489 + 0.3191489361702 0.3191489361702 0.6382978723404 + 0.3111702127660 0.3111702127660 0.6223404255319 + 0.3031914893617 0.3031914893617 0.6063829787234 + 0.2952127659574 0.2952127659574 0.5904255319149 + 0.2872340425532 0.2872340425532 0.5744680851064 + 0.2792553191489 0.2792553191489 0.5585106382979 + 0.2712765957447 0.2712765957447 0.5425531914894 + 0.2632978723404 0.2632978723404 0.5265957446809 + 0.2553191489362 0.2553191489362 0.5106382978723 + 0.2473404255319 0.2473404255319 0.4946808510638 + 0.2393617021277 0.2393617021277 0.4787234042553 + 0.2313829787234 0.2313829787234 0.4627659574468 + 0.2234042553191 0.2234042553191 0.4468085106383 + 0.2154255319149 0.2154255319149 0.4308510638298 + 0.2074468085106 0.2074468085106 0.4148936170213 + 0.1994680851064 0.1994680851064 0.3989361702128 + 0.1914893617021 0.1914893617021 0.3829787234043 + 0.1835106382979 0.1835106382979 0.3670212765957 + 0.1755319148936 0.1755319148936 0.3510638297872 + 0.1675531914894 0.1675531914894 0.3351063829787 + 0.1595744680851 0.1595744680851 0.3191489361702 + 0.1515957446809 0.1515957446809 0.3031914893617 + 0.1436170212766 0.1436170212766 0.2872340425532 + 0.1356382978723 0.1356382978723 0.2712765957447 + 0.1276595744681 0.1276595744681 0.2553191489362 + 0.1196808510638 0.1196808510638 0.2393617021277 + 0.1117021276596 0.1117021276596 0.2234042553191 + 0.1037234042553 0.1037234042553 0.2074468085106 + 0.0957446808511 0.0957446808511 0.1914893617021 + 0.0877659574468 0.0877659574468 0.1755319148936 + 0.0797872340426 0.0797872340426 0.1595744680851 + 0.0718085106383 0.0718085106383 0.1436170212766 + 0.0638297872340 0.0638297872340 0.1276595744681 + 0.0558510638298 0.0558510638298 0.1117021276596 + 0.0478723404255 0.0478723404255 0.0957446808511 + 0.0398936170213 0.0398936170213 0.0797872340426 + 0.0319148936170 0.0319148936170 0.0638297872340 + 0.0239361702128 0.0239361702128 0.0478723404255 + 0.0159574468085 0.0159574468085 0.0319148936170 + 0.0079787234043 0.0079787234043 0.0159574468085 + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.0131578947368 0.0131578947368 0.0131578947368 + 0.0263157894737 0.0263157894737 0.0263157894737 + 0.0394736842105 0.0394736842105 0.0394736842105 + 0.0526315789474 0.0526315789474 0.0526315789474 + 0.0657894736842 0.0657894736842 0.0657894736842 + 0.0789473684211 0.0789473684211 0.0789473684211 + 0.0921052631579 0.0921052631579 0.0921052631579 + 0.1052631578947 0.1052631578947 0.1052631578947 + 0.1184210526316 0.1184210526316 0.1184210526316 + 0.1315789473684 0.1315789473684 0.1315789473684 + 0.1447368421053 0.1447368421053 0.1447368421053 + 0.1578947368421 0.1578947368421 0.1578947368421 + 0.1710526315789 0.1710526315789 0.1710526315789 + 0.1842105263158 0.1842105263158 0.1842105263158 + 0.1973684210526 0.1973684210526 0.1973684210526 + 0.2105263157895 0.2105263157895 0.2105263157895 + 0.2236842105263 0.2236842105263 0.2236842105263 + 0.2368421052632 0.2368421052632 0.2368421052632 + 0.2500000000000 0.2500000000000 0.2500000000000 + 0.2631578947368 0.2631578947368 0.2631578947368 + 0.2763157894737 0.2763157894737 0.2763157894737 + 0.2894736842105 0.2894736842105 0.2894736842105 + 0.3026315789474 0.3026315789474 0.3026315789474 + 0.3157894736842 0.3157894736842 0.3157894736842 + 0.3289473684211 0.3289473684211 0.3289473684211 + 0.3421052631579 0.3421052631579 0.3421052631579 + 0.3552631578947 0.3552631578947 0.3552631578947 + 0.3684210526316 0.3684210526316 0.3684210526316 + 0.3815789473684 0.3815789473684 0.3815789473684 + 0.3947368421053 0.3947368421053 0.3947368421053 + 0.4078947368421 0.4078947368421 0.4078947368421 + 0.4210526315789 0.4210526315789 0.4210526315789 + 0.4342105263158 0.4342105263158 0.4342105263158 + 0.4473684210526 0.4473684210526 0.4473684210526 + 0.4605263157895 0.4605263157895 0.4605263157895 + 0.4736842105263 0.4736842105263 0.4736842105263 + 0.4868421052632 0.4868421052632 0.4868421052632 + 0.5000000000000 0.5000000000000 0.5000000000000 + 0.5000000000000 0.4919354838710 0.5080645161290 + 0.5000000000000 0.4838709677419 0.5161290322581 + 0.5000000000000 0.4758064516129 0.5241935483871 + 0.5000000000000 0.4677419354839 0.5322580645161 + 0.5000000000000 0.4596774193548 0.5403225806452 + 0.5000000000000 0.4516129032258 0.5483870967742 + 0.5000000000000 0.4435483870968 0.5564516129032 + 0.5000000000000 0.4354838709677 0.5645161290323 + 0.5000000000000 0.4274193548387 0.5725806451613 + 0.5000000000000 0.4193548387097 0.5806451612903 + 0.5000000000000 0.4112903225806 0.5887096774194 + 0.5000000000000 0.4032258064516 0.5967741935484 + 0.5000000000000 0.3951612903226 0.6048387096774 + 0.5000000000000 0.3870967741935 0.6129032258065 + 0.5000000000000 0.3790322580645 0.6209677419355 + 0.5000000000000 0.3709677419355 0.6290322580645 + 0.5000000000000 0.3629032258065 0.6370967741935 + 0.5000000000000 0.3548387096774 0.6451612903226 + 0.5000000000000 0.3467741935484 0.6532258064516 + 0.5000000000000 0.3387096774194 0.6612903225806 + 0.5000000000000 0.3306451612903 0.6693548387097 + 0.5000000000000 0.3225806451613 0.6774193548387 + 0.5000000000000 0.3145161290323 0.6854838709677 + 0.5000000000000 0.3064516129032 0.6935483870968 + 0.5000000000000 0.2983870967742 0.7016129032258 + 0.5000000000000 0.2903225806452 0.7096774193548 + 0.5000000000000 0.2822580645161 0.7177419354839 + 0.5000000000000 0.2741935483871 0.7258064516129 + 0.5000000000000 0.2661290322581 0.7338709677419 + 0.5000000000000 0.2580645161290 0.7419354838710 + 0.5000000000000 0.2500000000000 0.7500000000000 + 0.5000000000000 0.2380952380952 0.7380952380952 + 0.5000000000000 0.2261904761905 0.7261904761905 + 0.5000000000000 0.2142857142857 0.7142857142857 + 0.5000000000000 0.2023809523810 0.7023809523810 + 0.5000000000000 0.1904761904762 0.6904761904762 + 0.5000000000000 0.1785714285714 0.6785714285714 + 0.5000000000000 0.1666666666667 0.6666666666667 + 0.5000000000000 0.1547619047619 0.6547619047619 + 0.5000000000000 0.1428571428571 0.6428571428571 + 0.5000000000000 0.1309523809524 0.6309523809524 + 0.5000000000000 0.1190476190476 0.6190476190476 + 0.5000000000000 0.1071428571429 0.6071428571429 + 0.5000000000000 0.0952380952381 0.5952380952381 + 0.5000000000000 0.0833333333333 0.5833333333333 + 0.5000000000000 0.0714285714286 0.5714285714286 + 0.5000000000000 0.0595238095238 0.5595238095238 + 0.5000000000000 0.0476190476190 0.5476190476190 + 0.5000000000000 0.0357142857143 0.5357142857143 + 0.5000000000000 0.0238095238095 0.5238095238095 + 0.5000000000000 0.0119047619048 0.5119047619048 + 0.5000000000000 -0.0000000000000 0.5000000000000 + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + 0.011364 0.000000 0.011364 + 0.022727 0.000000 0.022727 + 0.034091 0.000000 0.034091 + 0.045455 0.000000 0.045455 + 0.056818 0.000000 0.056818 + 0.068182 0.000000 0.068182 + 0.079545 0.000000 0.079545 + 0.090909 0.000000 0.090909 + 0.102273 0.000000 0.102273 + 0.113636 0.000000 0.113636 + 0.125000 0.000000 0.125000 + 0.136364 0.000000 0.136364 + 0.147727 0.000000 0.147727 + 0.159091 0.000000 0.159091 + 0.170455 0.000000 0.170455 + 0.181818 0.000000 0.181818 + 0.193182 0.000000 0.193182 + 0.204545 0.000000 0.204545 + 0.215909 0.000000 0.215909 + 0.227273 0.000000 0.227273 + 0.238636 0.000000 0.238636 + 0.250000 0.000000 0.250000 + 0.261364 0.000000 0.261364 + 0.272727 0.000000 0.272727 + 0.284091 0.000000 0.284091 + 0.295455 0.000000 0.295455 + 0.306818 0.000000 0.306818 + 0.318182 0.000000 0.318182 + 0.329545 0.000000 0.329545 + 0.340909 0.000000 0.340909 + 0.352273 0.000000 0.352273 + 0.363636 0.000000 0.363636 + 0.375000 0.000000 0.375000 + 0.386364 0.000000 0.386364 + 0.397727 0.000000 0.397727 + 0.409091 0.000000 0.409091 + 0.420455 0.000000 0.420455 + 0.431818 0.000000 0.431818 + 0.443182 0.000000 0.443182 + 0.454545 0.000000 0.454545 + 0.465909 0.000000 0.465909 + 0.477273 0.000000 0.477273 + 0.488636 0.000000 0.488636 + 0.500000 0.000000 0.500000 + 0.508333 0.016667 0.508333 + 0.516667 0.033333 0.516667 + 0.525000 0.050000 0.525000 + 0.533333 0.066667 0.533333 + 0.541667 0.083333 0.541667 + 0.550000 0.100000 0.550000 + 0.558333 0.116667 0.558333 + 0.566667 0.133333 0.566667 + 0.575000 0.150000 0.575000 + 0.583333 0.166667 0.583333 + 0.591667 0.183333 0.591667 + 0.600000 0.200000 0.600000 + 0.608333 0.216667 0.608333 + 0.616667 0.233333 0.616667 + 0.625000 0.250000 0.625000 + 0.375000 0.375000 0.750000 + 0.367021 0.367021 0.734043 + 0.359043 0.359043 0.718085 + 0.351064 0.351064 0.702128 + 0.343085 0.343085 0.686170 + 0.335106 0.335106 0.670213 + 0.327128 0.327128 0.654255 + 0.319149 0.319149 0.638298 + 0.311170 0.311170 0.622340 + 0.303191 0.303191 0.606383 + 0.295213 0.295213 0.590426 + 0.287234 0.287234 0.574468 + 0.279255 0.279255 0.558511 + 0.271277 0.271277 0.542553 + 0.263298 0.263298 0.526596 + 0.255319 0.255319 0.510638 + 0.247340 0.247340 0.494681 + 0.239362 0.239362 0.478723 + 0.231383 0.231383 0.462766 + 0.223404 0.223404 0.446809 + 0.215426 0.215426 0.430851 + 0.207447 0.207447 0.414894 + 0.199468 0.199468 0.398936 + 0.191489 0.191489 0.382979 + 0.183511 0.183511 0.367021 + 0.175532 0.175532 0.351064 + 0.167553 0.167553 0.335106 + 0.159574 0.159574 0.319149 + 0.151596 0.151596 0.303191 + 0.143617 0.143617 0.287234 + 0.135638 0.135638 0.271277 + 0.127660 0.127660 0.255319 + 0.119681 0.119681 0.239362 + 0.111702 0.111702 0.223404 + 0.103723 0.103723 0.207447 + 0.095745 0.095745 0.191489 + 0.087766 0.087766 0.175532 + 0.079787 0.079787 0.159574 + 0.071809 0.071809 0.143617 + 0.063830 0.063830 0.127660 + 0.055851 0.055851 0.111702 + 0.047872 0.047872 0.095745 + 0.039894 0.039894 0.079787 + 0.031915 0.031915 0.063830 + 0.023936 0.023936 0.047872 + 0.015957 0.015957 0.031915 + 0.007979 0.007979 0.015957 + 0.000000 0.000000 0.000000 + 0.013158 0.013158 0.013158 + 0.026316 0.026316 0.026316 + 0.039474 0.039474 0.039474 + 0.052632 0.052632 0.052632 + 0.065789 0.065789 0.065789 + 0.078947 0.078947 0.078947 + 0.092105 0.092105 0.092105 + 0.105263 0.105263 0.105263 + 0.118421 0.118421 0.118421 + 0.131579 0.131579 0.131579 + 0.144737 0.144737 0.144737 + 0.157895 0.157895 0.157895 + 0.171053 0.171053 0.171053 + 0.184211 0.184211 0.184211 + 0.197368 0.197368 0.197368 + 0.210526 0.210526 0.210526 + 0.223684 0.223684 0.223684 + 0.236842 0.236842 0.236842 + 0.250000 0.250000 0.250000 + 0.263158 0.263158 0.263158 + 0.276316 0.276316 0.276316 + 0.289474 0.289474 0.289474 + 0.302632 0.302632 0.302632 + 0.315789 0.315789 0.315789 + 0.328947 0.328947 0.328947 + 0.342105 0.342105 0.342105 + 0.355263 0.355263 0.355263 + 0.368421 0.368421 0.368421 + 0.381579 0.381579 0.381579 + 0.394737 0.394737 0.394737 + 0.407895 0.407895 0.407895 + 0.421053 0.421053 0.421053 + 0.434211 0.434211 0.434211 + 0.447368 0.447368 0.447368 + 0.460526 0.460526 0.460526 + 0.473684 0.473684 0.473684 + 0.486842 0.486842 0.486842 + 0.500000 0.500000 0.500000 + 0.500000 0.491935 0.508065 + 0.500000 0.483871 0.516129 + 0.500000 0.475806 0.524194 + 0.500000 0.467742 0.532258 + 0.500000 0.459677 0.540323 + 0.500000 0.451613 0.548387 + 0.500000 0.443548 0.556452 + 0.500000 0.435484 0.564516 + 0.500000 0.427419 0.572581 + 0.500000 0.419355 0.580645 + 0.500000 0.411290 0.588710 + 0.500000 0.403226 0.596774 + 0.500000 0.395161 0.604839 + 0.500000 0.387097 0.612903 + 0.500000 0.379032 0.620968 + 0.500000 0.370968 0.629032 + 0.500000 0.362903 0.637097 + 0.500000 0.354839 0.645161 + 0.500000 0.346774 0.653226 + 0.500000 0.338710 0.661290 + 0.500000 0.330645 0.669355 + 0.500000 0.322581 0.677419 + 0.500000 0.314516 0.685484 + 0.500000 0.306452 0.693548 + 0.500000 0.298387 0.701613 + 0.500000 0.290323 0.709677 + 0.500000 0.282258 0.717742 + 0.500000 0.274194 0.725806 + 0.500000 0.266129 0.733871 + 0.500000 0.258065 0.741935 + 0.500000 0.250000 0.750000 + 0.500000 0.238095 0.738095 + 0.500000 0.226190 0.726190 + 0.500000 0.214286 0.714286 + 0.500000 0.202381 0.702381 + 0.500000 0.190476 0.690476 + 0.500000 0.178571 0.678571 + 0.500000 0.166667 0.666667 + 0.500000 0.154762 0.654762 + 0.500000 0.142857 0.642857 + 0.500000 0.130952 0.630952 + 0.500000 0.119048 0.619048 + 0.500000 0.107143 0.607143 + 0.500000 0.095238 0.595238 + 0.500000 0.083333 0.583333 + 0.500000 0.071429 0.571429 + 0.500000 0.059524 0.559524 + 0.500000 0.047619 0.547619 + 0.500000 0.035714 0.535714 + 0.500000 0.023810 0.523810 + 0.500000 0.011905 0.511905 + 0.500000 0.000000 0.500000 + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/shell.out b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/shell.out new file mode 100644 index 000000000..c008fa8ae --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-71c1f02ecae91d94ec7acef098056d4b/shell.out @@ -0,0 +1,21 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-3 + k-point list type: path + Number of k points: 198 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Fermi energy correction for insulators: + Fermi energy in bands.* files has been set to the maximal + value determined in the band structure calculation and + the calculation of the underlying density, respectively. + + Note: Band structure data (together with different weights) is also stored in the banddos.hdf file. + A convenient way of extracting and plotting the data from that file is by making use of the + masci-tools (https://pypi.org/project/masci-tools/). + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/shell.out b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back2_data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/shell.out rename to tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out rename to tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/band.gnu b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/band.gnu new file mode 100644 index 000000000..11ff8f8e7 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/band.gnu @@ -0,0 +1,25 @@ +set terminal postscript enhanced color "Times-Roman" 20 +set xlabel "" +set ylabel "E - E_F (eV)" +set nokey +set title "alpha Si" +set arrow from 0.00000, -9.0 to 0.00000, 5.0 nohead +set arrow from 0.21495, -9.0 to 0.21495, 5.0 nohead +set arrow from 0.85980, -9.0 to 0.85980, 5.0 nohead +set arrow from 1.38631, -9.0 to 1.38631, 5.0 nohead +set arrow from 1.81621, -9.0 to 1.81621, 5.0 nohead +set arrow from 2.12020, -9.0 to 2.12020, 5.0 nohead +set arrow from 2.72817, -9.0 to 2.72817, 5.0 nohead +set arrow from 0.00000, 0.0 to 2.72817, 0.0 nohead lt 3 +set xtics ("X" 0.00000, \ + "K" 0.21495, \ + " " 0.85980, \ + "L" 1.38631, \ + "W" 1.81621, \ + "X" 2.12020, \ + " " 2.72817 ) +set label "G" at 0.85980, -9.65 center font "Symbol,20" +set label "G" at 2.72817, -9.65 center font "Symbol,20" +set ytics -8,2,4 +plot [0: 2.72818] [-9:5] \ +"bands.1" using 1:($2+0.00) w p pt 7 ps 0.5 diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/banddos.hdf b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/banddos.hdf new file mode 100644 index 000000000..55700a6aa Binary files /dev/null and b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/banddos.hdf differ diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/bands.1 b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/bands.1 new file mode 100644 index 000000000..74652b610 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/bands.1 @@ -0,0 +1,1680 @@ + 0.000000000 -7.750686727 + 0.011313135 -7.751340655 + 0.022626269 -7.753321064 + 0.033939404 -7.756691948 + 0.045252539 -7.761545469 + 0.056565673 -7.768014991 + 0.067878808 -7.776270746 + 0.079191943 -7.786517453 + 0.090505077 -7.798993271 + 0.101818212 -7.813965394 + 0.113131347 -7.831725412 + 0.124444481 -7.852582753 + 0.135757616 -7.876856288 + 0.147070750 -7.904864032 + 0.158383885 -7.936911136 + 0.169697020 -7.973276602 + 0.181010154 -8.014199483 + 0.192323289 -8.059865592 + 0.203636424 -8.110395888 + 0.214949558 -8.165865091 + 0.226464713 -8.227305359 + 0.237979868 -8.293657259 + 0.249495023 -8.364780708 + 0.261010178 -8.440375492 + 0.272525333 -8.520120143 + 0.284040488 -8.603619519 + 0.295555643 -8.690475009 + 0.307070798 -8.780257343 + 0.318585953 -8.872522738 + 0.330101108 -8.966860271 + 0.341616262 -9.062841017 + 0.353131417 -9.160064324 + 0.364646572 -9.258151555 + 0.376161727 -9.356748514 + 0.387676882 -9.455526580 + 0.399192037 -9.554182829 + 0.410707192 -9.652439447 + 0.422222347 -9.750042636 + 0.433737502 -9.846761218 + 0.445252657 -9.942385065 + 0.456767812 -10.036729056 + 0.468282967 -10.129608576 + 0.479798121 -10.220871706 + 0.491313276 -10.310378926 + 0.502828431 -10.398000164 + 0.514343586 -10.483618660 + 0.525858741 -10.567128481 + 0.537373896 -10.648433458 + 0.548889051 -10.727446221 + 0.560404206 -10.804087339 + 0.571919361 -10.878284539 + 0.583434516 -10.949972021 + 0.594949671 -11.019089835 + 0.606464826 -11.085583333 + 0.617979980 -11.149402677 + 0.629495135 -11.210502407 + 0.641010290 -11.268841047 + 0.652525445 -11.324370958 + 0.664040600 -11.377077938 + 0.675555755 -11.426920030 + 0.687070910 -11.473868620 + 0.698586065 -11.517897699 + 0.710101220 -11.558983467 + 0.721616375 -11.597105020 + 0.733131530 -11.632240732 + 0.744646684 -11.664378113 + 0.756161839 -11.693498797 + 0.767676994 -11.719588273 + 0.779192149 -11.742636804 + 0.790707304 -11.762632747 + 0.802222459 -11.779567258 + 0.813737614 -11.793432744 + 0.825252769 -11.804223213 + 0.836767924 -11.811934000 + 0.848283079 -11.816561792 + 0.859798234 -11.818104609 + 0.871244250 -11.816580272 + 0.882690266 -11.812008020 + 0.894136282 -11.804390136 + 0.905582298 -11.793730452 + 0.917028314 -11.780034389 + 0.928474330 -11.763309012 + 0.939920346 -11.743562947 + 0.951366362 -11.720807181 + 0.962812378 -11.695054029 + 0.974258394 -11.666320771 + 0.985704410 -11.634619199 + 0.997150426 -11.599971087 + 1.008596442 -11.562401275 + 1.020042458 -11.521931661 + 1.031488474 -11.478589004 + 1.042934491 -11.432407439 + 1.054380507 -11.383423332 + 1.065826523 -11.331677851 + 1.077272539 -11.277217651 + 1.088718555 -11.220095688 + 1.100164571 -11.160372194 + 1.111610587 -11.098115848 + 1.123056603 -11.033405185 + 1.134502619 -10.966331049 + 1.145948635 -10.896995705 + 1.157394651 -10.825519748 + 1.168840667 -10.752042281 + 1.180286683 -10.676725403 + 1.191732699 -10.599758816 + 1.203178715 -10.521361414 + 1.214624731 -10.441804267 + 1.226070747 -10.361395540 + 1.237516763 -10.280506228 + 1.248962780 -10.199578811 + 1.260408796 -10.119141931 + 1.271854812 -10.039841756 + 1.283300828 -9.962403193 + 1.294746844 -9.887732272 + 1.306192860 -9.816877191 + 1.317638876 -9.751047230 + 1.329084892 -9.691603760 + 1.340530908 -9.640022795 + 1.351976924 -9.597819584 + 1.363422940 -9.566434423 + 1.374868956 -9.547066671 + 1.386314972 -9.540513827 + 1.397628107 -9.539021923 + 1.408941241 -9.534540643 + 1.420254376 -9.527085180 + 1.431567511 -9.516642208 + 1.442880645 -9.503237891 + 1.454193780 -9.486868332 + 1.465506915 -9.467541909 + 1.476820049 -9.445260107 + 1.488133184 -9.420052213 + 1.499446319 -9.391923103 + 1.510759453 -9.360893587 + 1.522072588 -9.326971788 + 1.533385723 -9.290182593 + 1.544698857 -9.250548711 + 1.556011992 -9.208093430 + 1.567325127 -9.162849323 + 1.578638261 -9.114846233 + 1.589951396 -9.064127690 + 1.601264531 -9.010717407 + 1.612577665 -8.954667235 + 1.623890800 -8.896026384 + 1.635203935 -8.834849814 + 1.646517069 -8.771198977 + 1.657830204 -8.705142683 + 1.669143338 -8.636778585 + 1.680456473 -8.566153355 + 1.691769608 -8.493383267 + 1.703082742 -8.418583126 + 1.714395877 -8.341870307 + 1.725709012 -8.263388682 + 1.737022146 -8.183297900 + 1.748335281 -8.101779299 + 1.759648416 -8.019039105 + 1.770961550 -7.935310043 + 1.782274685 -7.850863359 + 1.793587820 -7.766000910 + 1.804900954 -7.681067827 + 1.816214089 -7.596454703 + 1.827472777 -7.597029746 + 1.838731465 -7.598737798 + 1.849990154 -7.601550927 + 1.861248842 -7.605419914 + 1.872507530 -7.610277892 + 1.883766218 -7.616042231 + 1.895024906 -7.622616769 + 1.906283594 -7.629894263 + 1.917542283 -7.637758955 + 1.928800971 -7.646086003 + 1.940059659 -7.654769618 + 1.951318347 -7.663654441 + 1.962577035 -7.672627603 + 1.973835723 -7.681566301 + 1.985094412 -7.690352023 + 1.996353100 -7.698871878 + 2.007611788 -7.707019674 + 2.018870476 -7.714696778 + 2.030129164 -7.721812789 + 2.041387852 -7.728261827 + 2.052646541 -7.734019959 + 2.063905229 -7.738999593 + 2.075163917 -7.743134916 + 2.086422605 -7.746406885 + 2.097681293 -7.748768448 + 2.108939982 -7.750200358 + 2.120198670 -7.750686727 + 2.131669786 -7.893039171 + 2.143140902 -8.033503958 + 2.154612018 -8.172023181 + 2.166083135 -8.308529792 + 2.177554251 -8.442994333 + 2.189025367 -8.575356068 + 2.200496483 -8.705557733 + 2.211967600 -8.833555134 + 2.223438716 -8.959302008 + 2.234909832 -9.082753868 + 2.246380949 -9.203867973 + 2.257852065 -9.322603287 + 2.269323181 -9.438920447 + 2.280794297 -9.552781719 + 2.292265414 -9.664150955 + 2.303736530 -9.772993548 + 2.315207646 -9.879276391 + 2.326678762 -9.982967830 + 2.338149879 -10.084037615 + 2.349620995 -10.182456864 + 2.361092111 -10.278198007 + 2.372563227 -10.371230262 + 2.384034344 -10.461539654 + 2.395505460 -10.549093702 + 2.406976576 -10.633871700 + 2.418447692 -10.715852046 + 2.429918809 -10.795014212 + 2.441389925 -10.871338708 + 2.452861041 -10.944807049 + 2.464332157 -11.015401722 + 2.475803274 -11.083106153 + 2.487274390 -11.147904681 + 2.498745506 -11.209782524 + 2.510216622 -11.268724783 + 2.521687739 -11.324720418 + 2.533158855 -11.377750775 + 2.544629971 -11.427815207 + 2.556101087 -11.474897390 + 2.567572204 -11.518987328 + 2.579043320 -11.560075752 + 2.590514436 -11.598154105 + 2.601985552 -11.633214522 + 2.613456669 -11.665246941 + 2.624927785 -11.694250888 + 2.636398901 -11.720217312 + 2.647870017 -11.743141317 + 2.659341134 -11.763017765 + 2.670812250 -11.779842949 + 2.682283366 -11.793613533 + 2.693754482 -11.804326800 + 2.705225599 -11.811980637 + 2.716696715 -11.816573541 + 2.728167831 -11.818104609 + 0.000000000 -7.750686727 + 0.011313135 -7.749060981 + 0.022626269 -7.744205357 + 0.033939404 -7.736116756 + 0.045252539 -7.724793629 + 0.056565673 -7.710274169 + 0.067878808 -7.692487619 + 0.079191943 -7.671469951 + 0.090505077 -7.647223979 + 0.101818212 -7.619752037 + 0.113131347 -7.589056778 + 0.124444481 -7.555141185 + 0.135757616 -7.518008570 + 0.147070750 -7.477662580 + 0.158383885 -7.434107208 + 0.169697020 -7.387346794 + 0.181010154 -7.337386041 + 0.192323289 -7.284230015 + 0.203636424 -7.227884165 + 0.214949558 -7.168354325 + 0.226464713 -7.104482366 + 0.237979868 -7.037333574 + 0.249495023 -6.966915415 + 0.261010178 -6.893227454 + 0.272525333 -6.816282212 + 0.284040488 -6.736078054 + 0.295555643 -6.652638636 + 0.307070798 -6.565962030 + 0.318585953 -6.476059710 + 0.330101108 -6.382951119 + 0.341616262 -6.286644649 + 0.353131417 -6.187153322 + 0.364646572 -6.084491006 + 0.376161727 -5.978672482 + 0.387676882 -5.869713528 + 0.399192037 -5.757631004 + 0.410707192 -5.642442966 + 0.422222347 -5.524168781 + 0.433737502 -5.402829268 + 0.445252657 -5.278446864 + 0.456767812 -5.151060106 + 0.468282967 -5.020666909 + 0.479798121 -4.887309898 + 0.491313276 -4.751020184 + 0.502828431 -4.611831800 + 0.514343586 -4.469782121 + 0.525858741 -4.324912350 + 0.537373896 -4.177268111 + 0.548889051 -4.026900150 + 0.560404206 -3.873865184 + 0.571919361 -3.718226929 + 0.583434516 -3.560057355 + 0.594949671 -3.399438218 + 0.606464826 -3.236462966 + 0.617979980 -3.071239088 + 0.629495135 -2.903891079 + 0.641010290 -2.734564161 + 0.652525445 -2.563318202 + 0.664040600 -2.390573555 + 0.675555755 -2.216464549 + 0.687070910 -2.041282532 + 0.698586065 -1.865382010 + 0.710101220 -1.689187864 + 0.721616375 -1.513260984 + 0.733131530 -1.338238354 + 0.744646684 -1.165077332 + 0.756161839 -0.994768633 + 0.767676994 -0.828755765 + 0.779192149 -0.668859877 + 0.790707304 -0.517434013 + 0.802222459 -0.377492375 + 0.813737614 -0.252810008 + 0.825252769 -0.147909181 + 0.836767924 -0.067793344 + 0.848283079 -0.017286815 + 0.859798234 0.000000000 + 0.871244250 -0.019049390 + 0.882690266 -0.074723138 + 0.894136282 -0.163101952 + 0.905582298 -0.278976960 + 0.917028314 -0.416979010 + 0.928474330 -0.572281665 + 0.939920346 -0.740857225 + 0.951366362 -0.919532923 + 0.962812378 -1.105787560 + 0.974258394 -1.297744261 + 0.985704410 -1.493740342 + 0.997150426 -1.692648826 + 1.008596442 -1.893558361 + 1.020042458 -2.095638704 + 1.031488474 -2.298251841 + 1.042934491 -2.500899105 + 1.054380507 -2.703136969 + 1.065826523 -2.904584125 + 1.077272539 -3.104907036 + 1.088718555 -3.303808646 + 1.100164571 -3.501019351 + 1.111610587 -3.696289580 + 1.123056603 -3.889383495 + 1.134502619 -4.080078391 + 1.145948635 -4.268138818 + 1.157394651 -4.453343975 + 1.168840667 -4.635460088 + 1.180286683 -4.814240887 + 1.191732699 -4.989421634 + 1.203178715 -5.160712232 + 1.214624731 -5.327789846 + 1.226070747 -5.490288712 + 1.237516763 -5.647789881 + 1.248962780 -5.799808015 + 1.260408796 -5.945776244 + 1.271854812 -6.085035196 + 1.283300828 -6.216788678 + 1.294746844 -6.340122670 + 1.306192860 -6.453969607 + 1.317638876 -6.557098264 + 1.329084892 -6.648130270 + 1.340530908 -6.725575449 + 1.351976924 -6.787907117 + 1.363422940 -6.833686193 + 1.374868956 -6.861707736 + 1.386314972 -6.871138439 + 1.397628107 -6.870388074 + 1.408941241 -6.868144669 + 1.420254376 -6.864426949 + 1.431567511 -6.859284885 + 1.442880645 -6.852779977 + 1.454193780 -6.844986132 + 1.465506915 -6.836002024 + 1.476820049 -6.825935503 + 1.488133184 -6.814958624 + 1.499446319 -6.803231683 + 1.510759453 -6.790958738 + 1.522072588 -6.778378135 + 1.533385723 -6.765766544 + 1.544698857 -6.753443009 + 1.556011992 -6.741772968 + 1.567325127 -6.731171827 + 1.578638261 -6.722110533 + 1.589951396 -6.715102810 + 1.601264531 -6.710721135 + 1.612577665 -6.709576786 + 1.623890800 -6.712308775 + 1.635203935 -6.719562620 + 1.646517069 -6.731961327 + 1.657830204 -6.750069768 + 1.669143338 -6.774357733 + 1.680456473 -6.805153573 + 1.691769608 -6.842619196 + 1.703082742 -6.886756777 + 1.714395877 -6.937358668 + 1.725709012 -6.994064728 + 1.737022146 -7.056378723 + 1.748335281 -7.123707653 + 1.759648416 -7.195401078 + 1.770961550 -7.270786616 + 1.782274685 -7.349199652 + 1.793587820 -7.430003586 + 1.804900954 -7.512604160 + 1.816214089 -7.596454703 + 1.827472777 -7.597029746 + 1.838731465 -7.598737798 + 1.849990154 -7.601550927 + 1.861248842 -7.605419914 + 1.872507530 -7.610277892 + 1.883766218 -7.616042231 + 1.895024906 -7.622616769 + 1.906283594 -7.629894263 + 1.917542283 -7.637758955 + 1.928800971 -7.646086003 + 1.940059659 -7.654769618 + 1.951318347 -7.663654441 + 1.962577035 -7.672627603 + 1.973835723 -7.681566301 + 1.985094412 -7.690352023 + 1.996353100 -7.698871878 + 2.007611788 -7.707019674 + 2.018870476 -7.714696778 + 2.030129164 -7.721812789 + 2.041387852 -7.728261827 + 2.052646541 -7.734019959 + 2.063905229 -7.738999593 + 2.075163917 -7.743134916 + 2.086422605 -7.746406885 + 2.097681293 -7.748768448 + 2.108939982 -7.750200358 + 2.120198670 -7.750686727 + 2.131669786 -7.606497055 + 2.143140902 -7.460546075 + 2.154612018 -7.312889178 + 2.166083135 -7.163587003 + 2.177554251 -7.012712709 + 2.189025367 -6.860330503 + 2.200496483 -6.706507340 + 2.211967600 -6.551313944 + 2.223438716 -6.394821280 + 2.234909832 -6.237101266 + 2.246380949 -6.078226598 + 2.257852065 -5.918270581 + 2.269323181 -5.757306937 + 2.280794297 -5.595409630 + 2.292265414 -5.432652678 + 2.303736530 -5.269109992 + 2.315207646 -5.104855224 + 2.326678762 -4.939961647 + 2.338149879 -4.774502080 + 2.349620995 -4.608548865 + 2.361092111 -4.442173908 + 2.372563227 -4.275448814 + 2.384034344 -4.108445343 + 2.395505460 -3.941235040 + 2.406976576 -3.773890664 + 2.418447692 -3.606486364 + 2.429918809 -3.439098687 + 2.441389925 -3.271807742 + 2.452861041 -3.104698655 + 2.464332157 -2.937863384 + 2.475803274 -2.771402970 + 2.487274390 -2.605430307 + 2.498745506 -2.440073556 + 2.510216622 -2.275455314 + 2.521687739 -2.111795670 + 2.533158855 -1.949254918 + 2.544629971 -1.788117074 + 2.556101087 -1.628651751 + 2.567572204 -1.471211091 + 2.579043320 -1.316223450 + 2.590514436 -1.164165463 + 2.601985552 -1.015774712 + 2.613456669 -0.871783295 + 2.624927785 -0.733167033 + 2.636398901 -0.601098862 + 2.647870017 -0.477006500 + 2.659341134 -0.362594675 + 2.670812250 -0.259851780 + 2.682283366 -0.171014605 + 2.693754482 -0.098465563 + 2.705225599 -0.044541694 + 2.716696715 -0.011258943 + 2.728167831 0.000000000 + 0.000000000 -2.796625625 + 0.011313135 -2.806720985 + 0.022626269 -2.836487540 + 0.033939404 -2.884267527 + 0.045252539 -2.947657661 + 0.056565673 -3.023845567 + 0.067878808 -3.109923116 + 0.079191943 -3.203094592 + 0.090505077 -3.300814445 + 0.101818212 -3.400821138 + 0.113131347 -3.501139532 + 0.124444481 -3.600057621 + 0.135757616 -3.696096100 + 0.147070750 -3.787979381 + 0.158383885 -3.874611957 + 0.169697020 -3.955061114 + 0.181010154 -4.028545371 + 0.192323289 -4.094427111 + 0.203636424 -4.152207547 + 0.214949558 -4.201523900 + 0.226464713 -4.242782123 + 0.237979868 -4.274871777 + 0.249495023 -4.297854653 + 0.261010178 -4.311798473 + 0.272525333 -4.316915639 + 0.284040488 -4.313395459 + 0.295555643 -4.301608956 + 0.307070798 -4.281863507 + 0.318585953 -4.254530330 + 0.330101108 -4.219989238 + 0.341616262 -4.178608839 + 0.353131417 -4.130753949 + 0.364646572 -4.076777074 + 0.376161727 -4.017015312 + 0.387676882 -3.951788726 + 0.399192037 -3.881399858 + 0.410707192 -3.806134083 + 0.422222347 -3.726260573 + 0.433737502 -3.642033683 + 0.445252657 -3.553694596 + 0.456767812 -3.461481710 + 0.468282967 -3.365598212 + 0.479798121 -3.266263714 + 0.491313276 -3.163689258 + 0.502828431 -3.058076987 + 0.514343586 -2.949629185 + 0.525858741 -2.838548568 + 0.537373896 -2.725040293 + 0.548889051 -2.609314018 + 0.560404206 -2.491586023 + 0.571919361 -2.372081423 + 0.583434516 -2.251036502 + 0.594949671 -2.128701187 + 0.606464826 -2.005341721 + 0.617979980 -1.881243527 + 0.629495135 -1.756714344 + 0.641010290 -1.632087624 + 0.652525445 -1.507648384 + 0.664040600 -1.383951872 + 0.675555755 -1.261351561 + 0.687070910 -1.140324225 + 0.698586065 -1.021394134 + 0.710101220 -0.905131049 + 0.721616375 -0.792184363 + 0.733131530 -0.683226219 + 0.744646684 -0.579056764 + 0.756161839 -0.480475242 + 0.767676994 -0.388287584 + 0.779192149 -0.303634484 + 0.790707304 -0.227413028 + 0.802222459 -0.160666431 + 0.813737614 -0.104336713 + 0.825252769 -0.059382847 + 0.836767924 -0.026621023 + 0.848283079 -0.006690461 + 0.859798234 0.000000000 + 0.871244250 -0.002653467 + 0.882690266 -0.010551465 + 0.894136282 -0.023511815 + 0.905582298 -0.041246755 + 0.917028314 -0.063383819 + 0.928474330 -0.089490142 + 0.939920346 -0.119057406 + 0.951366362 -0.151686490 + 0.962812378 -0.186854839 + 0.974258394 -0.224154440 + 0.985704410 -0.263051134 + 0.997150426 -0.303194720 + 1.008596442 -0.344263587 + 1.020042458 -0.385849380 + 1.031488474 -0.427694615 + 1.042934491 -0.469542650 + 1.054380507 -0.511164273 + 1.065826523 -0.552358027 + 1.077272539 -0.592947434 + 1.088718555 -0.632778320 + 1.100164571 -0.671716316 + 1.111610587 -0.709644563 + 1.123056603 -0.746461640 + 1.134502619 -0.782146445 + 1.145948635 -0.816490737 + 1.157394651 -0.849494647 + 1.168840667 -0.881101926 + 1.180286683 -0.911264359 + 1.191732699 -0.939940766 + 1.203178715 -0.967096105 + 1.214624731 -0.992700691 + 1.226070747 -1.016729499 + 1.237516763 -1.039161552 + 1.248962780 -1.059979371 + 1.260408796 -1.079168492 + 1.271854812 -1.096782692 + 1.283300828 -1.112682837 + 1.294746844 -1.126921345 + 1.306192860 -1.139499411 + 1.317638876 -1.150408343 + 1.329084892 -1.159644318 + 1.340530908 -1.167204419 + 1.351976924 -1.173086470 + 1.363422940 -1.177299739 + 1.374868956 -1.179821705 + 1.386314972 -1.180662425 + 1.397628107 -1.195289425 + 1.408941241 -1.238105480 + 1.420254376 -1.306255601 + 1.431567511 -1.395761236 + 1.442880645 -1.502497416 + 1.454193780 -1.622461535 + 1.465506915 -1.752217798 + 1.476820049 -1.888925209 + 1.488133184 -2.030203707 + 1.499446319 -2.174166774 + 1.510759453 -2.319254065 + 1.522072588 -2.464131013 + 1.533385723 -2.607676374 + 1.544698857 -2.748890140 + 1.556011992 -2.886855210 + 1.567325127 -3.020724714 + 1.578638261 -3.149666531 + 1.589951396 -3.272869483 + 1.601264531 -3.389517633 + 1.612577665 -3.498804079 + 1.623890800 -3.599926459 + 1.635203935 -3.692104942 + 1.646517069 -3.774606584 + 1.657830204 -3.846777309 + 1.669143338 -3.908089575 + 1.680456473 -3.958132193 + 1.691769608 -3.996695015 + 1.703082742 -4.023792837 + 1.714395877 -4.039581781 + 1.725709012 -4.044421792 + 1.737022146 -4.038811746 + 1.748335281 -4.023356888 + 1.759648416 -3.998729256 + 1.770961550 -3.965618234 + 1.782274685 -3.924756005 + 1.793587820 -3.876814898 + 1.804900954 -3.822448139 + 1.816214089 -3.762259755 + 1.827472777 -3.759659838 + 1.838731465 -3.751838771 + 1.849990154 -3.738871016 + 1.861248842 -3.720856975 + 1.872507530 -3.697936640 + 1.883766218 -3.670289213 + 1.895024906 -3.638132890 + 1.906283594 -3.601724943 + 1.917542283 -3.561362303 + 1.928800971 -3.517380713 + 1.940059659 -3.470167393 + 1.951318347 -3.420142354 + 1.962577035 -3.367783640 + 1.973835723 -3.313621459 + 1.985094412 -3.258245488 + 1.996353100 -3.202310361 + 2.007611788 -3.146540650 + 2.018870476 -3.091734213 + 2.030129164 -3.038762294 + 2.041387852 -2.988560220 + 2.052646541 -2.942129813 + 2.063905229 -2.900491984 + 2.075163917 -2.864665264 + 2.086422605 -2.835612178 + 2.097681293 -2.814178893 + 2.108939982 -2.801034520 + 2.120198670 -2.796625625 + 2.131669786 -2.795238613 + 2.143140902 -2.791086605 + 2.154612018 -2.784168091 + 2.166083135 -2.774459091 + 2.177554251 -2.762016843 + 2.189025367 -2.746820538 + 2.200496483 -2.728873966 + 2.211967600 -2.708185770 + 2.223438716 -2.684764514 + 2.234909832 -2.658620073 + 2.246380949 -2.629763708 + 2.257852065 -2.598208141 + 2.269323181 -2.563967660 + 2.280794297 -2.527058219 + 2.292265414 -2.487497576 + 2.303736530 -2.445305435 + 2.315207646 -2.400503619 + 2.326678762 -2.353116267 + 2.338149879 -2.303170063 + 2.349620995 -2.250694500 + 2.361092111 -2.195722189 + 2.372563227 -2.138274863 + 2.384034344 -2.078421282 + 2.395505460 -2.016191215 + 2.406976576 -1.951634190 + 2.418447692 -1.884805180 + 2.429918809 -1.815765611 + 2.441389925 -1.744584321 + 2.452861041 -1.671338709 + 2.464332157 -1.596116114 + 2.475803274 -1.519015469 + 2.487274390 -1.440149312 + 2.498745506 -1.359646218 + 2.510216622 -1.277602731 + 2.521687739 -1.194291462 + 2.533158855 -1.109770218 + 2.544629971 -1.024444264 + 2.556101087 -0.938495335 + 2.567572204 -0.852239600 + 2.579043320 -0.766050335 + 2.590514436 -0.680369749 + 2.601985552 -0.595722932 + 2.613456669 -0.512661334 + 2.624927785 -0.432071545 + 2.636398901 -0.354753274 + 2.647870017 -0.281790813 + 2.659341134 -0.214242192 + 2.670812250 -0.153480947 + 2.682283366 -0.100932866 + 2.693754482 -0.058058368 + 2.705225599 -0.026238556 + 2.716696715 -0.006627895 + 2.728167831 0.000000000 + 0.000000000 -2.796625625 + 0.011313135 -2.795432132 + 0.022626269 -2.791852723 + 0.033939404 -2.785890614 + 0.045252539 -2.777551180 + 0.056565673 -2.766842062 + 0.067878808 -2.753772877 + 0.079191943 -2.738355765 + 0.090505077 -2.720605105 + 0.101818212 -2.700537666 + 0.113131347 -2.678172694 + 0.124444481 -2.653531998 + 0.135757616 -2.626640051 + 0.147070750 -2.597524112 + 0.158383885 -2.566214345 + 0.169697020 -2.532743967 + 0.181010154 -2.497149394 + 0.192323289 -2.459470414 + 0.203636424 -2.419750362 + 0.214949558 -2.378036316 + 0.226464713 -2.333542458 + 0.237979868 -2.287077204 + 0.249495023 -2.238776832 + 0.261010178 -2.188652743 + 0.272525333 -2.136780879 + 0.284040488 -2.083234402 + 0.295555643 -2.028101567 + 0.307070798 -1.971472179 + 0.318585953 -1.913435684 + 0.330101108 -1.854111689 + 0.341616262 -1.793602897 + 0.353131417 -1.732027112 + 0.364646572 -1.669509431 + 0.376161727 -1.606182360 + 0.387676882 -1.542185852 + 0.399192037 -1.477667263 + 0.410707192 -1.412781185 + 0.422222347 -1.347689157 + 0.433737502 -1.282559213 + 0.445252657 -1.217565259 + 0.456767812 -1.152890748 + 0.468282967 -1.088709243 + 0.479798121 -1.025211322 + 0.491313276 -0.962583954 + 0.502828431 -0.901013637 + 0.514343586 -0.840684453 + 0.525858741 -0.781775955 + 0.537373896 -0.724460905 + 0.548889051 -0.668902935 + 0.560404206 -0.615254211 + 0.571919361 -0.563653168 + 0.583434516 -0.514222426 + 0.594949671 -0.467066967 + 0.606464826 -0.422272672 + 0.617979980 -0.379905289 + 0.629495135 -0.340009887 + 0.641010290 -0.302610842 + 0.652525445 -0.267581930 + 0.664040600 -0.235177231 + 0.675555755 -0.205225113 + 0.687070910 -0.177677206 + 0.698586065 -0.152471610 + 0.710101220 -0.129535351 + 0.721616375 -0.108786960 + 0.733131530 -0.090078721 + 0.744646684 -0.073552962 + 0.756161839 -0.058843708 + 0.767676994 -0.045954265 + 0.779192149 -0.034817705 + 0.790707304 -0.025343389 + 0.802222459 -0.017458383 + 0.813737614 -0.011098587 + 0.825252769 -0.006209946 + 0.836767924 -0.002749427 + 0.848283079 -0.000685768 + 0.859798234 0.000000000 + 0.871244250 -0.002653467 + 0.882690266 -0.010551465 + 0.894136282 -0.023511815 + 0.905582298 -0.041246755 + 0.917028314 -0.063383819 + 0.928474330 -0.089490142 + 0.939920346 -0.119057406 + 0.951366362 -0.151686490 + 0.962812378 -0.186854839 + 0.974258394 -0.224154440 + 0.985704410 -0.263051134 + 0.997150426 -0.303194720 + 1.008596442 -0.344263587 + 1.020042458 -0.385849380 + 1.031488474 -0.427694615 + 1.042934491 -0.469542650 + 1.054380507 -0.511164273 + 1.065826523 -0.552358027 + 1.077272539 -0.592947434 + 1.088718555 -0.632778320 + 1.100164571 -0.671716316 + 1.111610587 -0.709644563 + 1.123056603 -0.746461640 + 1.134502619 -0.782146445 + 1.145948635 -0.816490737 + 1.157394651 -0.849494647 + 1.168840667 -0.881101926 + 1.180286683 -0.911264359 + 1.191732699 -0.939940766 + 1.203178715 -0.967096105 + 1.214624731 -0.992700691 + 1.226070747 -1.016729499 + 1.237516763 -1.039161552 + 1.248962780 -1.059979371 + 1.260408796 -1.079168492 + 1.271854812 -1.096782692 + 1.283300828 -1.112682837 + 1.294746844 -1.126921345 + 1.306192860 -1.139499411 + 1.317638876 -1.150408343 + 1.329084892 -1.159644318 + 1.340530908 -1.167204419 + 1.351976924 -1.173086470 + 1.363422940 -1.177299739 + 1.374868956 -1.179821705 + 1.386314972 -1.180662425 + 1.397628107 -1.183427294 + 1.408941241 -1.191689031 + 1.420254376 -1.205510525 + 1.431567511 -1.224809300 + 1.442880645 -1.249648472 + 1.454193780 -1.279957949 + 1.465506915 -1.315691783 + 1.476820049 -1.356781611 + 1.488133184 -1.403134253 + 1.499446319 -1.454624784 + 1.510759453 -1.511129587 + 1.522072588 -1.572391597 + 1.533385723 -1.638214846 + 1.544698857 -1.708339180 + 1.556011992 -1.782473573 + 1.567325127 -1.860300646 + 1.578638261 -1.941496064 + 1.589951396 -2.025675380 + 1.601264531 -2.112474558 + 1.612577665 -2.201519425 + 1.623890800 -2.292427231 + 1.635203935 -2.384814600 + 1.646517069 -2.478300246 + 1.657830204 -2.572506891 + 1.669143338 -2.667065795 + 1.680456473 -2.761603735 + 1.691769608 -2.855762319 + 1.703082742 -2.949218156 + 1.714395877 -3.041548989 + 1.725709012 -3.132433277 + 1.737022146 -3.221513664 + 1.748335281 -3.308426899 + 1.759648416 -3.392800030 + 1.770961550 -3.474245328 + 1.782274685 -3.552358748 + 1.793587820 -3.626710392 + 1.804900954 -3.696842331 + 1.816214089 -3.762259755 + 1.827472777 -3.759659838 + 1.838731465 -3.751838771 + 1.849990154 -3.738871016 + 1.861248842 -3.720856975 + 1.872507530 -3.697936640 + 1.883766218 -3.670289213 + 1.895024906 -3.638132890 + 1.906283594 -3.601724943 + 1.917542283 -3.561362303 + 1.928800971 -3.517380713 + 1.940059659 -3.470167393 + 1.951318347 -3.420142354 + 1.962577035 -3.367783640 + 1.973835723 -3.313621459 + 1.985094412 -3.258245488 + 1.996353100 -3.202310361 + 2.007611788 -3.146540650 + 2.018870476 -3.091734213 + 2.030129164 -3.038762294 + 2.041387852 -2.988560220 + 2.052646541 -2.942129813 + 2.063905229 -2.900491984 + 2.075163917 -2.864665264 + 2.086422605 -2.835612178 + 2.097681293 -2.814178893 + 2.108939982 -2.801034520 + 2.120198670 -2.796625625 + 2.131669786 -2.795238613 + 2.143140902 -2.791086605 + 2.154612018 -2.784168091 + 2.166083135 -2.774459091 + 2.177554251 -2.762016843 + 2.189025367 -2.746820538 + 2.200496483 -2.728873966 + 2.211967600 -2.708185770 + 2.223438716 -2.684764514 + 2.234909832 -2.658620073 + 2.246380949 -2.629763708 + 2.257852065 -2.598208141 + 2.269323181 -2.563967660 + 2.280794297 -2.527058219 + 2.292265414 -2.487497576 + 2.303736530 -2.445305435 + 2.315207646 -2.400503619 + 2.326678762 -2.353116267 + 2.338149879 -2.303170063 + 2.349620995 -2.250694500 + 2.361092111 -2.195722189 + 2.372563227 -2.138274863 + 2.384034344 -2.078421282 + 2.395505460 -2.016191215 + 2.406976576 -1.951634190 + 2.418447692 -1.884805180 + 2.429918809 -1.815765611 + 2.441389925 -1.744584321 + 2.452861041 -1.671338709 + 2.464332157 -1.596116114 + 2.475803274 -1.519015469 + 2.487274390 -1.440149312 + 2.498745506 -1.359646218 + 2.510216622 -1.277602731 + 2.521687739 -1.194291462 + 2.533158855 -1.109770218 + 2.544629971 -1.024444264 + 2.556101087 -0.938495335 + 2.567572204 -0.852239600 + 2.579043320 -0.766050335 + 2.590514436 -0.680369749 + 2.601985552 -0.595722932 + 2.613456669 -0.512661334 + 2.624927785 -0.432071545 + 2.636398901 -0.354753274 + 2.647870017 -0.281790813 + 2.659341134 -0.214242192 + 2.670812250 -0.153480947 + 2.682283366 -0.100932866 + 2.693754482 -0.058058368 + 2.705225599 -0.026238556 + 2.716696715 -0.006627895 + 2.728167831 0.000000000 + 0.000000000 0.754061584 + 0.011313135 0.755450061 + 0.022626269 0.759650056 + 0.033939404 0.766508302 + 0.045252539 0.776103016 + 0.056565673 0.788406118 + 0.067878808 0.803441982 + 0.079191943 0.821188037 + 0.090505077 0.841624468 + 0.101818212 0.864733395 + 0.113131347 0.890494133 + 0.124444481 0.918883023 + 0.135757616 0.949873231 + 0.147070750 0.983434522 + 0.158383885 1.019532991 + 0.169697020 1.058130762 + 0.181010154 1.099185644 + 0.192323289 1.142650731 + 0.203636424 1.188473954 + 0.214949558 1.236597570 + 0.226464713 1.287890796 + 0.237979868 1.341848314 + 0.249495023 1.397527392 + 0.261010178 1.455272976 + 0.272525333 1.514977564 + 0.284040488 1.576585911 + 0.295555643 1.639808642 + 0.307070798 1.704664686 + 0.318585953 1.770961810 + 0.330101108 1.838490507 + 0.341616262 1.907072506 + 0.353131417 1.976490155 + 0.364646572 2.046501110 + 0.376161727 2.116835867 + 0.387676882 2.187195348 + 0.399192037 2.257248694 + 0.410707192 2.326631523 + 0.422222347 2.394945015 + 0.433737502 2.461756271 + 0.445252657 2.526600553 + 0.456767812 2.588970545 + 0.468282967 2.648386820 + 0.479798121 2.704315972 + 0.491313276 2.756249583 + 0.502828431 2.803708800 + 0.514343586 2.846267696 + 0.525858741 2.883577790 + 0.537373896 2.915390976 + 0.548889051 2.941577661 + 0.560404206 2.962137150 + 0.571919361 2.977198336 + 0.583434516 2.987010371 + 0.594949671 2.991924700 + 0.606464826 2.992371160 + 0.617979980 2.988831441 + 0.629495135 2.981812956 + 0.641010290 2.971825366 + 0.652525445 2.959499757 + 0.664040600 2.945005654 + 0.675555755 2.928910912 + 0.687070910 2.911576179 + 0.698586065 2.865862527 + 0.710101220 2.823036773 + 0.721616375 2.783370199 + 0.733131530 2.746908705 + 0.744646684 2.713440196 + 0.756161839 2.683268535 + 0.767676994 2.656267391 + 0.779192149 2.632437708 + 0.790707304 2.611781819 + 0.802222459 2.594301236 + 0.813737614 2.579997228 + 0.825252769 2.568870826 + 0.836767924 2.560922828 + 0.848283079 2.556153803 + 0.859798234 2.554564091 + 0.871244250 2.558439490 + 0.882690266 2.569984505 + 0.894136282 2.587500376 + 0.905582298 2.597558841 + 0.917028314 2.599366567 + 0.928474330 2.592200390 + 0.939920346 2.577106429 + 0.951366362 2.555118439 + 0.962812378 2.527713461 + 0.974258394 2.495991433 + 0.985704410 2.460865710 + 0.997150426 2.423076207 + 1.008596442 2.383164679 + 1.020042458 2.341594892 + 1.031488474 2.299165494 + 1.042934491 2.256052454 + 1.054380507 2.212592958 + 1.065826523 2.169081470 + 1.077272539 2.125775851 + 1.088718555 2.082902295 + 1.100164571 2.040659395 + 1.111610587 1.999221585 + 1.123056603 1.958742084 + 1.134502619 1.919323013 + 1.145948635 1.881144882 + 1.157394651 1.844281256 + 1.168840667 1.808822969 + 1.180286683 1.774849577 + 1.191732699 1.742430683 + 1.203178715 1.711632331 + 1.214624731 1.682496917 + 1.226070747 1.655076097 + 1.237516763 1.629410032 + 1.248962780 1.605533545 + 1.260408796 1.583476740 + 1.271854812 1.563249713 + 1.283300828 1.544905156 + 1.294746844 1.528519484 + 1.306192860 1.513962949 + 1.317638876 1.501322805 + 1.329084892 1.490610217 + 1.340530908 1.481834264 + 1.351976924 1.475002127 + 1.363422940 1.470119193 + 1.374868956 1.467116742 + 1.386314972 1.466138827 + 1.397628107 1.479868715 + 1.408941241 1.519872117 + 1.420254376 1.582863655 + 1.431567511 1.664287399 + 1.442880645 1.759028243 + 1.454193780 1.862198748 + 1.465506915 1.969425530 + 1.476820049 2.077180344 + 1.488133184 2.182613819 + 1.499446319 2.284036458 + 1.510759453 2.380536736 + 1.522072588 2.472051468 + 1.533385723 2.558931984 + 1.544698857 2.641878628 + 1.556011992 2.721748210 + 1.567325127 2.799332883 + 1.578638261 2.875357425 + 1.589951396 2.950667253 + 1.601264531 3.025777030 + 1.612577665 3.101157480 + 1.623890800 3.177196399 + 1.635203935 3.228329533 + 1.646517069 3.264732253 + 1.657830204 3.306118146 + 1.669143338 3.352368349 + 1.680456473 3.403365351 + 1.691769608 3.459027822 + 1.703082742 3.519035941 + 1.714395877 3.583337513 + 1.725709012 3.651702177 + 1.737022146 3.723886908 + 1.748335281 3.799583950 + 1.759648416 3.878377159 + 1.770961550 3.959671229 + 1.782274685 4.042493365 + 1.793587820 4.125218171 + 1.804900954 4.204818815 + 1.816214089 4.275380805 + 1.827472777 4.211164478 + 1.838731465 4.064204948 + 1.849990154 3.886111081 + 1.861248842 3.697411064 + 1.872507530 3.505663223 + 1.883766218 3.314128433 + 1.895024906 3.124479400 + 1.906283594 2.937723446 + 1.917542283 2.754563700 + 1.928800971 2.575561504 + 1.940059659 2.401135283 + 1.951318347 2.231915512 + 1.962577035 2.068311159 + 1.973835723 1.910837195 + 1.985094412 1.760051999 + 1.996353100 1.616569310 + 2.007611788 1.481067708 + 2.018870476 1.354297173 + 2.030129164 1.237081508 + 2.041387852 1.130332133 + 2.052646541 1.034966842 + 2.063905229 0.951989670 + 2.075163917 0.882394277 + 2.086422605 0.827099518 + 2.097681293 0.786938707 + 2.108939982 0.762403231 + 2.120198670 0.754061584 + 2.131669786 0.722306895 + 2.143140902 0.694653300 + 2.154612018 0.671058769 + 2.166083135 0.651739352 + 2.177554251 0.636123231 + 2.189025367 0.624424360 + 2.200496483 0.616595231 + 2.211967600 0.612584574 + 2.223438716 0.612340584 + 2.234909832 0.615810068 + 2.246380949 0.622938328 + 2.257852065 0.633668997 + 2.269323181 0.647943852 + 2.280794297 0.665702583 + 2.292265414 0.686882537 + 2.303736530 0.711418411 + 2.315207646 0.739241907 + 2.326678762 0.770281345 + 2.338149879 0.804461217 + 2.349620995 0.841701687 + 2.361092111 0.881918032 + 2.372563227 0.925027753 + 2.384034344 0.970837362 + 2.395505460 1.019410949 + 2.406976576 1.070558754 + 2.418447692 1.124160339 + 2.429918809 1.180085172 + 2.441389925 1.238191356 + 2.452861041 1.298324210 + 2.464332157 1.360314686 + 2.475803274 1.423977616 + 2.487274390 1.489109786 + 2.498745506 1.555487832 + 2.510216622 1.622976892 + 2.521687739 1.691080452 + 2.533158855 1.759736651 + 2.544629971 1.828374881 + 2.556101087 1.896756703 + 2.567572204 1.964487439 + 2.579043320 2.031136208 + 2.590514436 2.096235002 + 2.601985552 2.159278928 + 2.613456669 2.219761762 + 2.624927785 2.277046799 + 2.636398901 2.330570834 + 2.647870017 2.379570973 + 2.659341134 2.423735015 + 2.670812250 2.462322745 + 2.682283366 2.494775525 + 2.693754482 2.520592887 + 2.705225599 2.539355240 + 2.716696715 2.550745032 + 2.728167831 2.554564091 + 0.000000000 0.754061584 + 0.011313135 0.769322302 + 0.022626269 0.814174363 + 0.033939404 0.887002994 + 0.045252539 0.985584647 + 0.056565673 1.107228189 + 0.067878808 1.249175849 + 0.079191943 1.408825011 + 0.090505077 1.583838721 + 0.101818212 1.772192637 + 0.113131347 1.972167237 + 0.124444481 2.182316982 + 0.135757616 2.401430126 + 0.147070750 2.628487605 + 0.158383885 2.862624829 + 0.169697020 3.103097511 + 0.181010154 3.349251047 + 0.192323289 3.600491945 + 0.203636424 3.856258825 + 0.214949558 4.115927664 + 0.226464713 4.383848836 + 0.237979868 4.654561442 + 0.249495023 4.926742365 + 0.261010178 5.198971418 + 0.272525333 5.468093883 + 0.284040488 5.728663312 + 0.295555643 5.964540565 + 0.307070798 6.136827208 + 0.318585953 6.001512245 + 0.330101108 5.859990870 + 0.341616262 5.721094939 + 0.353131417 5.584871693 + 0.364646572 5.451363779 + 0.376161727 5.320609827 + 0.387676882 5.192644927 + 0.399192037 5.067501040 + 0.410707192 4.945207350 + 0.422222347 4.825790565 + 0.433737502 4.709275176 + 0.445252657 4.595683686 + 0.456767812 4.484984352 + 0.468282967 4.377302846 + 0.479798121 4.272621679 + 0.491313276 4.170917913 + 0.502828431 4.072226925 + 0.514343586 3.976562658 + 0.525858741 3.883938035 + 0.537373896 3.794365040 + 0.548889051 3.707854795 + 0.560404206 3.624417625 + 0.571919361 3.544063117 + 0.583434516 3.466800179 + 0.594949671 3.392637080 + 0.606464826 3.321581503 + 0.617979980 3.253640580 + 0.629495135 3.188820926 + 0.641010290 3.127128677 + 0.652525445 3.068683380 + 0.664040600 3.013258729 + 0.675555755 2.960977448 + 0.687070910 2.911844010 + 0.698586065 2.893299921 + 0.710101220 2.874382964 + 0.721616375 2.854823438 + 0.733131530 2.834757682 + 0.744646684 2.813899261 + 0.756161839 2.778085701 + 0.767676994 2.735424537 + 0.779192149 2.696254001 + 0.790707304 2.660951856 + 0.802222459 2.629807182 + 0.813737614 2.603548218 + 0.825252769 2.582506432 + 0.836767924 2.567113242 + 0.848283079 2.557721673 + 0.859798234 2.554564091 + 0.871244250 2.558439490 + 0.882690266 2.569984505 + 0.894136282 2.588960370 + 0.905582298 2.614984204 + 0.917028314 2.647548713 + 0.928474330 2.686044946 + 0.939920346 2.729868033 + 0.951366362 2.778105854 + 0.962812378 2.830051062 + 0.974258394 2.884854080 + 0.985704410 2.941736647 + 0.997150426 2.999814116 + 1.008596442 3.058217509 + 1.020042458 3.116093063 + 1.031488474 3.172598474 + 1.042934491 3.226897859 + 1.054380507 3.278204974 + 1.065826523 3.325797145 + 1.077272539 3.369040223 + 1.088718555 3.407414006 + 1.100164571 3.440534957 + 1.111610587 3.468172737 + 1.123056603 3.490257694 + 1.134502619 3.506561488 + 1.145948635 3.517920872 + 1.157394651 3.524401155 + 1.168840667 3.526451521 + 1.180286683 3.524586720 + 1.191732699 3.519359095 + 1.203178715 3.511334033 + 1.214624731 3.501070049 + 1.226070747 3.489103796 + 1.237516763 3.475939695 + 1.248962780 3.462043481 + 1.260408796 3.447838842 + 1.271854812 3.433355679 + 1.283300828 3.419632156 + 1.294746844 3.406696464 + 1.306192860 3.394643860 + 1.317638876 3.383776524 + 1.329084892 3.374280550 + 1.340530908 3.366309550 + 1.351976924 3.359986543 + 1.363422940 3.355358101 + 1.374868956 3.352573847 + 1.386314972 3.351643692 + 1.397628107 3.349035449 + 1.408941241 3.341498793 + 1.420254376 3.329120814 + 1.431567511 3.312803542 + 1.442880645 3.293101771 + 1.454193780 3.271063844 + 1.465506915 3.247672728 + 1.476820049 3.223925069 + 1.488133184 3.200769944 + 1.499446319 3.179102884 + 1.510759453 3.159573913 + 1.522072588 3.143190991 + 1.533385723 3.130393571 + 1.544698857 3.121669898 + 1.556011992 3.117694798 + 1.567325127 3.118172567 + 1.578638261 3.123564756 + 1.589951396 3.134121593 + 1.601264531 3.149871149 + 1.612577665 3.170837481 + 1.623890800 3.197006295 + 1.635203935 3.254200992 + 1.646517069 3.332407704 + 1.657830204 3.411989659 + 1.669143338 3.493059131 + 1.680456473 3.575674081 + 1.691769608 3.659847782 + 1.703082742 3.745388580 + 1.714395877 3.832210524 + 1.725709012 3.919887745 + 1.737022146 4.007744330 + 1.748335281 4.094559453 + 1.759648416 4.178033649 + 1.770961550 4.253644342 + 1.782274685 4.312471667 + 1.793587820 4.340135059 + 1.804900954 4.325624165 + 1.816214089 4.275380805 + 1.827472777 4.211164478 + 1.838731465 4.064204948 + 1.849990154 3.886111081 + 1.861248842 3.697411064 + 1.872507530 3.505663223 + 1.883766218 3.314128433 + 1.895024906 3.124479400 + 1.906283594 2.937723446 + 1.917542283 2.754563700 + 1.928800971 2.575561504 + 1.940059659 2.401135283 + 1.951318347 2.231915512 + 1.962577035 2.068311159 + 1.973835723 1.910837195 + 1.985094412 1.760051999 + 1.996353100 1.616569310 + 2.007611788 1.481067708 + 2.018870476 1.354297173 + 2.030129164 1.237081508 + 2.041387852 1.130332133 + 2.052646541 1.034966842 + 2.063905229 0.951989670 + 2.075163917 0.882394277 + 2.086422605 0.827099518 + 2.097681293 0.786938707 + 2.108939982 0.762403231 + 2.120198670 0.754061584 + 2.131669786 0.790202738 + 2.143140902 0.830291247 + 2.154612018 0.874606836 + 2.166083135 0.923292409 + 2.177554251 0.976170896 + 2.189025367 1.033357668 + 2.200496483 1.094926206 + 2.211967600 1.160879418 + 2.223438716 1.231237617 + 2.234909832 1.306015816 + 2.246380949 1.385222829 + 2.257852065 1.468860210 + 2.269323181 1.556921014 + 2.280794297 1.649388338 + 2.292265414 1.746233588 + 2.303736530 1.847414415 + 2.315207646 1.952872228 + 2.326678762 2.062529177 + 2.338149879 2.176284436 + 2.349620995 2.294009585 + 2.361092111 2.415542775 + 2.372563227 2.540681270 + 2.384034344 2.669078099 + 2.395505460 2.800602533 + 2.406976576 2.934766335 + 2.418447692 3.071069507 + 2.429918809 3.208877273 + 2.441389925 3.347376585 + 2.452861041 3.485515825 + 2.464332157 3.621921517 + 2.475803274 3.754785451 + 2.487274390 3.881718784 + 2.498745506 3.999583119 + 2.510216622 4.104422349 + 2.521687739 4.191152192 + 2.533158855 4.202653706 + 2.544629971 4.056639522 + 2.556101087 3.913517768 + 2.567572204 3.773629388 + 2.579043320 3.637372624 + 2.590514436 3.505214523 + 2.601985552 3.377704574 + 2.613456669 3.255541273 + 2.624927785 3.139381703 + 2.636398901 3.030176001 + 2.647870017 2.928773259 + 2.659341134 2.836755917 + 2.670812250 2.755262177 + 2.682283366 2.685731692 + 2.693754482 2.629636435 + 2.705225599 2.588366625 + 2.716696715 2.563083313 + 2.728167831 2.554564091 + 0.000000000 9.944696920 + 0.011313135 9.928335171 + 0.022626269 9.880587142 + 0.033939404 9.804997079 + 0.045252539 9.706250191 + 0.056565673 9.589141496 + 0.067878808 9.457945725 + 0.079191943 9.316186260 + 0.090505077 9.166646135 + 0.101818212 9.011479553 + 0.113131347 8.852343249 + 0.124444481 8.690513777 + 0.135757616 8.526981424 + 0.147070750 8.362521711 + 0.158383885 8.197748569 + 0.169697020 8.033153549 + 0.181010154 7.869134695 + 0.192323289 7.706017909 + 0.203636424 7.544072845 + 0.214949558 7.383155489 + 0.226464713 7.221437910 + 0.237979868 7.061525982 + 0.249495023 6.903521637 + 0.261010178 6.747603865 + 0.272525333 6.593760654 + 0.284040488 6.442357273 + 0.295555643 6.292201787 + 0.307070798 6.145592723 + 0.318585953 6.189609146 + 0.330101108 6.137007248 + 0.341616262 6.036765630 + 0.353131417 5.918727075 + 0.364646572 5.794082569 + 0.376161727 5.667368709 + 0.387676882 5.540682235 + 0.399192037 5.415106353 + 0.410707192 5.291251209 + 0.422222347 5.169483969 + 0.433737502 5.050036875 + 0.445252657 4.933062245 + 0.456767812 4.818417515 + 0.468282967 4.706657292 + 0.479798121 4.597609100 + 0.491313276 4.491258108 + 0.502828431 4.387647014 + 0.514343586 4.286784885 + 0.525858741 4.188673259 + 0.537373896 4.093307407 + 0.548889051 4.000677225 + 0.560404206 3.910767911 + 0.571919361 3.823560492 + 0.583434516 3.739032305 + 0.594949671 3.657157485 + 0.606464826 3.577907525 + 0.617979980 3.501251974 + 0.629495135 3.427159358 + 0.641010290 3.355598398 + 0.652525445 3.286873560 + 0.664040600 3.220285484 + 0.675555755 3.156156129 + 0.687070910 3.094477262 + 0.698586065 3.035255672 + 0.710101220 2.978560577 + 0.721616375 2.924361275 + 0.733131530 2.872792515 + 0.744646684 2.823949352 + 0.756161839 2.792402170 + 0.767676994 2.769705578 + 0.779192149 2.745135052 + 0.790707304 2.717929690 + 0.802222459 2.687388818 + 0.813737614 2.653558632 + 0.825252769 2.618302376 + 0.836767924 2.586047621 + 0.848283079 2.562978552 + 0.859798234 2.554564091 + 0.871244250 2.559768832 + 0.882690266 2.572809490 + 0.894136282 2.588960370 + 0.905582298 2.614984204 + 0.917028314 2.647548713 + 0.928474330 2.686044946 + 0.939920346 2.729868033 + 0.951366362 2.778105854 + 0.962812378 2.830051062 + 0.974258394 2.884854080 + 0.985704410 2.941736647 + 0.997150426 2.999814116 + 1.008596442 3.058217509 + 1.020042458 3.116093063 + 1.031488474 3.172598474 + 1.042934491 3.226897859 + 1.054380507 3.278204974 + 1.065826523 3.325797145 + 1.077272539 3.369040223 + 1.088718555 3.407414006 + 1.100164571 3.440534957 + 1.111610587 3.468172737 + 1.123056603 3.490257694 + 1.134502619 3.506561488 + 1.145948635 3.517920872 + 1.157394651 3.524401155 + 1.168840667 3.526451521 + 1.180286683 3.524586720 + 1.191732699 3.519359095 + 1.203178715 3.511334033 + 1.214624731 3.501070049 + 1.226070747 3.489103796 + 1.237516763 3.475939695 + 1.248962780 3.462043481 + 1.260408796 3.447838842 + 1.271854812 3.433355679 + 1.283300828 3.419632156 + 1.294746844 3.406696464 + 1.306192860 3.394643860 + 1.317638876 3.383776524 + 1.329084892 3.374280550 + 1.340530908 3.366309550 + 1.351976924 3.359986543 + 1.363422940 3.355358101 + 1.374868956 3.352573847 + 1.386314972 3.351643692 + 1.397628107 3.357447564 + 1.408941241 3.375047726 + 1.420254376 3.404804196 + 1.431567511 3.447705398 + 1.442880645 3.504043257 + 1.454193780 3.575143278 + 1.465506915 3.662013334 + 1.476820049 3.765321403 + 1.488133184 3.885849651 + 1.499446319 4.023423257 + 1.510759453 4.177490406 + 1.522072588 4.347052110 + 1.533385723 4.530786047 + 1.544698857 4.727221527 + 1.556011992 4.935485938 + 1.567325127 5.152973379 + 1.578638261 5.378950627 + 1.589951396 5.612252679 + 1.601264531 5.851814047 + 1.612577665 6.096392856 + 1.623890800 6.343492462 + 1.635203935 6.538647007 + 1.646517069 6.414272366 + 1.657830204 6.262480067 + 1.669143338 6.112417070 + 1.680456473 5.965544171 + 1.691769608 5.822440291 + 1.703082742 5.682852318 + 1.714395877 5.547840587 + 1.725709012 5.417627735 + 1.737022146 5.292982975 + 1.748335281 5.175205268 + 1.759648416 5.066660983 + 1.770961550 4.971945199 + 1.782274685 4.899999937 + 1.793587820 4.865266027 + 1.804900954 4.878794369 + 1.816214089 4.934339788 + 1.827472777 5.001270206 + 1.838731465 5.157003929 + 1.849990154 5.349731092 + 1.861248842 5.558934822 + 1.872507530 5.777072229 + 1.883766218 6.000901424 + 1.895024906 6.228771298 + 1.906283594 6.459697139 + 1.917542283 6.692996865 + 1.928800971 6.929003957 + 1.940059659 7.165367892 + 1.951318347 7.402665837 + 1.962577035 7.640255043 + 1.973835723 7.877495265 + 1.985094412 8.113595986 + 1.996353100 8.347539364 + 2.007611788 8.577968533 + 2.018870476 8.803023205 + 2.030129164 9.020104015 + 2.041387852 9.225949822 + 2.052646541 9.414879034 + 2.063905229 9.581034042 + 2.075163917 9.718351348 + 2.086422605 9.822011628 + 2.097681293 9.892193496 + 2.108939982 9.931946593 + 2.120198670 9.944696920 + 2.131669786 9.909170488 + 2.143140902 9.815052415 + 2.154612018 9.684695019 + 2.166083135 9.534295172 + 2.177554251 9.372833500 + 2.189025367 9.204879495 + 2.200496483 9.033554869 + 2.211967600 8.860142087 + 2.223438716 8.685576214 + 2.234909832 8.510452889 + 2.246380949 8.335165672 + 2.257852065 8.159982684 + 2.269323181 7.985091447 + 2.280794297 7.810626312 + 2.292265414 7.636685928 + 2.303736530 7.463344800 + 2.315207646 7.290661212 + 2.326678762 7.118682866 + 2.338149879 6.947451011 + 2.349620995 6.777003588 + 2.361092111 6.607377696 + 2.372563227 6.438613640 + 2.384034344 6.270347060 + 2.395505460 6.103418895 + 2.406976576 5.937488108 + 2.418447692 5.772612684 + 2.429918809 5.608858729 + 2.441389925 5.446301721 + 2.452861041 5.285027843 + 2.464332157 5.125135444 + 2.475803274 4.966736702 + 2.487274390 4.809959571 + 2.498745506 4.654950082 + 2.510216622 4.502215759 + 2.521687739 4.351255493 + 2.533158855 4.202653706 + 2.544629971 4.056639522 + 2.556101087 3.913517768 + 2.567572204 3.773629388 + 2.579043320 3.637372624 + 2.590514436 3.505214523 + 2.601985552 3.377704574 + 2.613456669 3.255541273 + 2.624927785 3.139381703 + 2.636398901 3.030176001 + 2.647870017 2.928773259 + 2.659341134 2.836755917 + 2.670812250 2.755262177 + 2.682283366 2.685731692 + 2.693754482 2.629636435 + 2.705225599 2.588366625 + 2.716696715 2.563083313 + 2.728167831 2.554564091 diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/inp.xml b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/inp.xml new file mode 100644 index 000000000..f7e8eeed0 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/inp.xml @@ -0,0 +1,620 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/juDFT_times.json b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/juDFT_times.json new file mode 100644 index 000000000..b3fa082af --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/juDFT_times.json @@ -0,0 +1,532 @@ +{ + "timername" : "Total Run", + "totaltime" : 6.69579, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 7.9502E-02, + "mintime" : 7.9502E-02, + "maxtime" : 7.9502E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 1.5729E-03, + "mintime" : 1.5729E-03, + "maxtime" : 1.5729E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 3.5162E-04, + "mintime" : 3.5162E-04, + "maxtime" : 3.5162E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 1.5278E-02, + "mintime" : 1.5278E-02, + "maxtime" : 1.5278E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 1.5275E-02, + "mintime" : 1.5275E-02, + "maxtime" : 1.5275E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 1.3474E-03, + "mintime" : 1.3474E-03, + "maxtime" : 1.3474E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 1.3358E-03, + "mintime" : 1.3358E-03, + "maxtime" : 1.3358E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 7.0331E-04, + "mintime" : 7.0331E-04, + "maxtime" : 7.0331E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 6.61242, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 0.41832, + "mintime" : 0.41832, + "maxtime" : 0.41832, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 2.7000E-02, + "mintime" : 2.7000E-02, + "maxtime" : 2.7000E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.0362E-02, + "mintime" : 2.0362E-02, + "maxtime" : 2.0362E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 6.6261E-03, + "mintime" : 6.6261E-03, + "maxtime" : 6.6261E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.0110E-06, + "mintime" : 3.0110E-06, + "maxtime" : 3.0110E-06, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 2.5293E-02, + "mintime" : 2.5293E-02, + "maxtime" : 2.5293E-02, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.10057, + "mintime" : 0.10057, + "maxtime" : 0.10057, + "ncalls" : 1 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.15870, + "mintime" : 0.15870, + "maxtime" : 0.15870, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.1766E-04, + "mintime" : 2.1766E-04, + "maxtime" : 2.1766E-04, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 6.4411E-02, + "mintime" : 6.4411E-02, + "maxtime" : 6.4411E-02, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 4.0000E-07, + "mintime" : 4.0000E-07, + "maxtime" : 4.0000E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 8.1319E-02, + "mintime" : 3.0616E-03, + "maxtime" : 7.8258E-02, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.9011E-07, + "mintime" : 6.9011E-07, + "maxtime" : 6.9011E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.10662, + "mintime" : 0.10662, + "maxtime" : 0.10662, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.3963E-04, + "mintime" : 6.3963E-04, + "maxtime" : 6.3963E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 1.8312E-02, + "mintime" : 1.8312E-02, + "maxtime" : 1.8312E-02, + "ncalls" : 1 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 2.7369E-03, + "mintime" : 6.8143E-04, + "maxtime" : 6.8787E-04, + "ncalls" : 4 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 2.8703E-06, + "mintime" : 2.8703E-06, + "maxtime" : 2.8703E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 4.93787, + "mintime" : 4.93787, + "maxtime" : 4.93787, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 4.93787, + "mintime" : 4.93787, + "maxtime" : 4.93787, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 7.3036E-02, + "mintime" : 7.3036E-02, + "maxtime" : 7.3036E-02, + "ncalls" : 1 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.1597E-03, + "mintime" : 1.1597E-03, + "maxtime" : 1.1597E-03, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 9.2329E-02, + "mintime" : 1.3997E-04, + "maxtime" : 2.6198E-02, + "ncalls" : 240 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 2.56719, + "mintime" : 5.2407E-03, + "maxtime" : 4.0557E-02, + "ncalls" : 240, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.0920E-02, + "mintime" : 2.0281E-05, + "maxtime" : 6.7572E-05, + "ncalls" : 240 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.13225, + "mintime" : 1.5375E-04, + "maxtime" : 3.0004E-02, + "ncalls" : 240 + }, + { + "timername" : "MT part", + "totaltime" : 2.41287, + "mintime" : 4.9963E-03, + "maxtime" : 4.0309E-02, + "ncalls" : 240, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 8.5897E-03, + "mintime" : 2.6051E-05, + "maxtime" : 7.3872E-05, + "ncalls" : 240 + }, + { + "timername" : "spherical setup", + "totaltime" : 0.61764, + "mintime" : 8.0382E-04, + "maxtime" : 3.2138E-02, + "ncalls" : 240 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 1.78500, + "mintime" : 4.1050E-03, + "maxtime" : 3.8873E-02, + "ncalls" : 240 + }, + { + "timername" : "LO setup", + "totaltime" : 5.4684E-05, + "mintime" : 1.6997E-07, + "maxtime" : 6.4028E-07, + "ncalls" : 240 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 7.2547E-03, + "mintime" : 2.5261E-05, + "maxtime" : 6.6832E-05, + "ncalls" : 240, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.4767E-03, + "mintime" : 1.2080E-05, + "maxtime" : 4.6382E-05, + "ncalls" : 240 + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.1157E-04, + "mintime" : 1.2992E-07, + "maxtime" : 3.7998E-07, + "ncalls" : 480 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 2.20058, + "mintime" : 5.5286E-03, + "maxtime" : 4.0216E-02, + "ncalls" : 240, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.3230E-03, + "mintime" : 4.9802E-06, + "maxtime" : 8.7908E-06, + "ncalls" : 240 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.3287E-04, + "mintime" : 1.2992E-07, + "maxtime" : 8.7698E-06, + "ncalls" : 720 + }, + { + "timername" : "EV output", + "totaltime" : 2.1730E-03, + "mintime" : 6.7512E-06, + "maxtime" : 1.7691E-05, + "ncalls" : 240, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 2.0720E-03, + "mintime" : 6.4196E-06, + "maxtime" : 1.7140E-05, + "ncalls" : 240 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 2.0444E-03, + "mintime" : 2.0444E-03, + "maxtime" : 2.0444E-03, + "ncalls" : 1 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 1.25490, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 1.24842, + "mintime" : 1.24842, + "maxtime" : 1.24842, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 6.2206E-04, + "mintime" : 6.2206E-04, + "maxtime" : 6.2206E-04, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 7.1813E-02, + "mintime" : 1.2930E-04, + "maxtime" : 3.4115E-02, + "ncalls" : 240 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 7.6259E-04, + "mintime" : 1.1101E-06, + "maxtime" : 5.7300E-06, + "ncalls" : 240 + }, + { + "timername" : "IO (read)", + "totaltime" : 4.5720E-04, + "mintime" : 1.2699E-06, + "maxtime" : 3.7602E-06, + "ncalls" : 240 + }, + { + "timername" : "abcof", + "totaltime" : 0.14871, + "mintime" : 5.5388E-04, + "maxtime" : 9.8832E-04, + "ncalls" : 240, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 1.6804E-02, + "mintime" : 2.6651E-05, + "maxtime" : 7.8822E-05, + "ncalls" : 480 + }, + { + "timername" : "fill work array", + "totaltime" : 1.3480E-03, + "mintime" : 4.1509E-06, + "maxtime" : 8.6310E-06, + "ncalls" : 240 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 3.6634E-02, + "mintime" : 1.1677E-04, + "maxtime" : 2.1881E-04, + "ncalls" : 240 + }, + { + "timername" : "gemm", + "totaltime" : 8.9516E-02, + "mintime" : 3.1804E-04, + "maxtime" : 6.2333E-04, + "ncalls" : 240 + }, + { + "timername" : "local orbitals", + "totaltime" : 5.3093E-05, + "mintime" : 1.9977E-07, + "maxtime" : 4.4983E-07, + "ncalls" : 240 + }, + { + "timername" : "invsym atoms", + "totaltime" : 1.8121E-03, + "mintime" : 5.5097E-06, + "maxtime" : 9.8399E-06, + "ncalls" : 240 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 1.1235E-03, + "mintime" : 4.3898E-06, + "maxtime" : 1.1081E-05, + "ncalls" : 240 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 8.4694E-04, + "mintime" : 3.3998E-06, + "maxtime" : 5.6103E-06, + "ncalls" : 240 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 2.7332E-02, + "mintime" : 1.0481E-04, + "maxtime" : 2.2065E-04, + "ncalls" : 240 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 1.3697E-04, + "mintime" : 4.1025E-07, + "maxtime" : 1.9697E-06, + "ncalls" : 240 + }, + { + "timername" : "pwden", + "totaltime" : 0.98878, + "mintime" : 1.4988E-03, + "maxtime" : 0.14399, + "ncalls" : 240 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.1469E-03, + "mintime" : 1.1469E-03, + "maxtime" : 1.1469E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "cdngen: dos", + "totaltime" : 3.8227E-03, + "mintime" : 3.8227E-03, + "maxtime" : 3.8227E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 1.3601E-03, + "mintime" : 1.3601E-03, + "maxtime" : 1.3601E-03, + "ncalls" : 1 + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/out.error b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/out.error new file mode 100644 index 000000000..7276bcde4 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Charge density postprocessing done. + ***************************************** +Rank:0 used 0.152 0.031 GB/ 221076 kB diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/out.xml b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/out.xml new file mode 100644 index 000000000..24d60f01c --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/out.xml @@ -0,0 +1,908 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.500000 0.500000 1.000000 + 0.493421 0.493421 0.986842 + 0.486842 0.486842 0.973684 + 0.480263 0.480263 0.960526 + 0.473684 0.473684 0.947368 + 0.467105 0.467105 0.934211 + 0.460526 0.460526 0.921053 + 0.453947 0.453947 0.907895 + 0.447368 0.447368 0.894737 + 0.440789 0.440789 0.881579 + 0.434211 0.434211 0.868421 + 0.427632 0.427632 0.855263 + 0.421053 0.421053 0.842105 + 0.414474 0.414474 0.828947 + 0.407895 0.407895 0.815789 + 0.401316 0.401316 0.802632 + 0.394737 0.394737 0.789474 + 0.388158 0.388158 0.776316 + 0.381579 0.381579 0.763158 + 0.375000 0.375000 0.750000 + 0.368304 0.368304 0.736607 + 0.361607 0.361607 0.723214 + 0.354911 0.354911 0.709821 + 0.348214 0.348214 0.696429 + 0.341518 0.341518 0.683036 + 0.334821 0.334821 0.669643 + 0.328125 0.328125 0.656250 + 0.321429 0.321429 0.642857 + 0.314732 0.314732 0.629464 + 0.308036 0.308036 0.616071 + 0.301339 0.301339 0.602679 + 0.294643 0.294643 0.589286 + 0.287946 0.287946 0.575893 + 0.281250 0.281250 0.562500 + 0.274554 0.274554 0.549107 + 0.267857 0.267857 0.535714 + 0.261161 0.261161 0.522321 + 0.254464 0.254464 0.508929 + 0.247768 0.247768 0.495536 + 0.241071 0.241071 0.482143 + 0.234375 0.234375 0.468750 + 0.227679 0.227679 0.455357 + 0.220982 0.220982 0.441964 + 0.214286 0.214286 0.428571 + 0.207589 0.207589 0.415179 + 0.200893 0.200893 0.401786 + 0.194196 0.194196 0.388393 + 0.187500 0.187500 0.375000 + 0.180804 0.180804 0.361607 + 0.174107 0.174107 0.348214 + 0.167411 0.167411 0.334821 + 0.160714 0.160714 0.321429 + 0.154018 0.154018 0.308036 + 0.147321 0.147321 0.294643 + 0.140625 0.140625 0.281250 + 0.133929 0.133929 0.267857 + 0.127232 0.127232 0.254464 + 0.120536 0.120536 0.241071 + 0.113839 0.113839 0.227679 + 0.107143 0.107143 0.214286 + 0.100446 0.100446 0.200893 + 0.093750 0.093750 0.187500 + 0.087054 0.087054 0.174107 + 0.080357 0.080357 0.160714 + 0.073661 0.073661 0.147321 + 0.066964 0.066964 0.133929 + 0.060268 0.060268 0.120536 + 0.053571 0.053571 0.107143 + 0.046875 0.046875 0.093750 + 0.040179 0.040179 0.080357 + 0.033482 0.033482 0.066964 + 0.026786 0.026786 0.053571 + 0.020089 0.020089 0.040179 + 0.013393 0.013393 0.026786 + 0.006696 0.006696 0.013393 + 0.000000 0.000000 0.000000 + 0.010870 0.010870 0.010870 + 0.021739 0.021739 0.021739 + 0.032609 0.032609 0.032609 + 0.043478 0.043478 0.043478 + 0.054348 0.054348 0.054348 + 0.065217 0.065217 0.065217 + 0.076087 0.076087 0.076087 + 0.086957 0.086957 0.086957 + 0.097826 0.097826 0.097826 + 0.108696 0.108696 0.108696 + 0.119565 0.119565 0.119565 + 0.130435 0.130435 0.130435 + 0.141304 0.141304 0.141304 + 0.152174 0.152174 0.152174 + 0.163043 0.163043 0.163043 + 0.173913 0.173913 0.173913 + 0.184783 0.184783 0.184783 + 0.195652 0.195652 0.195652 + 0.206522 0.206522 0.206522 + 0.217391 0.217391 0.217391 + 0.228261 0.228261 0.228261 + 0.239130 0.239130 0.239130 + 0.250000 0.250000 0.250000 + 0.260870 0.260870 0.260870 + 0.271739 0.271739 0.271739 + 0.282609 0.282609 0.282609 + 0.293478 0.293478 0.293478 + 0.304348 0.304348 0.304348 + 0.315217 0.315217 0.315217 + 0.326087 0.326087 0.326087 + 0.336957 0.336957 0.336957 + 0.347826 0.347826 0.347826 + 0.358696 0.358696 0.358696 + 0.369565 0.369565 0.369565 + 0.380435 0.380435 0.380435 + 0.391304 0.391304 0.391304 + 0.402174 0.402174 0.402174 + 0.413043 0.413043 0.413043 + 0.423913 0.423913 0.423913 + 0.434783 0.434783 0.434783 + 0.445652 0.445652 0.445652 + 0.456522 0.456522 0.456522 + 0.467391 0.467391 0.467391 + 0.478261 0.478261 0.478261 + 0.489130 0.489130 0.489130 + 0.500000 0.500000 0.500000 + 0.500000 0.493421 0.506579 + 0.500000 0.486842 0.513158 + 0.500000 0.480263 0.519737 + 0.500000 0.473684 0.526316 + 0.500000 0.467105 0.532895 + 0.500000 0.460526 0.539474 + 0.500000 0.453947 0.546053 + 0.500000 0.447368 0.552632 + 0.500000 0.440789 0.559211 + 0.500000 0.434211 0.565789 + 0.500000 0.427632 0.572368 + 0.500000 0.421053 0.578947 + 0.500000 0.414474 0.585526 + 0.500000 0.407895 0.592105 + 0.500000 0.401316 0.598684 + 0.500000 0.394737 0.605263 + 0.500000 0.388158 0.611842 + 0.500000 0.381579 0.618421 + 0.500000 0.375000 0.625000 + 0.500000 0.368421 0.631579 + 0.500000 0.361842 0.638158 + 0.500000 0.355263 0.644737 + 0.500000 0.348684 0.651316 + 0.500000 0.342105 0.657895 + 0.500000 0.335526 0.664474 + 0.500000 0.328947 0.671053 + 0.500000 0.322368 0.677632 + 0.500000 0.315789 0.684211 + 0.500000 0.309211 0.690789 + 0.500000 0.302632 0.697368 + 0.500000 0.296053 0.703947 + 0.500000 0.289474 0.710526 + 0.500000 0.282895 0.717105 + 0.500000 0.276316 0.723684 + 0.500000 0.269737 0.730263 + 0.500000 0.263158 0.736842 + 0.500000 0.256579 0.743421 + 0.500000 0.250000 0.750000 + 0.500000 0.240741 0.740741 + 0.500000 0.231481 0.731481 + 0.500000 0.222222 0.722222 + 0.500000 0.212963 0.712963 + 0.500000 0.203704 0.703704 + 0.500000 0.194444 0.694444 + 0.500000 0.185185 0.685185 + 0.500000 0.175926 0.675926 + 0.500000 0.166667 0.666667 + 0.500000 0.157407 0.657407 + 0.500000 0.148148 0.648148 + 0.500000 0.138889 0.638889 + 0.500000 0.129630 0.629630 + 0.500000 0.120370 0.620370 + 0.500000 0.111111 0.611111 + 0.500000 0.101852 0.601852 + 0.500000 0.092593 0.592593 + 0.500000 0.083333 0.583333 + 0.500000 0.074074 0.574074 + 0.500000 0.064815 0.564815 + 0.500000 0.055556 0.555556 + 0.500000 0.046296 0.546296 + 0.500000 0.037037 0.537037 + 0.500000 0.027778 0.527778 + 0.500000 0.018519 0.518519 + 0.500000 0.009259 0.509259 + 0.500000 0.000000 0.500000 + 0.490566 0.000000 0.490566 + 0.481132 0.000000 0.481132 + 0.471698 0.000000 0.471698 + 0.462264 0.000000 0.462264 + 0.452830 0.000000 0.452830 + 0.443396 0.000000 0.443396 + 0.433962 0.000000 0.433962 + 0.424528 0.000000 0.424528 + 0.415094 0.000000 0.415094 + 0.405660 0.000000 0.405660 + 0.396226 0.000000 0.396226 + 0.386792 0.000000 0.386792 + 0.377358 0.000000 0.377358 + 0.367925 0.000000 0.367925 + 0.358491 0.000000 0.358491 + 0.349057 0.000000 0.349057 + 0.339623 0.000000 0.339623 + 0.330189 0.000000 0.330189 + 0.320755 0.000000 0.320755 + 0.311321 0.000000 0.311321 + 0.301887 0.000000 0.301887 + 0.292453 0.000000 0.292453 + 0.283019 0.000000 0.283019 + 0.273585 0.000000 0.273585 + 0.264151 0.000000 0.264151 + 0.254717 0.000000 0.254717 + 0.245283 0.000000 0.245283 + 0.235849 0.000000 0.235849 + 0.226415 0.000000 0.226415 + 0.216981 0.000000 0.216981 + 0.207547 0.000000 0.207547 + 0.198113 0.000000 0.198113 + 0.188679 0.000000 0.188679 + 0.179245 0.000000 0.179245 + 0.169811 0.000000 0.169811 + 0.160377 0.000000 0.160377 + 0.150943 0.000000 0.150943 + 0.141509 0.000000 0.141509 + 0.132075 0.000000 0.132075 + 0.122642 0.000000 0.122642 + 0.113208 0.000000 0.113208 + 0.103774 0.000000 0.103774 + 0.094340 0.000000 0.094340 + 0.084906 0.000000 0.084906 + 0.075472 0.000000 0.075472 + 0.066038 0.000000 0.066038 + 0.056604 0.000000 0.056604 + 0.047170 0.000000 0.047170 + 0.037736 0.000000 0.037736 + 0.028302 0.000000 0.028302 + 0.018868 0.000000 0.018868 + 0.009434 0.000000 0.009434 + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/shell.out b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/shell.out new file mode 100644 index 000000000..df3b57957 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8d768b2714bed1ea95fc63ab6419a9b7/shell.out @@ -0,0 +1,21 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: path-2 + k-point list type: path + Number of k points: 240 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Fermi energy correction for insulators: + Fermi energy in bands.* files has been set to the maximal + value determined in the band structure calculation and + the calculation of the underlying density, respectively. + + Note: Band structure data (together with different weights) is also stored in the banddos.hdf file. + A convenient way of extracting and plotting the data from that file is by making use of the + masci-tools (https://pypi.org/project/masci-tools/). + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/out.error b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-5129f061d3a7cdba78de73e5d407ed1b/out.error rename to tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/_scheduler-stderr.txt diff --git a/tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/out.error b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-6091815815005044f642e1ab38698ff5/out.error rename to tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/inp.xml b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/inp.xml new file mode 100644 index 000000000..d1032c8e0 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/inp.xml @@ -0,0 +1,448 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/juDFT_times.json b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/juDFT_times.json new file mode 100644 index 000000000..d48e7675d --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/juDFT_times.json @@ -0,0 +1,713 @@ +{ + "timername" : "Total Run", + "totaltime" : 374.33465, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 7.9201E-02, + "mintime" : 7.9201E-02, + "maxtime" : 7.9201E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 9.2359E-03, + "mintime" : 9.2359E-03, + "maxtime" : 9.2359E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 1.4945E-02, + "mintime" : 1.4945E-02, + "maxtime" : 1.4945E-02, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 3.2071E-05, + "mintime" : 3.2071E-05, + "maxtime" : 3.2071E-05, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 3.1191E-05, + "mintime" : 3.1191E-05, + "maxtime" : 3.1191E-05, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 1.15914, + "mintime" : 1.15914, + "maxtime" : 1.15914, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.60261, + "mintime" : 0.30047, + "maxtime" : 0.30214, + "ncalls" : 2 + }, + { + "timername" : "cdntot", + "totaltime" : 1.9993E-03, + "mintime" : 1.9993E-03, + "maxtime" : 1.9993E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 1.1097E-06, + "mintime" : 1.1097E-06, + "maxtime" : 1.1097E-06, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 3.6979E-02, + "mintime" : 3.6979E-02, + "maxtime" : 3.6979E-02, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 373.04639, + "mintime" : 22.45200, + "maxtime" : 23.75220, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 12.97011, + "mintime" : 0.75306, + "maxtime" : 1.03743, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.65447, + "mintime" : 2.7907E-02, + "maxtime" : 5.8680E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.49986, + "mintime" : 2.0478E-02, + "maxtime" : 4.9434E-02, + "ncalls" : 16 + }, + { + "timername" : "loop", + "totaltime" : 0.15414, + "mintime" : 7.2917E-03, + "maxtime" : 2.5553E-02, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Vacuum", + "totaltime" : 6.6582E-02, + "mintime" : 3.9902E-03, + "maxtime" : 5.5787E-03, + "ncalls" : 16 + }, + { + "timername" : "interstitial", + "totaltime" : 0.46958, + "mintime" : 2.4869E-02, + "maxtime" : 5.0602E-02, + "ncalls" : 16 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.21286, + "mintime" : 1.1904E-02, + "maxtime" : 2.7631E-02, + "ncalls" : 16 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.11953, + "mintime" : 2.2836E-03, + "maxtime" : 8.3834E-02, + "ncalls" : 16 + }, + { + "timername" : "Vxc in vacuum", + "totaltime" : 3.15026, + "mintime" : 0.18239, + "maxtime" : 0.23479, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "warp", + "totaltime" : 0.69391, + "mintime" : 1.4019E-02, + "maxtime" : 4.0932E-02, + "ncalls" : 32 + } + ] + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 1.02494, + "mintime" : 2.8696E-02, + "maxtime" : 0.23406, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.0378E-03, + "mintime" : 8.1482E-05, + "maxtime" : 1.8127E-04, + "ncalls" : 16 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.29020, + "mintime" : 7.2179E-03, + "maxtime" : 0.10313, + "ncalls" : 16 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 3.2899E-06, + "mintime" : 1.6019E-07, + "maxtime" : 3.5996E-07, + "ncalls" : 16 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.41511, + "mintime" : 2.2281E-03, + "maxtime" : 9.9232E-02, + "ncalls" : 32 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.2389E-06, + "mintime" : 2.3982E-07, + "maxtime" : 5.3970E-07, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 7.12993, + "mintime" : 0.41261, + "maxtime" : 0.48196, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.6681E-03, + "mintime" : 4.0430E-04, + "maxtime" : 4.3754E-04, + "ncalls" : 16 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 2.72220, + "mintime" : 4.5285E-02, + "maxtime" : 8.1024E-02, + "ncalls" : 48 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 1.14623, + "mintime" : 2.8407E-03, + "maxtime" : 3.0602E-02, + "ncalls" : 192 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 2.6882E-05, + "mintime" : 1.2498E-06, + "maxtime" : 2.3604E-06, + "ncalls" : 16 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 281.51553, + "mintime" : 17.12890, + "maxtime" : 17.83265, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 281.51552, + "mintime" : 17.12889, + "maxtime" : 17.83265, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 12.03147, + "mintime" : 0.69554, + "maxtime" : 0.77545, + "ncalls" : 16 + }, + { + "timername" : "tlmplm", + "totaltime" : 0.23707, + "mintime" : 1.4210E-02, + "maxtime" : 1.5647E-02, + "ncalls" : 16 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.77053, + "mintime" : 2.0387E-04, + "maxtime" : 1.0253E-02, + "ncalls" : 3072 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 82.59236, + "mintime" : 1.9161E-02, + "maxtime" : 5.0230E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.53087, + "mintime" : 9.6043E-05, + "maxtime" : 1.0099E-02, + "ncalls" : 3072 + }, + { + "timername" : "Interstitial part", + "totaltime" : 1.30986, + "mintime" : 3.3499E-04, + "maxtime" : 1.0023E-02, + "ncalls" : 3072 + }, + { + "timername" : "MT part", + "totaltime" : 59.56635, + "mintime" : 1.3805E-02, + "maxtime" : 4.2297E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.54330, + "mintime" : 2.9081E-05, + "maxtime" : 1.3973E-02, + "ncalls" : 9216 + }, + { + "timername" : "spherical setup", + "totaltime" : 19.27086, + "mintime" : 1.1348E-03, + "maxtime" : 2.0282E-02, + "ncalls" : 9216 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 35.97388, + "mintime" : 3.0220E-03, + "maxtime" : 2.4550E-02, + "ncalls" : 9216 + }, + { + "timername" : "LO setup", + "totaltime" : 3.73745, + "mintime" : 2.0563E-04, + "maxtime" : 1.8332E-02, + "ncalls" : 9216, + "subtimers": [ + { + "timername" : "hlomat", + "totaltime" : 2.52981, + "mintime" : 1.8009E-04, + "maxtime" : 1.8307E-02, + "ncalls" : 9216 + } + ] + } + ] + }, + { + "timername" : "Vacuum part", + "totaltime" : 20.22482, + "mintime" : 4.3741E-03, + "maxtime" : 2.6784E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "vacfun", + "totaltime" : 17.48134, + "mintime" : 1.8170E-03, + "maxtime" : 2.1776E-02, + "ncalls" : 6144 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 0.41316, + "mintime" : 9.6773E-05, + "maxtime" : 1.4031E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.24171, + "mintime" : 4.7561E-05, + "maxtime" : 1.3980E-02, + "ncalls" : 3072 + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.6361E-03, + "mintime" : 9.9652E-08, + "maxtime" : 7.1013E-07, + "ncalls" : 6144 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 185.77337, + "mintime" : 5.1374E-02, + "maxtime" : 8.6005E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 9.9948E-02, + "mintime" : 6.5798E-06, + "maxtime" : 9.9688E-03, + "ncalls" : 3072 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 1.8925E-03, + "mintime" : 1.2992E-07, + "maxtime" : 9.0012E-07, + "ncalls" : 9216 + }, + { + "timername" : "EV output", + "totaltime" : 8.7999E-02, + "mintime" : 2.2051E-05, + "maxtime" : 5.4111E-05, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 7.1324E-02, + "mintime" : 1.7010E-05, + "maxtime" : 4.8261E-05, + "ncalls" : 3072 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 9.7503E-02, + "mintime" : 5.3413E-03, + "maxtime" : 1.5879E-02, + "ncalls" : 16 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 74.92235, + "mintime" : 4.41610, + "maxtime" : 5.04560, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 64.13035, + "mintime" : 1.81009, + "maxtime" : 2.38499, + "ncalls" : 32, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 0.10134, + "mintime" : 2.9110E-03, + "maxtime" : 4.7506E-03, + "ncalls" : 32 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.83216, + "mintime" : 1.8085E-04, + "maxtime" : 3.4159E-02, + "ncalls" : 3072 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 0.12617, + "mintime" : 4.4196E-06, + "maxtime" : 2.5957E-02, + "ncalls" : 3072 + }, + { + "timername" : "IO (read)", + "totaltime" : 3.0100E-02, + "mintime" : 7.3798E-06, + "maxtime" : 2.0390E-05, + "ncalls" : 3072 + }, + { + "timername" : "abcof", + "totaltime" : 14.24959, + "mintime" : 2.8155E-03, + "maxtime" : 4.0375E-02, + "ncalls" : 3072, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.48383, + "mintime" : 2.8901E-05, + "maxtime" : 3.3968E-02, + "ncalls" : 9216 + }, + { + "timername" : "fill work array", + "totaltime" : 0.27906, + "mintime" : 7.6103E-06, + "maxtime" : 3.3939E-02, + "ncalls" : 9216 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 1.50967, + "mintime" : 8.0472E-05, + "maxtime" : 3.4104E-02, + "ncalls" : 9216 + }, + { + "timername" : "gemm", + "totaltime" : 11.74198, + "mintime" : 7.0923E-04, + "maxtime" : 3.5694E-02, + "ncalls" : 9216 + }, + { + "timername" : "local orbitals", + "totaltime" : 0.17898, + "mintime" : 8.0010E-06, + "maxtime" : 3.3950E-02, + "ncalls" : 9216 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 0.15973, + "mintime" : 3.0161E-05, + "maxtime" : 2.5966E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 5.2630E-02, + "mintime" : 7.2913E-06, + "maxtime" : 2.5924E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 4.01922, + "mintime" : 7.7900E-04, + "maxtime" : 3.5518E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 0.91370, + "mintime" : 1.9852E-04, + "maxtime" : 3.4355E-02, + "ncalls" : 3072 + }, + { + "timername" : "pwden", + "totaltime" : 27.84971, + "mintime" : 2.8483E-03, + "maxtime" : 0.11535, + "ncalls" : 3072 + }, + { + "timername" : "vacden", + "totaltime" : 15.18188, + "mintime" : 3.0166E-03, + "maxtime" : 3.9181E-02, + "ncalls" : 3072 + }, + { + "timername" : "cdnmt", + "totaltime" : 0.39000, + "mintime" : 9.2689E-03, + "maxtime" : 4.3308E-02, + "ncalls" : 32 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 0.17712, + "mintime" : 1.9050E-03, + "maxtime" : 3.0664E-02, + "ncalls" : 32 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 10.58263, + "mintime" : 0.62387, + "maxtime" : 0.69467, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 9.63550, + "mintime" : 0.26207, + "maxtime" : 0.35743, + "ncalls" : 32 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 7.4674E-03, + "mintime" : 3.2225E-04, + "maxtime" : 7.2532E-04, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 1.8965E-03, + "mintime" : 8.2383E-05, + "maxtime" : 1.9062E-04, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 3.48571, + "mintime" : 2.4807E-02, + "maxtime" : 0.54215, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 0.45302, + "mintime" : 1.0398E-02, + "maxtime" : 5.7213E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 2.7410E-05, + "mintime" : 4.2981E-07, + "maxtime" : 1.7960E-05, + "ncalls" : 16 + }, + { + "timername" : "metric", + "totaltime" : 0.10983, + "mintime" : 4.6385E-03, + "maxtime" : 2.7600E-02, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 2.82119, + "mintime" : 1.0967E-03, + "maxtime" : 0.47544, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 2.78140, + "mintime" : 8.1157E-03, + "maxtime" : 0.47020, + "ncalls" : 14, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 1.00918, + "mintime" : 5.4995E-07, + "maxtime" : 3.0520E-02, + "ncalls" : 92 + }, + { + "timername" : "metric", + "totaltime" : 0.51694, + "mintime" : 4.4842E-03, + "maxtime" : 2.6686E-02, + "ncalls" : 92 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 0.68120, + "mintime" : 2.5006E-07, + "maxtime" : 3.3650E-02, + "ncalls" : 92 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.21144, + "mintime" : 1.1083E-02, + "maxtime" : 1.5140E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 1.7411E-05, + "mintime" : 8.6008E-07, + "maxtime" : 1.4002E-06, + "ncalls" : 16 + }, + { + "timername" : "Density output", + "totaltime" : 0.20126, + "mintime" : 1.0471E-02, + "maxtime" : 1.4532E-02, + "ncalls" : 16 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/out.error b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/out.error new file mode 100644 index 000000000..7b4c14491 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.408 0.290 GB/ 550976 kB diff --git a/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/out.xml b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/out.xml new file mode 100644 index 000000000..894db7e28 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/out.xml @@ -0,0 +1,3584 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + -0.437500 -0.458333 0.000000 + -0.312500 -0.458333 0.000000 + -0.187500 -0.458333 0.000000 + -0.062500 -0.458333 0.000000 + 0.062500 -0.458333 0.000000 + 0.187500 -0.458333 0.000000 + 0.312500 -0.458333 0.000000 + 0.437500 -0.458333 0.000000 + -0.437500 -0.375000 0.000000 + -0.312500 -0.375000 0.000000 + -0.187500 -0.375000 0.000000 + -0.062500 -0.375000 0.000000 + 0.062500 -0.375000 0.000000 + 0.187500 -0.375000 0.000000 + 0.312500 -0.375000 0.000000 + 0.437500 -0.375000 0.000000 + -0.437500 -0.291667 0.000000 + -0.312500 -0.291667 0.000000 + -0.187500 -0.291667 0.000000 + -0.062500 -0.291667 0.000000 + 0.062500 -0.291667 0.000000 + 0.187500 -0.291667 0.000000 + 0.312500 -0.291667 0.000000 + 0.437500 -0.291667 0.000000 + -0.437500 -0.208333 0.000000 + -0.312500 -0.208333 0.000000 + -0.187500 -0.208333 0.000000 + -0.062500 -0.208333 0.000000 + 0.062500 -0.208333 0.000000 + 0.187500 -0.208333 0.000000 + 0.312500 -0.208333 0.000000 + 0.437500 -0.208333 0.000000 + -0.437500 -0.125000 0.000000 + -0.312500 -0.125000 0.000000 + -0.187500 -0.125000 0.000000 + -0.062500 -0.125000 0.000000 + 0.062500 -0.125000 0.000000 + 0.187500 -0.125000 0.000000 + 0.312500 -0.125000 0.000000 + 0.437500 -0.125000 0.000000 + -0.437500 -0.041667 0.000000 + -0.312500 -0.041667 0.000000 + -0.187500 -0.041667 0.000000 + -0.062500 -0.041667 0.000000 + 0.062500 -0.041667 0.000000 + 0.187500 -0.041667 0.000000 + 0.312500 -0.041667 0.000000 + 0.437500 -0.041667 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/shell.out b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/shell.out new file mode 100644 index 000000000..a4d94f472 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-8dfdd0aa374af5568524fa2b471281bf/shell.out @@ -0,0 +1,90 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 96 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 34.427669645465848 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 20.093290824845454 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 14.025421992273738 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 4 Distance: 13.686078428771509 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 5 Distance: 15.803806404118111 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 6 Distance: 13.972439898227204 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 7 Distance: 6.6449236336322111 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 8 Distance: 6.3033976404958709 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 9 Distance: 4.3125018430953093 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 10 Distance: 3.4685952082679563 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 11 Distance: 2.1358953406083367 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 5 + Time per iter (min): 1 + Iteration: 12 Distance: 1.6397498154731855 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 5 + Time per iter (min): 1 + Iteration: 13 Distance: 0.68646816731807170 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 14 Distance: 0.66968186963544996 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 15 Distance: 0.37134801921653582 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 6 + Time per iter (min): 1 + Iteration: 16 Distance: 0.29547829377421120 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/shell.out b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/back_data_dir/mock-inpgen-c907a965a85741ac9285523061433949/shell.out rename to tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/_scheduler-stderr.txt diff --git a/tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/_scheduler-stdout.txt similarity index 100% rename from tests/calculation/data_dir/mock-fleur-88edcca7024f2f2c75ac80044aa80644/shell.out rename to tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/inp.xml b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/inp.xml new file mode 100644 index 000000000..11e3eb6d9 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/inp.xml @@ -0,0 +1,470 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/out.error b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/out.error new file mode 100644 index 000000000..81aa013a5 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.188 0.069 GB/ 221600 kB diff --git a/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/out.xml b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/out.xml new file mode 100644 index 000000000..433b97f40 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/out.xml @@ -0,0 +1,2375 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/shell.out b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/shell.out new file mode 100644 index 000000000..c3a8e060a --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-96186aa46090c3a88cd7770471eaf020/shell.out @@ -0,0 +1,70 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 5.9347831871028245E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 5.4951201134478597E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 5.7672645898846206E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 4.0129438171120444E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 3.8469342988369025E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.2980227585934817E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 7.7982920602928316E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 6.5599992384897431E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 2.0483997450782004E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 9.2863110759217832E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 6.5260986019841414E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 1.8636778683779050E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out.error b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/_scheduler-stderr.txt similarity index 100% rename from tests/calculation/data_dir/mock-inpgen-e6d39114b2c72f4dfd55c25b7883e05e/out.error rename to tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/_scheduler-stderr.txt diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/out.error b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/_scheduler-stdout.txt similarity index 100% rename from tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/out.error rename to tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/_scheduler-stdout.txt diff --git a/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/inp.xml b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/inp.xml new file mode 100644 index 000000000..4af2093e0 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/inp.xml @@ -0,0 +1,670 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.2147296829999998 5.2147296829999998 + 5.2147296829999998 0.0000000000000000 5.2147296829999998 + 5.2147296829999998 5.2147296829999998 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/juDFT_times.json b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/juDFT_times.json new file mode 100644 index 000000000..1f3a2e9fc --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 51.02730, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.12145, + "mintime" : 0.12145, + "maxtime" : 0.12145, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 4.9827E-02, + "mintime" : 4.9827E-02, + "maxtime" : 4.9827E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 1.5308E-03, + "mintime" : 1.5308E-03, + "maxtime" : 1.5308E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 6.8137E-03, + "mintime" : 6.8137E-03, + "maxtime" : 6.8137E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 1.3435E-02, + "mintime" : 1.3435E-02, + "maxtime" : 1.3435E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 1.3434E-02, + "mintime" : 1.3434E-02, + "maxtime" : 1.3434E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 0.11338, + "mintime" : 0.11338, + "maxtime" : 0.11338, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 7.3868E-03, + "mintime" : 7.3868E-03, + "maxtime" : 7.3868E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 2.8705E-04, + "mintime" : 2.8705E-04, + "maxtime" : 2.8705E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 6.1002E-07, + "mintime" : 6.1002E-07, + "maxtime" : 6.1002E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 3.3944E-04, + "mintime" : 3.3944E-04, + "maxtime" : 3.3944E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 50.78937, + "mintime" : 4.01117, + "maxtime" : 5.47023, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 4.96465, + "mintime" : 0.39036, + "maxtime" : 0.88054, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.78103, + "mintime" : 2.0158E-02, + "maxtime" : 8.5971E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.55142, + "mintime" : 1.5433E-02, + "maxtime" : 8.0506E-02, + "ncalls" : 11 + }, + { + "timername" : "loop", + "totaltime" : 0.22950, + "mintime" : 4.7170E-03, + "maxtime" : 6.6931E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.7211E-05, + "mintime" : 2.4000E-06, + "maxtime" : 5.5898E-06, + "ncalls" : 11 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.12127, + "mintime" : 4.6159E-03, + "maxtime" : 5.9256E-02, + "ncalls" : 11 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.32707, + "mintime" : 1.3375E-03, + "maxtime" : 0.30890, + "ncalls" : 11 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.58961, + "mintime" : 1.4956E-02, + "maxtime" : 0.22091, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 3.4063E-03, + "mintime" : 2.7650E-04, + "maxtime" : 6.1874E-04, + "ncalls" : 11 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.18819, + "mintime" : 2.9242E-03, + "maxtime" : 9.7558E-02, + "ncalls" : 11 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.3707E-06, + "mintime" : 1.7975E-07, + "maxtime" : 4.6007E-07, + "ncalls" : 11 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.16226, + "mintime" : 1.5077E-03, + "maxtime" : 0.10755, + "ncalls" : 22 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 3.8110E-06, + "mintime" : 2.3982E-07, + "maxtime" : 7.0129E-07, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 3.14348, + "mintime" : 0.23023, + "maxtime" : 0.30780, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 7.2805E-03, + "mintime" : 6.4477E-04, + "maxtime" : 7.0531E-04, + "ncalls" : 11 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.84468, + "mintime" : 2.6813E-02, + "maxtime" : 8.5455E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 4.5372E-02, + "mintime" : 9.2428E-04, + "maxtime" : 2.0898E-03, + "ncalls" : 44 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 2.0101E-05, + "mintime" : 1.2796E-06, + "maxtime" : 2.9900E-06, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 39.54073, + "mintime" : 3.27683, + "maxtime" : 3.78718, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 39.54071, + "mintime" : 3.27683, + "maxtime" : 3.78718, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 1.47566, + "mintime" : 0.10770, + "maxtime" : 0.18236, + "ncalls" : 11 + }, + { + "timername" : "tlmplm", + "totaltime" : 6.8508E-02, + "mintime" : 1.4745E-03, + "maxtime" : 5.3000E-02, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.38113, + "mintime" : 9.8483E-05, + "maxtime" : 5.8410E-02, + "ncalls" : 1210 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 17.78018, + "mintime" : 4.9832E-03, + "maxtime" : 7.1162E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.10775, + "mintime" : 1.5290E-05, + "maxtime" : 5.7968E-02, + "ncalls" : 1210 + }, + { + "timername" : "Interstitial part", + "totaltime" : 1.33190, + "mintime" : 1.3990E-04, + "maxtime" : 6.0660E-02, + "ncalls" : 1210 + }, + { + "timername" : "MT part", + "totaltime" : 16.28441, + "mintime" : 4.7672E-03, + "maxtime" : 7.0457E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 4.1113E-02, + "mintime" : 2.5491E-05, + "maxtime" : 7.2032E-05, + "ncalls" : 1210 + }, + { + "timername" : "spherical setup", + "totaltime" : 3.66873, + "mintime" : 7.7194E-04, + "maxtime" : 6.0933E-02, + "ncalls" : 1210 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 12.56585, + "mintime" : 3.9297E-03, + "maxtime" : 6.8066E-02, + "ncalls" : 1210 + }, + { + "timername" : "LO setup", + "totaltime" : 2.7364E-04, + "mintime" : 1.8999E-07, + "maxtime" : 9.9000E-07, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 3.7457E-02, + "mintime" : 2.2480E-05, + "maxtime" : 1.2298E-04, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.9430E-02, + "mintime" : 1.0490E-05, + "maxtime" : 9.1212E-05, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_free", + "totaltime" : 5.5822E-04, + "mintime" : 1.2992E-07, + "maxtime" : 6.1002E-07, + "ncalls" : 2420 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 19.81888, + "mintime" : 5.1332E-03, + "maxtime" : 7.2890E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 5.4807E-03, + "mintime" : 6.3982E-07, + "maxtime" : 1.0660E-05, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 6.7304E-04, + "mintime" : 1.2014E-07, + "maxtime" : 1.0198E-06, + "ncalls" : 3630 + }, + { + "timername" : "EV output", + "totaltime" : 8.6923E-03, + "mintime" : 2.6901E-06, + "maxtime" : 1.8050E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 8.1041E-03, + "mintime" : 2.3902E-06, + "maxtime" : 1.7380E-05, + "ncalls" : 1210 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.0332E-02, + "mintime" : 9.2915E-04, + "maxtime" : 9.5257E-04, + "ncalls" : 11 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 5.97021, + "mintime" : 0.30247, + "maxtime" : 0.97802, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 5.59522, + "mintime" : 0.26420, + "maxtime" : 0.90288, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 8.6415E-03, + "mintime" : 7.6280E-04, + "maxtime" : 8.3668E-04, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.36369, + "mintime" : 9.6833E-05, + "maxtime" : 5.8145E-02, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 2.3652E-03, + "mintime" : 8.2003E-07, + "maxtime" : 3.7299E-06, + "ncalls" : 1210 + }, + { + "timername" : "IO (read)", + "totaltime" : 1.6709E-03, + "mintime" : 6.9989E-07, + "maxtime" : 4.6496E-06, + "ncalls" : 1210 + }, + { + "timername" : "abcof", + "totaltime" : 1.28377, + "mintime" : 3.9818E-04, + "maxtime" : 6.6204E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.36007, + "mintime" : 2.5241E-05, + "maxtime" : 5.7967E-02, + "ncalls" : 2420 + }, + { + "timername" : "fill work array", + "totaltime" : 5.3797E-03, + "mintime" : 2.9998E-06, + "maxtime" : 9.5600E-06, + "ncalls" : 1210 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.49112, + "mintime" : 8.6783E-05, + "maxtime" : 5.8076E-02, + "ncalls" : 1210 + }, + { + "timername" : "gemm", + "totaltime" : 0.41133, + "mintime" : 1.9752E-04, + "maxtime" : 6.5998E-02, + "ncalls" : 1210 + }, + { + "timername" : "local orbitals", + "totaltime" : 2.5310E-04, + "mintime" : 1.6997E-07, + "maxtime" : 8.8010E-07, + "ncalls" : 1210 + }, + { + "timername" : "invsym atoms", + "totaltime" : 5.3569E-03, + "mintime" : 2.9798E-06, + "maxtime" : 1.3570E-05, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 3.7680E-03, + "mintime" : 2.8503E-06, + "maxtime" : 7.0999E-06, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 3.0714E-03, + "mintime" : 2.3800E-06, + "maxtime" : 5.3803E-06, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 0.10405, + "mintime" : 7.7422E-05, + "maxtime" : 1.7899E-04, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 6.5305E-04, + "mintime" : 3.6974E-07, + "maxtime" : 7.7602E-06, + "ncalls" : 1210 + }, + { + "timername" : "pwden", + "totaltime" : 3.72601, + "mintime" : 9.4035E-04, + "maxtime" : 0.20593, + "ncalls" : 1210 + }, + { + "timername" : "cdnmt", + "totaltime" : 7.5267E-02, + "mintime" : 1.4827E-03, + "maxtime" : 5.9617E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 1.6951E-02, + "mintime" : 2.7832E-04, + "maxtime" : 1.3621E-03, + "ncalls" : 22 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.35689, + "mintime" : 9.0424E-03, + "maxtime" : 7.7122E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.25457, + "mintime" : 7.1323E-03, + "maxtime" : 7.2465E-02, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 1.7517E-03, + "mintime" : 1.4728E-04, + "maxtime" : 2.2002E-04, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 7.8132E-05, + "mintime" : 6.2403E-06, + "maxtime" : 9.7998E-06, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.30112, + "mintime" : 7.9198E-03, + "maxtime" : 8.7910E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 1.8549E-02, + "mintime" : 1.5332E-03, + "maxtime" : 2.2912E-03, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 2.9542E-05, + "mintime" : 4.7032E-07, + "maxtime" : 2.3570E-05, + "ncalls" : 11 + }, + { + "timername" : "metric", + "totaltime" : 1.7518E-02, + "mintime" : 1.4691E-03, + "maxtime" : 2.1891E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.20715, + "mintime" : 1.5550E-05, + "maxtime" : 7.9424E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.20683, + "mintime" : 1.3379E-03, + "maxtime" : 7.9376E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 3.1546E-03, + "mintime" : 2.7986E-07, + "maxtime" : 2.6536E-04, + "ncalls" : 55 + }, + { + "timername" : "metric", + "totaltime" : 0.19994, + "mintime" : 1.2589E-03, + "maxtime" : 5.9468E-02, + "ncalls" : 55 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.6554E-03, + "mintime" : 2.3004E-07, + "maxtime" : 1.2684E-04, + "ncalls" : 55 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 7.5403E-02, + "mintime" : 6.2832E-03, + "maxtime" : 7.9817E-03, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 5.3500E-06, + "mintime" : 3.3993E-07, + "maxtime" : 9.7975E-07, + "ncalls" : 11 + }, + { + "timername" : "Density output", + "totaltime" : 7.5295E-02, + "mintime" : 6.2746E-03, + "maxtime" : 7.9698E-03, + "ncalls" : 11 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/out.error b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/out.error new file mode 100644 index 000000000..92adc1d21 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.151 0.031 GB/ 217136 kB diff --git a/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/out.xml b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/out.xml new file mode 100644 index 000000000..298cf9fc6 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/out.xml @@ -0,0 +1,1349 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.2147296829999998 5.2147296829999998 + 5.2147296829999998 0.0000000000000000 5.2147296829999998 + 5.2147296829999998 5.2147296829999998 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.450000 0.450000 0.450000 + 0.350000 0.450000 0.450000 + 0.250000 0.450000 0.450000 + 0.150000 0.450000 0.450000 + 0.050000 0.450000 0.450000 + 0.050000 0.500000 0.500000 + 0.150000 0.550000 0.550000 + 0.250000 0.550000 0.550000 + 0.350000 0.550000 0.550000 + 0.450000 0.450000 0.550000 + 0.350000 0.350000 0.450000 + 0.250000 0.350000 0.450000 + 0.150000 0.350000 0.450000 + 0.100000 0.400000 0.450000 + 0.100000 0.450000 0.500000 + 0.150000 0.500000 0.600000 + 0.250000 0.550000 0.650000 + 0.350000 0.450000 0.650000 + 0.350000 0.450000 0.550000 + 0.250000 0.250000 0.450000 + 0.200000 0.300000 0.450000 + 0.200000 0.400000 0.450000 + 0.200000 0.450000 0.500000 + 0.200000 0.450000 0.600000 + 0.250000 0.500000 0.700000 + 0.250000 0.450000 0.650000 + 0.250000 0.450000 0.550000 + 0.300000 0.300000 0.450000 + 0.300000 0.400000 0.450000 + 0.300000 0.450000 0.500000 + 0.300000 0.450000 0.600000 + 0.300000 0.450000 0.700000 + 0.200000 0.500000 0.650000 + 0.150000 0.450000 0.550000 + 0.400000 0.400000 0.450000 + 0.400000 0.450000 0.500000 + 0.400000 0.450000 0.600000 + 0.300000 0.550000 0.600000 + 0.200000 0.550000 0.600000 + 0.100000 0.500000 0.550000 + 0.450000 0.500000 0.500000 + 0.400000 0.500000 0.550000 + 0.300000 0.500000 0.550000 + 0.200000 0.500000 0.550000 + 0.400000 0.400000 0.550000 + 0.300000 0.400000 0.550000 + 0.200000 0.400000 0.550000 + 0.300000 0.300000 0.550000 + 0.250000 0.350000 0.550000 + 0.350000 0.350000 0.550000 + 0.350000 0.350000 0.350000 + 0.250000 0.350000 0.350000 + 0.150000 0.350000 0.350000 + 0.050000 0.350000 0.350000 + 0.050000 0.400000 0.400000 + 0.150000 0.500000 0.500000 + 0.250000 0.600000 0.600000 + 0.350000 0.350000 0.650000 + 0.250000 0.250000 0.350000 + 0.150000 0.250000 0.350000 + 0.100000 0.300000 0.350000 + 0.100000 0.350000 0.400000 + 0.150000 0.400000 0.500000 + 0.250000 0.500000 0.600000 + 0.300000 0.400000 0.650000 + 0.200000 0.200000 0.350000 + 0.200000 0.300000 0.350000 + 0.200000 0.350000 0.400000 + 0.200000 0.350000 0.500000 + 0.250000 0.400000 0.600000 + 0.300000 0.500000 0.650000 + 0.300000 0.300000 0.350000 + 0.300000 0.350000 0.400000 + 0.300000 0.350000 0.500000 + 0.300000 0.350000 0.600000 + 0.350000 0.400000 0.700000 + 0.350000 0.400000 0.400000 + 0.350000 0.400000 0.500000 + 0.350000 0.400000 0.600000 + 0.350000 0.500000 0.500000 + 0.350000 0.500000 0.600000 + 0.400000 0.400000 0.650000 + 0.250000 0.250000 0.250000 + 0.150000 0.250000 0.250000 + 0.050000 0.250000 0.250000 + 0.050000 0.300000 0.300000 + 0.150000 0.400000 0.400000 + 0.250000 0.500000 0.500000 + 0.150000 0.150000 0.250000 + 0.100000 0.200000 0.250000 + 0.100000 0.250000 0.300000 + 0.150000 0.300000 0.400000 + 0.250000 0.400000 0.500000 + 0.200000 0.200000 0.250000 + 0.200000 0.250000 0.300000 + 0.200000 0.250000 0.400000 + 0.250000 0.300000 0.500000 + 0.250000 0.300000 0.300000 + 0.250000 0.300000 0.400000 + 0.250000 0.400000 0.400000 + 0.150000 0.150000 0.150000 + 0.050000 0.150000 0.150000 + 0.050000 0.200000 0.200000 + 0.150000 0.300000 0.300000 + 0.100000 0.100000 0.150000 + 0.100000 0.150000 0.200000 + 0.150000 0.200000 0.300000 + 0.150000 0.200000 0.200000 + 0.050000 0.050000 0.050000 + 0.050000 0.100000 0.100000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/shell.out b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/shell.out new file mode 100644 index 000000000..acf75e277 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9ad9fa9ef92cb740cb2ed9e970ead028/shell.out @@ -0,0 +1,65 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 10 x 10 x 10 + Number of k points: 110 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 7.5127864975699756 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.0982962945426538 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.75731323957728136 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.41878368585845366 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.18612953949731278 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.4456424183192292E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2418553582453463E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.4666016949167412E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.5914380860799517E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.5056891367569249E-004 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 1.2338796633752713E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/inp.xml b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/inp.xml new file mode 100644 index 000000000..b0aee45f0 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/inp.xml @@ -0,0 +1,458 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.1250000000000 0.0000000000000 0.0000000000000 + 0.2500000000000 0.0000000000000 0.0000000000000 + 0.3750000000000 0.0000000000000 0.0000000000000 + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/out.error b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/out.error new file mode 100644 index 000000000..29abb6173 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/out.error @@ -0,0 +1,13 @@ +I/O warning : failed to load external entity "relax.xml" +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +STOP OK +************juDFT-Warning***************** +Error message: You specified a theta/phi angle for SOC in a Noco-calculation. These angles are used only in non-Noco SOC calculations. +***************************************** + + ***************************************** + Run finished successfully + Stop message: + Forcetheorem DMI + ***************************************** +Rank:0 used 0.269 0.148 GB/ 318708 kB diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/out.xml b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/out.xml new file mode 100644 index 000000000..d44ab628d --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/out.xml @@ -0,0 +1,826 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + 0.0000000000000 0.0000000000000 0.0000000000000 + 0.1250000000000 0.0000000000000 0.0000000000000 + 0.2500000000000 0.0000000000000 0.0000000000000 + 0.3750000000000 0.0000000000000 0.0000000000000 + + + + + + + + + + + + + + + + + + -0.437500 -0.458333 0.000000 + -0.312500 -0.458333 0.000000 + -0.187500 -0.458333 0.000000 + -0.062500 -0.458333 0.000000 + 0.062500 -0.458333 0.000000 + 0.187500 -0.458333 0.000000 + 0.312500 -0.458333 0.000000 + 0.437500 -0.458333 0.000000 + -0.437500 -0.375000 0.000000 + -0.312500 -0.375000 0.000000 + -0.187500 -0.375000 0.000000 + -0.062500 -0.375000 0.000000 + 0.062500 -0.375000 0.000000 + 0.187500 -0.375000 0.000000 + 0.312500 -0.375000 0.000000 + 0.437500 -0.375000 0.000000 + -0.437500 -0.291667 0.000000 + -0.312500 -0.291667 0.000000 + -0.187500 -0.291667 0.000000 + -0.062500 -0.291667 0.000000 + 0.062500 -0.291667 0.000000 + 0.187500 -0.291667 0.000000 + 0.312500 -0.291667 0.000000 + 0.437500 -0.291667 0.000000 + -0.437500 -0.208333 0.000000 + -0.312500 -0.208333 0.000000 + -0.187500 -0.208333 0.000000 + -0.062500 -0.208333 0.000000 + 0.062500 -0.208333 0.000000 + 0.187500 -0.208333 0.000000 + 0.312500 -0.208333 0.000000 + 0.437500 -0.208333 0.000000 + -0.437500 -0.125000 0.000000 + -0.312500 -0.125000 0.000000 + -0.187500 -0.125000 0.000000 + -0.062500 -0.125000 0.000000 + 0.062500 -0.125000 0.000000 + 0.187500 -0.125000 0.000000 + 0.312500 -0.125000 0.000000 + 0.437500 -0.125000 0.000000 + -0.437500 -0.041667 0.000000 + -0.312500 -0.041667 0.000000 + -0.187500 -0.041667 0.000000 + -0.062500 -0.041667 0.000000 + 0.062500 -0.041667 0.000000 + 0.187500 -0.041667 0.000000 + 0.312500 -0.041667 0.000000 + 0.437500 -0.041667 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/shell.out b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/shell.out new file mode 100644 index 000000000..60a35dfb7 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9b466bb42d5419c9b77b8a5146c86d11/shell.out @@ -0,0 +1,15 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + qss = 0 ; not a spin-spiral! + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 96 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/inp.xml b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/inp.xml new file mode 100644 index 000000000..4b947fadf --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/inp.xml @@ -0,0 +1,451 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/juDFT_times.json b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/juDFT_times.json new file mode 100644 index 000000000..5d4f7e869 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/juDFT_times.json @@ -0,0 +1,524 @@ +{ + "timername" : "Total Run", + "totaltime" : 78.40084, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 4.2732E-02, + "mintime" : 4.2732E-02, + "maxtime" : 4.2732E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 2.0682E-03, + "mintime" : 2.0682E-03, + "maxtime" : 2.0682E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 3.8603E-04, + "mintime" : 3.8603E-04, + "maxtime" : 3.8603E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.7551E-05, + "mintime" : 4.7551E-05, + "maxtime" : 4.7551E-05, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.5891E-05, + "mintime" : 4.5891E-05, + "maxtime" : 4.5891E-05, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.5560E-03, + "mintime" : 5.5560E-03, + "maxtime" : 5.5560E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 5.3045E-03, + "mintime" : 5.3045E-03, + "maxtime" : 5.3045E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 3.5657E-02, + "mintime" : 3.5657E-02, + "maxtime" : 3.5657E-02, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 78.30534, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 1.02020, + "mintime" : 1.02020, + "maxtime" : 1.02020, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 4.6569E-02, + "mintime" : 4.6569E-02, + "maxtime" : 4.6569E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.0712E-02, + "mintime" : 2.0712E-02, + "maxtime" : 2.0712E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 2.5825E-02, + "mintime" : 2.5825E-02, + "maxtime" : 2.5825E-02, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vacuum", + "totaltime" : 3.9547E-03, + "mintime" : 3.9547E-03, + "maxtime" : 3.9547E-03, + "ncalls" : 1 + }, + { + "timername" : "interstitial", + "totaltime" : 2.5194E-02, + "mintime" : 2.5194E-02, + "maxtime" : 2.5194E-02, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 1.1984E-02, + "mintime" : 1.1984E-02, + "maxtime" : 1.1984E-02, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 8.4917E-02, + "mintime" : 8.4917E-02, + "maxtime" : 8.4917E-02, + "ncalls" : 1 + }, + { + "timername" : "Vxc in vacuum", + "totaltime" : 0.19897, + "mintime" : 0.19897, + "maxtime" : 0.19897, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "warp", + "totaltime" : 3.4472E-02, + "mintime" : 1.5797E-02, + "maxtime" : 1.8675E-02, + "ncalls" : 2 + } + ] + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.21024, + "mintime" : 0.21024, + "maxtime" : 0.21024, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 8.2092E-05, + "mintime" : 8.2092E-05, + "maxtime" : 8.2092E-05, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 9.5282E-02, + "mintime" : 9.5282E-02, + "maxtime" : 9.5282E-02, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 3.9022E-07, + "mintime" : 3.9022E-07, + "maxtime" : 3.9022E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.10252, + "mintime" : 2.2178E-03, + "maxtime" : 0.10030, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 6.5006E-07, + "mintime" : 6.5006E-07, + "maxtime" : 6.5006E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.43080, + "mintime" : 0.43080, + "maxtime" : 0.43080, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 4.2615E-04, + "mintime" : 4.2615E-04, + "maxtime" : 4.2615E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.16515, + "mintime" : 4.6398E-02, + "maxtime" : 6.8806E-02, + "ncalls" : 3 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 6.4667E-02, + "mintime" : 2.8435E-03, + "maxtime" : 8.8986E-03, + "ncalls" : 12 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 2.1299E-06, + "mintime" : 2.1299E-06, + "maxtime" : 2.1299E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 77.22688, + "mintime" : 25.50262, + "maxtime" : 26.14755, + "ncalls" : 3, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 59.84630, + "mintime" : 19.94670, + "maxtime" : 19.95276, + "ncalls" : 3, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 2.21824, + "mintime" : 0.72152, + "maxtime" : 0.75745, + "ncalls" : 3 + }, + { + "timername" : "tlmplm", + "totaltime" : 4.5990E-02, + "mintime" : 1.4873E-02, + "maxtime" : 1.5595E-02, + "ncalls" : 3 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.30227, + "mintime" : 2.0552E-04, + "maxtime" : 1.0330E-02, + "ncalls" : 576 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 17.26878, + "mintime" : 1.9470E-02, + "maxtime" : 4.4919E-02, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.16033, + "mintime" : 1.0003E-04, + "maxtime" : 1.0172E-02, + "ncalls" : 576 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.40026, + "mintime" : 3.7322E-04, + "maxtime" : 1.0317E-02, + "ncalls" : 576 + }, + { + "timername" : "MT part", + "totaltime" : 13.62877, + "mintime" : 1.4230E-02, + "maxtime" : 3.9023E-02, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.12280, + "mintime" : 2.8851E-05, + "maxtime" : 9.9954E-03, + "ncalls" : 1728 + }, + { + "timername" : "spherical setup", + "totaltime" : 4.69885, + "mintime" : 1.1340E-03, + "maxtime" : 1.7238E-02, + "ncalls" : 1728 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 8.19017, + "mintime" : 3.0596E-03, + "maxtime" : 1.7095E-02, + "ncalls" : 1728 + }, + { + "timername" : "LO setup", + "totaltime" : 0.60916, + "mintime" : 1.9999E-04, + "maxtime" : 1.0397E-02, + "ncalls" : 1728, + "subtimers": [ + { + "timername" : "hlomat", + "totaltime" : 0.50720, + "mintime" : 1.7746E-04, + "maxtime" : 1.0364E-02, + "ncalls" : 1728 + } + ] + } + ] + }, + { + "timername" : "Vacuum part", + "totaltime" : 2.89322, + "mintime" : 4.3860E-03, + "maxtime" : 1.9846E-02, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "vacfun", + "totaltime" : 2.47312, + "mintime" : 1.8207E-03, + "maxtime" : 1.4017E-02, + "ncalls" : 1152 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 6.1575E-02, + "mintime" : 9.7803E-05, + "maxtime" : 1.8018E-04, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.1806E-02, + "mintime" : 4.8441E-05, + "maxtime" : 1.0045E-04, + "ncalls" : 576 + }, + { + "timername" : "t_mat_free", + "totaltime" : 2.8108E-04, + "mintime" : 1.1967E-07, + "maxtime" : 5.6019E-07, + "ncalls" : 1152 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 39.94903, + "mintime" : 6.1538E-02, + "maxtime" : 9.2380E-02, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 8.0857E-03, + "mintime" : 1.2881E-05, + "maxtime" : 3.5602E-05, + "ncalls" : 576 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 4.1910E-04, + "mintime" : 1.2014E-07, + "maxtime" : 1.0260E-05, + "ncalls" : 1728 + }, + { + "timername" : "EV output", + "totaltime" : 5.7403E-02, + "mintime" : 5.6232E-05, + "maxtime" : 9.9903E-03, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 5.0607E-02, + "mintime" : 4.6362E-05, + "maxtime" : 9.9799E-03, + "ncalls" : 576 + } + ] + } + ] + }, + { + "timername" : "eigenso: spnorb", + "totaltime" : 3.3830E-02, + "mintime" : 4.3242E-03, + "maxtime" : 1.5021E-02, + "ncalls" : 3 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 6.4748E-02, + "mintime" : 1.9416E-04, + "maxtime" : 4.8242E-04, + "ncalls" : 288 + }, + { + "timername" : "eigenso: alineso", + "totaltime" : 17.16318, + "mintime" : 4.3273E-02, + "maxtime" : 8.1487E-02, + "ncalls" : 288, + "subtimers": [ + { + "timername" : "IO (read)", + "totaltime" : 1.6598E-02, + "mintime" : 2.6962E-07, + "maxtime" : 4.3241E-05, + "ncalls" : 1152 + }, + { + "timername" : "alineso SOC: -help", + "totaltime" : 3.83880, + "mintime" : 8.2947E-03, + "maxtime" : 3.5764E-02, + "ncalls" : 288, + "subtimers": [ + { + "timername" : "abcof", + "totaltime" : 3.71899, + "mintime" : 3.9451E-03, + "maxtime" : 2.6794E-02, + "ncalls" : 576 + } + ] + }, + { + "timername" : "alineso SOC: -ham", + "totaltime" : 4.16525, + "mintime" : 1.0972E-02, + "maxtime" : 3.9225E-02, + "ncalls" : 288 + }, + { + "timername" : "alineso SOC: -diag", + "totaltime" : 6.68326, + "mintime" : 1.6705E-02, + "maxtime" : 5.1274E-02, + "ncalls" : 288 + } + ] + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 8.4946E-03, + "mintime" : 2.5581E-05, + "maxtime" : 3.5962E-04, + "ncalls" : 288 + }, + { + "timername" : "eigenso: write_eig", + "totaltime" : 7.0355E-02, + "mintime" : 8.4363E-05, + "maxtime" : 1.8016E-02, + "ncalls" : 576, + "subtimers": [ + { + "timername" : "cpy zmat", + "totaltime" : 1.6522E-02, + "mintime" : 2.6921E-05, + "maxtime" : 8.0472E-05, + "ncalls" : 576 + }, + { + "timername" : "IO (write)", + "totaltime" : 5.3184E-02, + "mintime" : 5.5362E-05, + "maxtime" : 1.7987E-02, + "ncalls" : 576 + }, + { + "timername" : "cpy buffers", + "totaltime" : 1.5882E-04, + "mintime" : 1.9977E-07, + "maxtime" : 1.2498E-06, + "ncalls" : 576 + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 5.7672E-02, + "mintime" : 1.9162E-02, + "maxtime" : 1.9316E-02, + "ncalls" : 3 + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/out.error b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/out.error new file mode 100644 index 000000000..82f090a16 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Forcetheorem MAE + ***************************************** +Rank:0 used 0.304 0.185 GB/ 376400 kB diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/out.xml b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/out.xml new file mode 100644 index 000000000..c6482bce5 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/out.xml @@ -0,0 +1,715 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + -0.437500 -0.458333 0.000000 + -0.312500 -0.458333 0.000000 + -0.187500 -0.458333 0.000000 + -0.062500 -0.458333 0.000000 + 0.062500 -0.458333 0.000000 + 0.187500 -0.458333 0.000000 + 0.312500 -0.458333 0.000000 + 0.437500 -0.458333 0.000000 + -0.437500 -0.375000 0.000000 + -0.312500 -0.375000 0.000000 + -0.187500 -0.375000 0.000000 + -0.062500 -0.375000 0.000000 + 0.062500 -0.375000 0.000000 + 0.187500 -0.375000 0.000000 + 0.312500 -0.375000 0.000000 + 0.437500 -0.375000 0.000000 + -0.437500 -0.291667 0.000000 + -0.312500 -0.291667 0.000000 + -0.187500 -0.291667 0.000000 + -0.062500 -0.291667 0.000000 + 0.062500 -0.291667 0.000000 + 0.187500 -0.291667 0.000000 + 0.312500 -0.291667 0.000000 + 0.437500 -0.291667 0.000000 + -0.437500 -0.208333 0.000000 + -0.312500 -0.208333 0.000000 + -0.187500 -0.208333 0.000000 + -0.062500 -0.208333 0.000000 + 0.062500 -0.208333 0.000000 + 0.187500 -0.208333 0.000000 + 0.312500 -0.208333 0.000000 + 0.437500 -0.208333 0.000000 + -0.437500 -0.125000 0.000000 + -0.312500 -0.125000 0.000000 + -0.187500 -0.125000 0.000000 + -0.062500 -0.125000 0.000000 + 0.062500 -0.125000 0.000000 + 0.187500 -0.125000 0.000000 + 0.312500 -0.125000 0.000000 + 0.437500 -0.125000 0.000000 + -0.437500 -0.041667 0.000000 + -0.312500 -0.041667 0.000000 + -0.187500 -0.041667 0.000000 + -0.062500 -0.041667 0.000000 + 0.062500 -0.041667 0.000000 + 0.187500 -0.041667 0.000000 + 0.312500 -0.041667 0.000000 + 0.437500 -0.041667 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/shell.out b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/shell.out new file mode 100644 index 000000000..e56579b78 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-aff2b1dde8e3b984dc21e7a39fa66fc6/shell.out @@ -0,0 +1,14 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 96 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/inp.xml b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/inp.xml new file mode 100644 index 000000000..b41bb5e40 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/inp.xml @@ -0,0 +1,620 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/juDFT_times.json b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/juDFT_times.json new file mode 100644 index 000000000..94134ed84 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 26.34273, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.10404, + "mintime" : 0.10404, + "maxtime" : 0.10404, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 2.3223E-02, + "mintime" : 2.3223E-02, + "maxtime" : 2.3223E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 2.3853E-03, + "mintime" : 2.3853E-03, + "maxtime" : 2.3853E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 1.2095E-02, + "mintime" : 1.2095E-02, + "maxtime" : 1.2095E-02, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.0595E-03, + "mintime" : 4.0595E-03, + "maxtime" : 4.0595E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.0581E-03, + "mintime" : 4.0581E-03, + "maxtime" : 4.0581E-03, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 4.6733E-02, + "mintime" : 4.6733E-02, + "maxtime" : 4.6733E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 8.9842E-03, + "mintime" : 8.9842E-03, + "maxtime" : 8.9842E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 3.6502E-04, + "mintime" : 3.6502E-04, + "maxtime" : 3.6502E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.2014E-07, + "mintime" : 5.2014E-07, + "maxtime" : 5.2014E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 4.5475E-04, + "mintime" : 4.5475E-04, + "maxtime" : 4.5475E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 26.16200, + "mintime" : 2.54567, + "maxtime" : 2.90955, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 2.45380, + "mintime" : 0.20419, + "maxtime" : 0.43801, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.48983, + "mintime" : 3.4997E-02, + "maxtime" : 7.1161E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.42098, + "mintime" : 2.8468E-02, + "maxtime" : 6.4622E-02, + "ncalls" : 10 + }, + { + "timername" : "loop", + "totaltime" : 6.8762E-02, + "mintime" : 6.1812E-03, + "maxtime" : 1.0321E-02, + "ncalls" : 10 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 2.8560E-05, + "mintime" : 2.4601E-06, + "maxtime" : 4.0103E-06, + "ncalls" : 10 + }, + { + "timername" : "MT-spheres", + "totaltime" : 9.7374E-02, + "mintime" : 6.2470E-03, + "maxtime" : 3.6614E-02, + "ncalls" : 10 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.14536, + "mintime" : 2.3920E-03, + "maxtime" : 0.12035, + "ncalls" : 10 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.47649, + "mintime" : 1.8979E-02, + "maxtime" : 0.15326, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.2058E-03, + "mintime" : 2.1655E-04, + "maxtime" : 2.3954E-04, + "ncalls" : 10 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 9.2675E-02, + "mintime" : 2.9229E-03, + "maxtime" : 6.5998E-02, + "ncalls" : 10 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.0103E-06, + "mintime" : 1.6997E-07, + "maxtime" : 4.0000E-07, + "ncalls" : 10 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.19670, + "mintime" : 2.2663E-03, + "maxtime" : 7.5981E-02, + "ncalls" : 20 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 5.4198E-06, + "mintime" : 3.3993E-07, + "maxtime" : 9.6019E-07, + "ncalls" : 10 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 1.24302, + "mintime" : 0.10958, + "maxtime" : 0.15521, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 7.6129E-03, + "mintime" : 7.2381E-04, + "maxtime" : 9.7545E-04, + "ncalls" : 10 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.25597, + "mintime" : 1.7873E-02, + "maxtime" : 6.0628E-02, + "ncalls" : 10 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 2.8980E-02, + "mintime" : 6.7929E-04, + "maxtime" : 1.5183E-03, + "ncalls" : 40 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.4799E-05, + "mintime" : 8.6986E-07, + "maxtime" : 2.5700E-06, + "ncalls" : 10 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 20.74507, + "mintime" : 2.03628, + "maxtime" : 2.14515, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 20.74506, + "mintime" : 2.03628, + "maxtime" : 2.14515, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 0.58405, + "mintime" : 4.6007E-02, + "maxtime" : 8.1239E-02, + "ncalls" : 10 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.2106E-02, + "mintime" : 1.1366E-03, + "maxtime" : 1.3170E-03, + "ncalls" : 10 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.12849, + "mintime" : 1.5309E-04, + "maxtime" : 1.8098E-02, + "ncalls" : 600 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 8.69108, + "mintime" : 9.5456E-03, + "maxtime" : 4.4690E-02, + "ncalls" : 600, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.9683E-02, + "mintime" : 2.1851E-05, + "maxtime" : 2.0222E-04, + "ncalls" : 600 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.27833, + "mintime" : 2.6824E-04, + "maxtime" : 2.2053E-02, + "ncalls" : 600 + }, + { + "timername" : "MT part", + "totaltime" : 8.32036, + "mintime" : 9.0915E-03, + "maxtime" : 4.4267E-02, + "ncalls" : 600, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 2.9496E-02, + "mintime" : 3.4181E-05, + "maxtime" : 1.1095E-04, + "ncalls" : 600 + }, + { + "timername" : "spherical setup", + "totaltime" : 2.60083, + "mintime" : 1.8218E-03, + "maxtime" : 2.9444E-02, + "ncalls" : 600 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 5.68545, + "mintime" : 6.9635E-03, + "maxtime" : 3.7027E-02, + "ncalls" : 600 + }, + { + "timername" : "LO setup", + "totaltime" : 1.1094E-04, + "mintime" : 1.2014E-07, + "maxtime" : 6.2957E-07, + "ncalls" : 600 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 3.6317E-02, + "mintime" : 4.3691E-05, + "maxtime" : 2.5370E-04, + "ncalls" : 600, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.6477E-02, + "mintime" : 2.0901E-05, + "maxtime" : 1.3822E-04, + "ncalls" : 600 + }, + { + "timername" : "t_mat_free", + "totaltime" : 5.4282E-03, + "mintime" : 1.2014E-07, + "maxtime" : 1.5435E-04, + "ncalls" : 1200 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 11.30083, + "mintime" : 1.4020E-02, + "maxtime" : 5.0358E-02, + "ncalls" : 600, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.9899E-03, + "mintime" : 1.0598E-06, + "maxtime" : 1.7010E-05, + "ncalls" : 600 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 3.1896E-04, + "mintime" : 1.2992E-07, + "maxtime" : 8.2003E-07, + "ncalls" : 1800 + }, + { + "timername" : "EV output", + "totaltime" : 2.4521E-02, + "mintime" : 3.5800E-06, + "maxtime" : 1.7935E-02, + "ncalls" : 600, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 2.4261E-02, + "mintime" : 3.2401E-06, + "maxtime" : 1.7935E-02, + "ncalls" : 600 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 6.3916E-03, + "mintime" : 5.5344E-04, + "maxtime" : 1.2468E-03, + "ncalls" : 10 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 2.59379, + "mintime" : 0.22976, + "maxtime" : 0.38767, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 2.42465, + "mintime" : 0.20995, + "maxtime" : 0.37472, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 7.6401E-03, + "mintime" : 5.9275E-04, + "maxtime" : 1.6283E-03, + "ncalls" : 10 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.14540, + "mintime" : 1.4091E-04, + "maxtime" : 2.6170E-02, + "ncalls" : 600 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 1.3486E-03, + "mintime" : 8.8010E-07, + "maxtime" : 5.3300E-06, + "ncalls" : 600 + }, + { + "timername" : "IO (read)", + "totaltime" : 8.9977E-04, + "mintime" : 8.9034E-07, + "maxtime" : 3.2499E-06, + "ncalls" : 600 + }, + { + "timername" : "abcof", + "totaltime" : 0.58148, + "mintime" : 5.6316E-04, + "maxtime" : 3.4661E-02, + "ncalls" : 600, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.14896, + "mintime" : 3.4451E-05, + "maxtime" : 3.4005E-02, + "ncalls" : 1200 + }, + { + "timername" : "fill work array", + "totaltime" : 3.4539E-03, + "mintime" : 3.9302E-06, + "maxtime" : 9.3100E-06, + "ncalls" : 600 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.13291, + "mintime" : 1.7769E-04, + "maxtime" : 3.0420E-04, + "ncalls" : 600 + }, + { + "timername" : "gemm", + "totaltime" : 0.28814, + "mintime" : 2.7719E-04, + "maxtime" : 3.4298E-02, + "ncalls" : 600 + }, + { + "timername" : "local orbitals", + "totaltime" : 1.5273E-04, + "mintime" : 1.8999E-07, + "maxtime" : 1.0380E-05, + "ncalls" : 600 + }, + { + "timername" : "invsym atoms", + "totaltime" : 2.6508E-03, + "mintime" : 2.5900E-06, + "maxtime" : 1.7350E-05, + "ncalls" : 600 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 2.0129E-03, + "mintime" : 2.9299E-06, + "maxtime" : 8.4201E-06, + "ncalls" : 600 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 1.5410E-03, + "mintime" : 2.3800E-06, + "maxtime" : 5.3211E-06, + "ncalls" : 600 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 5.4017E-02, + "mintime" : 7.7732E-05, + "maxtime" : 1.7645E-04, + "ncalls" : 600 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 2.9098E-04, + "mintime" : 3.7020E-07, + "maxtime" : 3.4296E-06, + "ncalls" : 600 + }, + { + "timername" : "pwden", + "totaltime" : 1.60679, + "mintime" : 9.7892E-04, + "maxtime" : 0.13399, + "ncalls" : 600 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.1184E-02, + "mintime" : 1.1034E-03, + "maxtime" : 1.1329E-03, + "ncalls" : 10 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 1.9363E-02, + "mintime" : 3.6644E-04, + "maxtime" : 2.9282E-03, + "ncalls" : 20 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.14884, + "mintime" : 1.0318E-02, + "maxtime" : 3.9372E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.11588, + "mintime" : 8.6536E-03, + "maxtime" : 3.6187E-02, + "ncalls" : 10 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 2.2035E-03, + "mintime" : 1.5284E-04, + "maxtime" : 3.8381E-04, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 6.6371E-05, + "mintime" : 6.3400E-06, + "maxtime" : 7.3202E-06, + "ncalls" : 10 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.36022, + "mintime" : 1.3059E-02, + "maxtime" : 6.9315E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 6.5066E-02, + "mintime" : 2.3028E-03, + "maxtime" : 3.8125E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.6420E-05, + "mintime" : 4.4983E-07, + "maxtime" : 1.1140E-05, + "ncalls" : 10 + }, + { + "timername" : "metric", + "totaltime" : 6.4297E-02, + "mintime" : 2.2475E-03, + "maxtime" : 3.8042E-02, + "ncalls" : 10 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.18977, + "mintime" : 2.0640E-05, + "maxtime" : 5.9287E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.18951, + "mintime" : 2.7867E-03, + "maxtime" : 5.9258E-02, + "ncalls" : 9, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 1.6254E-03, + "mintime" : 2.7986E-07, + "maxtime" : 9.3703E-05, + "ncalls" : 45 + }, + { + "timername" : "metric", + "totaltime" : 0.18563, + "mintime" : 1.9680E-03, + "maxtime" : 3.7384E-02, + "ncalls" : 45 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 8.8480E-04, + "mintime" : 2.5984E-07, + "maxtime" : 5.0712E-05, + "ncalls" : 45 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.10536, + "mintime" : 6.7597E-03, + "maxtime" : 4.1364E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 5.3495E-06, + "mintime" : 3.3993E-07, + "maxtime" : 8.0001E-07, + "ncalls" : 10 + }, + { + "timername" : "Density output", + "totaltime" : 0.10527, + "mintime" : 6.7503E-03, + "maxtime" : 4.1353E-02, + "ncalls" : 10 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/out.error b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/out.error new file mode 100644 index 000000000..b8f85d833 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/out.error @@ -0,0 +1,11 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.154 0.034 GB/ 217440 kB diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/out.xml b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/out.xml new file mode 100644 index 000000000..0fb92e92e --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/out.xml @@ -0,0 +1,1200 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.437500 0.437500 0.437500 + 0.312500 0.437500 0.437500 + 0.187500 0.437500 0.437500 + 0.062500 0.437500 0.437500 + 0.062500 0.500000 0.500000 + 0.187500 0.562500 0.562500 + 0.312500 0.562500 0.562500 + 0.437500 0.437500 0.562500 + 0.312500 0.312500 0.437500 + 0.187500 0.312500 0.437500 + 0.125000 0.375000 0.437500 + 0.125000 0.437500 0.500000 + 0.187500 0.500000 0.625000 + 0.312500 0.437500 0.687500 + 0.312500 0.437500 0.562500 + 0.250000 0.250000 0.437500 + 0.250000 0.375000 0.437500 + 0.250000 0.437500 0.500000 + 0.250000 0.437500 0.625000 + 0.250000 0.500000 0.687500 + 0.187500 0.437500 0.562500 + 0.375000 0.375000 0.437500 + 0.375000 0.437500 0.500000 + 0.375000 0.437500 0.625000 + 0.250000 0.562500 0.625000 + 0.125000 0.500000 0.562500 + 0.437500 0.500000 0.500000 + 0.375000 0.500000 0.562500 + 0.250000 0.500000 0.562500 + 0.375000 0.375000 0.562500 + 0.250000 0.375000 0.562500 + 0.312500 0.312500 0.562500 + 0.312500 0.312500 0.312500 + 0.187500 0.312500 0.312500 + 0.062500 0.312500 0.312500 + 0.062500 0.375000 0.375000 + 0.187500 0.500000 0.500000 + 0.375000 0.375000 0.687500 + 0.187500 0.187500 0.312500 + 0.125000 0.250000 0.312500 + 0.125000 0.312500 0.375000 + 0.187500 0.375000 0.500000 + 0.312500 0.500000 0.625000 + 0.250000 0.250000 0.312500 + 0.250000 0.312500 0.375000 + 0.250000 0.312500 0.500000 + 0.312500 0.375000 0.625000 + 0.312500 0.375000 0.375000 + 0.312500 0.375000 0.500000 + 0.312500 0.500000 0.500000 + 0.187500 0.187500 0.187500 + 0.062500 0.187500 0.187500 + 0.062500 0.250000 0.250000 + 0.187500 0.375000 0.375000 + 0.125000 0.125000 0.187500 + 0.125000 0.187500 0.250000 + 0.187500 0.250000 0.375000 + 0.187500 0.250000 0.250000 + 0.062500 0.062500 0.062500 + 0.062500 0.125000 0.125000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/shell.out b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/shell.out new file mode 100644 index 000000000..62e84d676 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b68d9fd983a94cdaedd26045d5e657c2/shell.out @@ -0,0 +1,60 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 8 x 8 + Number of k points: 60 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 8.1561430444018281 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.7045407188785200 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.86723632122238503 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.50720926539108402 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.20766192626569785 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.8297442458011251E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2968460394233066E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.2933536147935779E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.5984757966188287E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.6861109805233685E-004 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/inp.xml b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/inp.xml new file mode 100644 index 000000000..71423fc32 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/inp.xml @@ -0,0 +1,405 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/juDFT_times.json b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/juDFT_times.json new file mode 100644 index 000000000..a4af3bc2b --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/juDFT_times.json @@ -0,0 +1,713 @@ +{ + "timername" : "Total Run", + "totaltime" : 200.90170, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 4.7073E-02, + "mintime" : 4.7073E-02, + "maxtime" : 4.7073E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 3.0359E-03, + "mintime" : 3.0359E-03, + "maxtime" : 3.0359E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 7.9452E-03, + "mintime" : 7.9452E-03, + "maxtime" : 7.9452E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.0201E-05, + "mintime" : 4.0201E-05, + "maxtime" : 4.0201E-05, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 3.9031E-05, + "mintime" : 3.9031E-05, + "maxtime" : 3.9031E-05, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 0.84484, + "mintime" : 0.84484, + "maxtime" : 0.84484, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.34135, + "mintime" : 0.16493, + "maxtime" : 0.17642, + "ncalls" : 2 + }, + { + "timername" : "cdntot", + "totaltime" : 1.3960E-03, + "mintime" : 1.3960E-03, + "maxtime" : 1.3960E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 7.5996E-07, + "mintime" : 7.5996E-07, + "maxtime" : 7.5996E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 4.5352E-03, + "mintime" : 4.5352E-03, + "maxtime" : 4.5352E-03, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 199.99753, + "mintime" : 12.31753, + "maxtime" : 12.96224, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 11.49923, + "mintime" : 0.67988, + "maxtime" : 0.94584, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.59914, + "mintime" : 2.7618E-02, + "maxtime" : 6.3724E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.45721, + "mintime" : 2.1087E-02, + "maxtime" : 5.4914E-02, + "ncalls" : 16 + }, + { + "timername" : "loop", + "totaltime" : 0.14150, + "mintime" : 5.9666E-03, + "maxtime" : 2.4409E-02, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Vacuum", + "totaltime" : 6.7752E-02, + "mintime" : 2.1003E-03, + "maxtime" : 3.3622E-02, + "ncalls" : 16 + }, + { + "timername" : "interstitial", + "totaltime" : 0.26659, + "mintime" : 1.3287E-02, + "maxtime" : 3.6734E-02, + "ncalls" : 16 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.24973, + "mintime" : 7.8917E-03, + "maxtime" : 3.6103E-02, + "ncalls" : 16 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.17216, + "mintime" : 2.1514E-03, + "maxtime" : 9.1293E-02, + "ncalls" : 16 + }, + { + "timername" : "Vxc in vacuum", + "totaltime" : 3.16608, + "mintime" : 0.16040, + "maxtime" : 0.21936, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "warp", + "totaltime" : 0.64155, + "mintime" : 1.3912E-02, + "maxtime" : 4.2039E-02, + "ncalls" : 32 + } + ] + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.90547, + "mintime" : 2.8435E-02, + "maxtime" : 0.20285, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.0276E-03, + "mintime" : 8.9123E-05, + "maxtime" : 2.5360E-04, + "ncalls" : 16 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.33793, + "mintime" : 7.4393E-03, + "maxtime" : 9.2841E-02, + "ncalls" : 16 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 3.3998E-06, + "mintime" : 1.7975E-07, + "maxtime" : 3.8976E-07, + "ncalls" : 16 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.33795, + "mintime" : 2.1628E-03, + "maxtime" : 9.6953E-02, + "ncalls" : 32 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 7.0506E-06, + "mintime" : 2.9989E-07, + "maxtime" : 6.8033E-07, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 6.02372, + "mintime" : 0.34067, + "maxtime" : 0.39410, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.0267E-03, + "mintime" : 3.4142E-04, + "maxtime" : 4.9816E-04, + "ncalls" : 16 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 2.01158, + "mintime" : 3.0899E-02, + "maxtime" : 6.4933E-02, + "ncalls" : 48 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 0.72301, + "mintime" : 1.6468E-03, + "maxtime" : 2.4241E-02, + "ncalls" : 192 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 3.1299E-05, + "mintime" : 1.3299E-06, + "maxtime" : 3.8198E-06, + "ncalls" : 16 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 147.75842, + "mintime" : 9.17060, + "maxtime" : 9.31842, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 147.75841, + "mintime" : 9.17060, + "maxtime" : 9.31842, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 12.02560, + "mintime" : 0.72059, + "maxtime" : 0.77191, + "ncalls" : 16 + }, + { + "timername" : "tlmplm", + "totaltime" : 0.14699, + "mintime" : 8.8888E-03, + "maxtime" : 1.0099E-02, + "ncalls" : 16 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.39786, + "mintime" : 2.0883E-04, + "maxtime" : 1.0152E-02, + "ncalls" : 1536 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 41.95381, + "mintime" : 1.9370E-02, + "maxtime" : 4.6502E-02, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.26649, + "mintime" : 7.3092E-05, + "maxtime" : 1.0090E-02, + "ncalls" : 1536 + }, + { + "timername" : "Interstitial part", + "totaltime" : 0.60570, + "mintime" : 3.2722E-04, + "maxtime" : 6.0224E-03, + "ncalls" : 1536 + }, + { + "timername" : "MT part", + "totaltime" : 30.26311, + "mintime" : 1.4021E-02, + "maxtime" : 4.0697E-02, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.24429, + "mintime" : 2.8531E-05, + "maxtime" : 1.3962E-02, + "ncalls" : 4608 + }, + { + "timername" : "spherical setup", + "totaltime" : 10.01001, + "mintime" : 1.1331E-03, + "maxtime" : 2.0614E-02, + "ncalls" : 4608 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 18.13083, + "mintime" : 3.0200E-03, + "maxtime" : 2.1700E-02, + "ncalls" : 4608 + }, + { + "timername" : "LO setup", + "totaltime" : 1.85962, + "mintime" : 1.9908E-04, + "maxtime" : 1.8193E-02, + "ncalls" : 4608, + "subtimers": [ + { + "timername" : "hlomat", + "totaltime" : 1.31384, + "mintime" : 1.7624E-04, + "maxtime" : 1.8167E-02, + "ncalls" : 4608 + } + ] + } + ] + }, + { + "timername" : "Vacuum part", + "totaltime" : 10.33552, + "mintime" : 4.3934E-03, + "maxtime" : 2.6701E-02, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "vacfun", + "totaltime" : 8.97437, + "mintime" : 1.7986E-03, + "maxtime" : 2.2540E-02, + "ncalls" : 3072 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 0.20524, + "mintime" : 9.6453E-05, + "maxtime" : 1.0082E-02, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.12074, + "mintime" : 4.7381E-05, + "maxtime" : 9.9871E-03, + "ncalls" : 1536 + }, + { + "timername" : "t_mat_free", + "totaltime" : 8.0801E-04, + "mintime" : 1.1967E-07, + "maxtime" : 6.0024E-07, + "ncalls" : 3072 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 93.17539, + "mintime" : 5.1493E-02, + "maxtime" : 8.0134E-02, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 3.6619E-02, + "mintime" : 6.4801E-06, + "maxtime" : 5.9642E-05, + "ncalls" : 1536 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 9.6054E-04, + "mintime" : 1.2992E-07, + "maxtime" : 1.1004E-06, + "ncalls" : 4608 + }, + { + "timername" : "EV output", + "totaltime" : 4.7919E-02, + "mintime" : 2.1640E-05, + "maxtime" : 5.9333E-03, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 3.9427E-02, + "mintime" : 1.6650E-05, + "maxtime" : 5.9276E-03, + "ncalls" : 1536 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 4.3247E-02, + "mintime" : 2.5686E-03, + "maxtime" : 4.0260E-03, + "ncalls" : 16 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 38.46239, + "mintime" : 2.33997, + "maxtime" : 2.71059, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 32.19270, + "mintime" : 0.92137, + "maxtime" : 1.34642, + "ncalls" : 32, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 0.11357, + "mintime" : 2.9153E-03, + "maxtime" : 1.3439E-02, + "ncalls" : 32 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.44051, + "mintime" : 1.8157E-04, + "maxtime" : 3.4158E-02, + "ncalls" : 1536 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 6.5653E-02, + "mintime" : 4.4000E-06, + "maxtime" : 2.9943E-02, + "ncalls" : 1536 + }, + { + "timername" : "IO (read)", + "totaltime" : 1.5180E-02, + "mintime" : 7.2904E-06, + "maxtime" : 1.8041E-05, + "ncalls" : 1536 + }, + { + "timername" : "abcof", + "totaltime" : 7.16993, + "mintime" : 2.8040E-03, + "maxtime" : 3.9196E-02, + "ncalls" : 1536, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.36230, + "mintime" : 2.8881E-05, + "maxtime" : 3.3962E-02, + "ncalls" : 4608 + }, + { + "timername" : "fill work array", + "totaltime" : 0.12770, + "mintime" : 6.8899E-06, + "maxtime" : 2.9932E-02, + "ncalls" : 4608 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.91015, + "mintime" : 7.9362E-05, + "maxtime" : 3.4084E-02, + "ncalls" : 4608 + }, + { + "timername" : "gemm", + "totaltime" : 5.62555, + "mintime" : 7.1064E-04, + "maxtime" : 3.5371E-02, + "ncalls" : 4608 + }, + { + "timername" : "local orbitals", + "totaltime" : 8.1973E-02, + "mintime" : 7.7700E-06, + "maxtime" : 3.3941E-02, + "ncalls" : 4608 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 0.11858, + "mintime" : 2.9031E-05, + "maxtime" : 2.5967E-02, + "ncalls" : 1536 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 4.3236E-02, + "mintime" : 7.3309E-06, + "maxtime" : 2.9916E-02, + "ncalls" : 1536 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 1.29684, + "mintime" : 4.3864E-04, + "maxtime" : 3.4928E-02, + "ncalls" : 1536 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 0.20226, + "mintime" : 1.0958E-04, + "maxtime" : 1.0062E-02, + "ncalls" : 1536 + }, + { + "timername" : "pwden", + "totaltime" : 15.16558, + "mintime" : 2.8555E-03, + "maxtime" : 0.11091, + "ncalls" : 1536 + }, + { + "timername" : "vacden", + "totaltime" : 7.19469, + "mintime" : 2.8963E-03, + "maxtime" : 3.9516E-02, + "ncalls" : 1536 + }, + { + "timername" : "cdnmt", + "totaltime" : 0.27467, + "mintime" : 5.6341E-03, + "maxtime" : 4.1097E-02, + "ncalls" : 32 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 0.15415, + "mintime" : 1.4205E-03, + "maxtime" : 3.8192E-02, + "ncalls" : 32 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 6.09802, + "mintime" : 0.34157, + "maxtime" : 0.44699, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 5.10920, + "mintime" : 0.12996, + "maxtime" : 0.19251, + "ncalls" : 32 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 6.5380E-03, + "mintime" : 2.9800E-04, + "maxtime" : 6.7309E-04, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 1.5560E-03, + "mintime" : 6.2571E-05, + "maxtime" : 1.6121E-04, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 2.20669, + "mintime" : 1.7259E-02, + "maxtime" : 0.32017, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 0.28296, + "mintime" : 6.7043E-03, + "maxtime" : 4.7012E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 2.3063E-05, + "mintime" : 4.2003E-07, + "maxtime" : 1.3581E-05, + "ncalls" : 16 + }, + { + "timername" : "metric", + "totaltime" : 0.14324, + "mintime" : 4.2105E-03, + "maxtime" : 4.2498E-02, + "ncalls" : 16 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 1.72242, + "mintime" : 4.7226E-04, + "maxtime" : 0.29451, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 1.68367, + "mintime" : 7.5516E-03, + "maxtime" : 0.29150, + "ncalls" : 14, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 0.64331, + "mintime" : 3.1013E-07, + "maxtime" : 3.3983E-02, + "ncalls" : 92 + }, + { + "timername" : "metric", + "totaltime" : 0.53415, + "mintime" : 4.0755E-03, + "maxtime" : 3.4079E-02, + "ncalls" : 92 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 0.20388, + "mintime" : 2.5006E-07, + "maxtime" : 7.3466E-03, + "ncalls" : 92 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.20125, + "mintime" : 9.8009E-03, + "maxtime" : 4.2125E-02, + "ncalls" : 16, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 1.8920E-05, + "mintime" : 6.7987E-07, + "maxtime" : 2.0801E-06, + "ncalls" : 16 + }, + { + "timername" : "Density output", + "totaltime" : 0.19517, + "mintime" : 9.4577E-03, + "maxtime" : 4.1780E-02, + "ncalls" : 16 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/out.error b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/out.error new file mode 100644 index 000000000..614caec9c --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.288 0.170 GB/ 371000 kB diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/out.xml b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/out.xml new file mode 100644 index 000000000..dd13af075 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/out.xml @@ -0,0 +1,3493 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + 0.0 0.0 0.0 + + + + + + + + + + + + + + + + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + -0.437500 0.458333 0.000000 + -0.312500 0.458333 0.000000 + -0.187500 0.458333 0.000000 + -0.062500 0.458333 0.000000 + 0.062500 0.458333 0.000000 + 0.187500 0.458333 0.000000 + 0.312500 0.458333 0.000000 + 0.437500 0.458333 0.000000 + -0.437500 0.375000 0.000000 + -0.312500 0.375000 0.000000 + -0.187500 0.375000 0.000000 + -0.062500 0.375000 0.000000 + 0.062500 0.375000 0.000000 + 0.187500 0.375000 0.000000 + 0.312500 0.375000 0.000000 + 0.437500 0.375000 0.000000 + -0.437500 0.291667 0.000000 + -0.312500 0.291667 0.000000 + -0.187500 0.291667 0.000000 + -0.062500 0.291667 0.000000 + 0.062500 0.291667 0.000000 + 0.187500 0.291667 0.000000 + 0.312500 0.291667 0.000000 + 0.437500 0.291667 0.000000 + -0.437500 0.208333 0.000000 + -0.312500 0.208333 0.000000 + -0.187500 0.208333 0.000000 + -0.062500 0.208333 0.000000 + 0.062500 0.208333 0.000000 + 0.187500 0.208333 0.000000 + 0.312500 0.208333 0.000000 + 0.437500 0.208333 0.000000 + -0.437500 0.125000 0.000000 + -0.312500 0.125000 0.000000 + -0.187500 0.125000 0.000000 + -0.062500 0.125000 0.000000 + 0.062500 0.125000 0.000000 + 0.187500 0.125000 0.000000 + 0.312500 0.125000 0.000000 + 0.437500 0.125000 0.000000 + -0.437500 0.041667 0.000000 + -0.312500 0.041667 0.000000 + -0.187500 0.041667 0.000000 + -0.062500 0.041667 0.000000 + 0.062500 0.041667 0.000000 + 0.187500 0.041667 0.000000 + 0.312500 0.041667 0.000000 + 0.437500 0.041667 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/shell.out b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/shell.out new file mode 100644 index 000000000..caf8c9b39 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-ca6329e51a3a7004e2d142c7c6950e98/shell.out @@ -0,0 +1,90 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 12 x 1 + Number of k points: 48 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 34.426910796751940 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 20.092989560100420 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 14.025008630427257 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 13.685865461477318 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 15.803600940921678 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 6 Distance: 13.972182695468929 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 7 Distance: 6.6428015080855696 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 8 Distance: 6.3036001940890634 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 9 Distance: 4.3160338263069322 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 3.4679819520091280 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 11 Distance: 2.1361027182954548 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 12 Distance: 1.6393003938144974 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 13 Distance: 0.68623041414826402 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 14 Distance: 0.66941323583368106 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 15 Distance: 0.37131671209048295 + Test for time of next iteration: + Time provided (min): 60.000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 16 Distance: 0.29523483043926846 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/Local.1 b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/Local.1 new file mode 100644 index 000000000..845e91878 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/Local.1 @@ -0,0 +1,1322 @@ + #energy Total INT Sym MT:1s MT:1p MT:1d MT:1f + -0.19142664E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.19113803E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.19084942E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.19056082E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.19027221E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18998361E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18969500E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18940640E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18911779E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18882919E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18854058E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18825197E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18796337E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18767476E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18738616E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18709755E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18680895E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18652034E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18623174E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18594313E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18565452E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18536592E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18507731E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18478871E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18450010E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18421150E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18392289E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18363428E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18334568E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18305707E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18276847E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18247986E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18219126E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18190265E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18161405E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18132544E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18103683E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18074823E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18045962E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.18017102E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17988241E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17959381E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17930520E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17901659E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17872799E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17843938E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17815078E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17786217E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17757357E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17728496E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17699636E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17670775E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17641914E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17613054E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17584193E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17555333E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17526472E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17497612E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17468751E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17439891E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17411030E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17382169E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17353309E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17324448E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17295588E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17266727E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17237867E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17209006E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17180145E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17151285E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17122424E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17093564E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17064703E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17035843E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.17006982E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16978122E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16949261E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16920400E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16891540E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16862679E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16833819E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16804958E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16776098E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16747237E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16718376E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16689516E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16660655E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16631795E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16602934E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16574074E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16545213E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16516353E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16487492E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16458631E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16429771E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16400910E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16372050E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16343189E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16314329E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16285468E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16256608E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16227747E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16198886E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16170026E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16141165E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16112305E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16083444E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16054584E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.16025723E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15996862E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15968002E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15939141E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15910281E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15881420E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15852560E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15823699E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15794839E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15765978E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15737117E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15708257E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15679396E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15650536E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15621675E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15592815E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15563954E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15535093E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15506233E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15477372E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15448512E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15419651E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15390791E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15361930E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15333070E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15304209E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15275348E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15246488E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15217627E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15188767E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15159906E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15131046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15102185E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15073324E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15044464E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.15015603E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14986743E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14957882E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14929022E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14900161E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14871301E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14842440E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14813579E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14784719E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14755858E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14726998E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14698137E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14669277E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14640416E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14611556E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14582695E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14553834E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14524974E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14496113E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14467253E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14438392E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14409532E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14380671E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14351810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14322950E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14294089E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14265229E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14236368E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14207508E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14178647E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14149787E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14120926E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14092065E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14063205E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14034344E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.14005484E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13976623E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13947763E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13918902E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13890041E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13861181E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13832320E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13803460E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13774599E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13745739E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13716878E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13688018E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13659157E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13630296E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13601436E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13572575E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13543715E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13514854E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13485994E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13457133E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13428273E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13399412E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13370551E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13341691E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13312830E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13283970E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13255109E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13226249E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13197388E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13168527E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13139667E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13110806E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13081946E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13053085E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.13024225E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12995364E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12966504E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12937643E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12908782E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12879922E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12851061E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12822201E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12793340E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12764480E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12735619E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12706758E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12677898E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12649037E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12620177E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12591316E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12562456E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12533595E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12504735E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12475874E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -0.12447013E+02 0.56889790E-08 0.26083472E-08 0.00000000E+00 0.15295969E-08 0.44562805E-11 0.23824679E-12 0.60244448E-11 + -0.12418153E+02 0.17919934E-07 0.82161332E-08 0.00000000E+00 0.48181362E-08 0.14037009E-10 0.75046273E-12 0.18976630E-10 + -0.12389292E+02 0.53963140E-07 0.24741629E-07 0.00000000E+00 0.14509080E-07 0.42270307E-10 0.22599037E-11 0.57145220E-10 + -0.12360432E+02 0.15535197E-06 0.71227523E-07 0.00000000E+00 0.41769516E-07 0.12169002E-09 0.65059317E-11 0.16451271E-09 + -0.12331571E+02 0.42755803E-06 0.19603162E-06 0.00000000E+00 0.11495761E-06 0.33491397E-09 0.17905555E-10 0.45277013E-09 + -0.12302711E+02 0.11420141E-05 0.52357023E-06 0.00000000E+00 0.30703310E-06 0.92984993E-09 0.49837783E-10 0.12091214E-08 + -0.12273850E+02 0.28833783E-05 0.13218991E-05 0.00000000E+00 0.77519011E-06 0.23697626E-08 0.12708896E-09 0.30526655E-08 + -0.12244990E+02 0.69661731E-05 0.31936142E-05 0.00000000E+00 0.18728025E-05 0.57914713E-08 0.31081673E-09 0.73747269E-08 + -0.12216129E+02 0.16108178E-04 0.73845513E-05 0.00000000E+00 0.43304509E-05 0.13581500E-07 0.72952533E-09 0.17051634E-07 + -0.12187268E+02 0.35659652E-04 0.16347140E-04 0.00000000E+00 0.95862813E-05 0.30585059E-07 0.16445739E-08 0.37744788E-07 + -0.12158408E+02 0.75618720E-04 0.34663880E-04 0.00000000E+00 0.20327539E-04 0.66280635E-07 0.35689679E-08 0.80030935E-07 + -0.12129547E+02 0.15361606E-03 0.70414873E-04 0.00000000E+00 0.41292492E-04 0.13809984E-06 0.74475538E-08 0.16255633E-06 + -0.12100687E+02 0.29914591E-03 0.13711538E-03 0.00000000E+00 0.80406604E-04 0.27718800E-06 0.14975234E-07 0.31650094E-06 + -0.12071826E+02 0.55877173E-03 0.25609868E-03 0.00000000E+00 0.15017980E-03 0.53660806E-06 0.29050778E-07 0.59106373E-06 + -0.12042966E+02 0.10018835E-02 0.45914866E-03 0.00000000E+00 0.26925010E-03 0.10033561E-05 0.54449558E-07 0.10595095E-05 + -0.12014105E+02 0.17258092E-02 0.79083243E-03 0.00000000E+00 0.46375124E-03 0.18139530E-05 0.98702929E-07 0.18245048E-05 + -0.11985244E+02 0.28589218E-02 0.13099076E-02 0.00000000E+00 0.76813758E-03 0.31749438E-05 0.17327448E-06 0.30212879E-05 + -0.11956384E+02 0.45597885E-02 0.20889099E-02 0.00000000E+00 0.12249418E-02 0.53859799E-05 0.29490539E-06 0.48166110E-05 + -0.11927523E+02 0.70110163E-02 0.32113033E-02 0.00000000E+00 0.18831035E-02 0.88638871E-05 0.48705721E-06 0.74020296E-05 + -0.11898663E+02 0.10407097E-01 0.47658789E-02 0.00000000E+00 0.27946840E-02 0.14163105E-04 0.78120812E-06 0.10980834E-04 + -0.11869802E+02 0.14936622E-01 0.68385766E-02 0.00000000E+00 0.40100715E-02 0.21984670E-04 0.12175628E-05 0.15749063E-04 + -0.11840942E+02 0.20760853E-01 0.95026509E-02 0.00000000E+00 0.55722148E-02 0.33168339E-04 0.18449089E-05 0.21872752E-04 + -0.11812081E+02 0.27991007E-01 0.12808269E-01 0.00000000E+00 0.75105272E-02 0.48658763E-04 0.27190795E-05 0.29463998E-04 + -0.11783221E+02 0.36667660E-01 0.16773104E-01 0.00000000E+00 0.98353724E-02 0.69446180E-04 0.39000547E-05 0.38559425E-04 + -0.11754360E+02 0.46745479E-01 0.21375395E-01 0.00000000E+00 0.12534002E-01 0.96487443E-04 0.54479652E-05 0.49104489E-04 + -0.11725499E+02 0.58086864E-01 0.26551101E-01 0.00000000E+00 0.15568889E-01 0.13062587E-03 0.74189917E-05 0.60947246E-04 + -0.11696639E+02 0.70467461E-01 0.32196487E-01 0.00000000E+00 0.18879248E-01 0.17253188E-03 0.98622569E-05 0.73844633E-04 + -0.11667778E+02 0.83595765E-01 0.38177139E-01 0.00000000E+00 0.22386324E-01 0.22268714E-03 0.12818904E-04 0.87483460E-04 + -0.11638918E+02 0.97146459E-01 0.44343248E-01 0.00000000E+00 0.26002344E-01 0.28142159E-03 0.16323814E-04 0.10151566E-03 + -0.11610057E+02 0.11080313E+00 0.50549155E-01 0.00000000E+00 0.29641984E-01 0.34899027E-03 0.20409244E-04 0.11560324E-03 + -0.11581197E+02 0.12430217E+00 0.56673438E-01 0.00000000E+00 0.33234132E-01 0.42566205E-03 0.25109027E-04 0.12946445E-03 + -0.11552336E+02 0.13746663E+00 0.62634398E-01 0.00000000E+00 0.36730968E-01 0.51177568E-03 0.30461079E-04 0.14290937E-03 + -0.11523475E+02 0.15022040E+00 0.68396600E-01 0.00000000E+00 0.40111806E-01 0.60773429E-03 0.36506961E-04 0.15585509E-03 + -0.11494615E+02 0.16257831E+00 0.73966352E-01 0.00000000E+00 0.43380450E-01 0.71392625E-03 0.43287921E-04 0.16831553E-03 + -0.11465754E+02 0.17461548E+00 0.79377774E-01 0.00000000E+00 0.46557047E-01 0.83059666E-03 0.50838783E-04 0.18036971E-03 + -0.11436894E+02 0.18642531E+00 0.84673621E-01 0.00000000E+00 0.49666848E-01 0.95769749E-03 0.59180530E-04 0.19211791E-03 + -0.11408033E+02 0.19807784E+00 0.89886276E-01 0.00000000E+00 0.52729081E-01 0.10947506E-02 0.68312697E-04 0.20363819E-03 + -0.11379173E+02 0.20958704E+00 0.95022855E-01 0.00000000E+00 0.55748200E-01 0.12407361E-02 0.78205304E-04 0.21495222E-03 + -0.11350312E+02 0.22089027E+00 0.10005589E+00 0.00000000E+00 0.58708390E-01 0.13940062E-02 0.88789908E-04 0.22600404E-03 + -0.11321452E+02 0.23183978E+00 0.10491953E+00 0.00000000E+00 0.61571278E-01 0.15522422E-02 0.99951356E-04 0.23665122E-03 + -0.11292591E+02 0.24220648E+00 0.10951127E+00 0.00000000E+00 0.64276910E-01 0.17125021E-02 0.11152484E-03 0.24666871E-03 + -0.11263730E+02 0.25170103E+00 0.11370144E+00 0.00000000E+00 0.66749260E-01 0.18714600E-02 0.12330663E-03 0.25576979E-03 + -0.11234870E+02 0.26002007E+00 0.11735396E+00 0.00000000E+00 0.68908383E-01 0.20259317E-02 0.13508682E-03 0.26365212E-03 + -0.11206009E+02 0.26692287E+00 0.12036067E+00 0.00000000E+00 0.70690592E-01 0.21737257E-02 0.14670794E-03 0.27007394E-03 + -0.11177149E+02 0.27233125E+00 0.12268607E+00 0.00000000E+00 0.72074794E-01 0.23146999E-02 0.15814174E-03 0.27495378E-03 + -0.11148288E+02 0.27642891E+00 0.12441188E+00 0.00000000E+00 0.73108746E-01 0.24517364E-02 0.16956409E-03 0.27846993E-03 + -0.11119428E+02 0.27972221E+00 0.12576436E+00 0.00000000E+00 0.73925190E-01 0.25912146E-02 0.18139760E-03 0.28112199E-03 + -0.11090567E+02 0.28302313E+00 0.12710681E+00 0.00000000E+00 0.74737568E-01 0.27425832E-02 0.19429207E-03 0.28371532E-03 + -0.11061706E+02 0.28733160E+00 0.12888705E+00 0.00000000E+00 0.75809192E-01 0.29168162E-02 0.20902458E-03 0.28724532E-03 + -0.11032846E+02 0.29362513E+00 0.13154333E+00 0.00000000E+00 0.77398002E-01 0.31238820E-02 0.22632491E-03 0.29268942E-03 + -0.11003985E+02 0.30259960E+00 0.13538853E+00 0.00000000E+00 0.79688389E-01 0.33697379E-02 0.24665982E-03 0.30075010E-03 + -0.10975125E+02 0.31443103E+00 0.14050353E+00 0.00000000E+00 0.82728449E-01 0.36536486E-02 0.27003234E-03 0.31161829E-03 + -0.10946264E+02 0.32863438E+00 0.14667416E+00 0.00000000E+00 0.86392703E-01 0.39667116E-02 0.29586171E-03 0.32483252E-03 + -0.10917404E+02 0.34407623E+00 0.15339668E+00 0.00000000E+00 0.90385226E-01 0.42922645E-02 0.32299788E-03 0.33929007E-03 + -0.10888543E+02 0.35915964E+00 0.15996014E+00 0.00000000E+00 0.94288011E-01 0.46084179E-02 0.34989529E-03 0.35342811E-03 + -0.10859683E+02 0.37215049E+00 0.16559177E+00 0.00000000E+00 0.97646527E-01 0.48923640E-02 0.37492622E-03 0.36554422E-03 + -0.10830822E+02 0.38157150E+00 0.16963235E+00 0.00000000E+00 0.10007307E+00 0.51255521E-02 0.39676902E-03 0.37418356E-03 + -0.10801961E+02 0.38656438E+00 0.17169737E+00 0.00000000E+00 0.10134179E+00 0.52984464E-02 0.41477330E-03 0.37849459E-03 + -0.10773101E+02 0.38712246E+00 0.17178055E+00 0.00000000E+00 0.10144975E+00 0.54135548E-02 0.42919712E-03 0.37845760E-03 + -0.10744240E+02 0.38412668E+00 0.17026992E+00 0.00000000E+00 0.10062645E+00 0.54857782E-02 0.44123614E-03 0.37492062E-03 + -0.10715380E+02 0.37916972E+00 0.16787000E+00 0.00000000E+00 0.99287788E-01 0.55398240E-02 0.45281902E-03 0.36942794E-03 + -0.10686519E+02 0.37421173E+00 0.16544915E+00 0.00000000E+00 0.97945948E-01 0.56052440E-02 0.46621022E-03 0.36388412E-03 + -0.10657659E+02 0.37115827E+00 0.16385262E+00 0.00000000E+00 0.97098809E-01 0.57103535E-02 0.48352101E-03 0.36014230E-03 + -0.10628798E+02 0.37147131E+00 0.16373010E+00 0.00000000E+00 0.97128109E-01 0.58766114E-02 0.50625984E-03 0.35962480E-03 + -0.10599938E+02 0.37590973E+00 0.16542067E+00 0.00000000E+00 0.98231554E-01 0.61148644E-02 0.53504126E-03 0.36307050E-03 + -0.10571077E+02 0.38445474E+00 0.16891944E+00 0.00000000E+00 0.10040338E+00 0.64242813E-02 0.56952663E-03 0.37046235E-03 + -0.10542216E+02 0.39641972E+00 0.17392568E+00 0.00000000E+00 0.10346329E+00 0.67939955E-02 0.60860080E-03 0.38113485E-03 + -0.10513356E+02 0.41069498E+00 0.17995054E+00 0.00000000E+00 0.10712074E+00 0.72067416E-02 0.65072376E-03 0.39401279E-03 + -0.10484495E+02 0.42604796E+00 0.18644930E+00 0.00000000E+00 0.11105376E+00 0.76433170E-02 0.69435170E-03 0.40790386E-03 + -0.10455635E+02 0.44139579E+00 0.19294153E+00 0.00000000E+00 0.11498043E+00 0.80866212E-02 0.73830878E-03 0.42176413E-03 + -0.10426774E+02 0.45598663E+00 0.19909127E+00 0.00000000E+00 0.11870648E+00 0.85243151E-02 0.78201315E-03 0.43487454E-03 + -0.10397914E+02 0.46945900E+00 0.20473377E+00 0.00000000E+00 0.12214059E+00 0.89496274E-02 0.82550385E-03 0.44689833E-03 + -0.10369053E+02 0.48178600E+00 0.20985182E+00 0.00000000E+00 0.12527955E+00 0.93604344E-02 0.86927806E-03 0.45782625E-03 + -0.10340192E+02 0.49314077E+00 0.21451759E+00 0.00000000E+00 0.12817255E+00 0.97571910E-02 0.91400027E-03 0.46784479E-03 + -0.10311332E+02 0.50373720E+00 0.21882342E+00 0.00000000E+00 0.13087895E+00 0.10140579E-01 0.96018476E-03 0.47717995E-03 + -0.10282471E+02 0.51369772E+00 0.22282417E+00 0.00000000E+00 0.13343321E+00 0.10509652E-01 0.10079500E-02 0.48596721E-03 + -0.10253611E+02 0.52298169E+00 0.22650577E+00 0.00000000E+00 0.13582591E+00 0.10860955E-01 0.10569110E-02 0.49418059E-03 + -0.10224750E+02 0.53138122E+00 0.22978287E+00 0.00000000E+00 0.13800272E+00 0.11188608E-01 0.11062181E-02 0.50162803E-03 + -0.10195890E+02 0.53856439E+00 0.23251711E+00 0.00000000E+00 0.13987598E+00 0.11484974E-01 0.11546928E-02 0.50799383E-03 + -0.10167029E+02 0.54413557E+00 0.23454284E+00 0.00000000E+00 0.14134105E+00 0.11741424E-01 0.12009901E-02 0.51289863E-03 + -0.10138169E+02 0.54768910E+00 0.23569024E+00 0.00000000E+00 0.14229074E+00 0.11949001E-01 0.12437376E-02 0.51595331E-03 + -0.10109308E+02 0.54885505E+00 0.23580482E+00 0.00000000E+00 0.14262745E+00 0.12099209E-01 0.12816532E-02 0.51680355E-03 + -0.10080447E+02 0.54735626E+00 0.23477170E+00 0.00000000E+00 0.14227784E+00 0.12185554E-01 0.13137022E-02 0.51518316E-03 + -0.10051587E+02 0.54310405E+00 0.23255607E+00 0.00000000E+00 0.14121722E+00 0.12206397E-01 0.13393693E-02 0.51100136E-03 + -0.10022726E+02 0.53634269E+00 0.22926426E+00 0.00000000E+00 0.13950653E+00 0.12169134E-01 0.13590799E-02 0.50447542E-03 + -0.99938657E+01 0.52781862E+00 0.22521506E+00 0.00000000E+00 0.13733598E+00 0.12094802E-01 0.13747105E-02 0.49628727E-03 + -0.99650052E+01 0.51891317E+00 0.22099535E+00 0.00000000E+00 0.13505983E+00 0.12021348E-01 0.13900218E-02 0.48770855E-03 + -0.99361446E+01 0.51165778E+00 0.21746578E+00 0.00000000E+00 0.13320115E+00 0.12003454E-01 0.14107810E-02 0.48061861E-03 + -0.99072840E+01 0.50856471E+00 0.21568821E+00 0.00000000E+00 0.13240920E+00 0.12107334E-01 0.14443623E-02 0.47735244E-03 + -0.98784235E+01 0.51225391E+00 0.21676720E+00 0.00000000E+00 0.13336402E+00 0.12400247E-01 0.14987347E-02 0.48035864E-03 + -0.98495629E+01 0.52492649E+00 0.22162706E+00 0.00000000E+00 0.13664076E+00 0.12936303E-01 0.15809461E-02 0.49171259E-03 + -0.98207024E+01 0.54780258E+00 0.23077490E+00 0.00000000E+00 0.14256403E+00 0.13741808E-01 0.16954143E-02 0.51259287E-03 + -0.97918418E+01 0.58067814E+00 0.24411480E+00 0.00000000E+00 0.15109208E+00 0.14804251E-01 0.18424745E-02 0.54286422E-03 + -0.97629812E+01 0.62174644E+00 0.26087461E+00 0.00000000E+00 0.16176871E+00 0.16068668E-01 0.20176377E-02 0.58090312E-03 + -0.97341207E+01 0.66776918E+00 0.27968053E+00 0.00000000E+00 0.17376527E+00 0.17443444E-01 0.22118660E-02 0.62374668E-03 + -0.97052601E+01 0.71458797E+00 0.29877513E+00 0.00000000E+00 0.18601092E+00 0.18815038E-01 0.24129049E-02 0.66755854E-03 + -0.96763996E+01 0.75786808E+00 0.31633228E+00 0.00000000E+00 0.19738365E+00 0.20068532E-01 0.26074113E-02 0.70831362E-03 + -0.96475390E+01 0.79389507E+00 0.33079294E+00 0.00000000E+00 0.20691613E+00 0.21109021E-01 0.27833792E-02 0.74253708E-03 + -0.96186784E+01 0.82022732E+00 0.34113877E+00 0.00000000E+00 0.21396563E+00 0.21878462E-01 0.29322728E-02 0.76791530E-03 + -0.95898179E+01 0.83604890E+00 0.34703810E+00 0.00000000E+00 0.21830754E+00 0.22363868E-01 0.30503621E-02 0.78363383E-03 + -0.95609573E+01 0.84215414E+00 0.34883623E+00 0.00000000E+00 0.22013438E+00 0.22595209E-01 0.31389860E-02 0.79037659E-03 + -0.95320968E+01 0.84059877E+00 0.34740560E+00 0.00000000E+00 0.21996849E+00 0.22634315E-01 0.32037603E-02 0.79001517E-03 + -0.95032362E+01 0.83413758E+00 0.34390724E+00 0.00000000E+00 0.21851859E+00 0.22558479E-01 0.32530134E-02 0.78509534E-03 + -0.94743756E+01 0.82560852E+00 0.33953163E+00 0.00000000E+00 0.21652083E+00 0.22443472E-01 0.32958784E-02 0.77826618E-03 + -0.94455151E+01 0.81741090E+00 0.33528134E+00 0.00000000E+00 0.21460236E+00 0.22350151E-01 0.33404763E-02 0.77178719E-03 + -0.94166545E+01 0.81117137E+00 0.33183448E+00 0.00000000E+00 0.21319169E+00 0.22317042E-01 0.33925142E-02 0.76720163E-03 + -0.93877939E+01 0.80761917E+00 0.32949711E+00 0.00000000E+00 0.21248235E+00 0.22359034E-01 0.34544460E-02 0.76520040E-03 + -0.93589334E+01 0.80663373E+00 0.32822792E+00 0.00000000E+00 0.21244151E+00 0.22470549E-01 0.35251988E-02 0.76564771E-03 + -0.93300728E+01 0.80740133E+00 0.32770703E+00 0.00000000E+00 0.21284814E+00 0.22630902E-01 0.36003926E-02 0.76771571E-03 + -0.93012123E+01 0.80862525E+00 0.32742428E+00 0.00000000E+00 0.21334734E+00 0.22810073E-01 0.36729921E-02 0.77008050E-03 + -0.92723517E+01 0.80876452E+00 0.32677602E+00 0.00000000E+00 0.21351440E+00 0.22974312E-01 0.37343789E-02 0.77115733E-03 + -0.92434911E+01 0.80630271E+00 0.32517062E+00 0.00000000E+00 0.21292880E+00 0.23092027E-01 0.37758475E-02 0.76937441E-03 + -0.92146306E+01 0.80005212E+00 0.32214634E+00 0.00000000E+00 0.21125832E+00 0.23140638E-01 0.37904521E-02 0.76348536E-03 + -0.91857700E+01 0.78947139E+00 0.31749399E+00 0.00000000E+00 0.20834667E+00 0.23114178E-01 0.37749557E-02 0.75289375E-03 + -0.91569095E+01 0.77493363E+00 0.31136095E+00 0.00000000E+00 0.20428696E+00 0.23030021E-01 0.37314370E-02 0.73792479E-03 + -0.91280489E+01 0.75785047E+00 0.30429952E+00 0.00000000E+00 0.19945555E+00 0.22931974E-01 0.36680048E-02 0.71995117E-03 + -0.90991883E+01 0.74056600E+00 0.29722544E+00 0.00000000E+00 0.19448376E+00 0.22887049E-01 0.35981754E-02 0.70129026E-03 + -0.90703278E+01 0.72598871E+00 0.29127355E+00 0.00000000E+00 0.19015916E+00 0.22974786E-01 0.35387904E-02 0.68484362E-03 + -0.90414672E+01 0.71701426E+00 0.28757090E+00 0.00000000E+00 0.18727081E+00 0.23270535E-01 0.35068055E-02 0.67353131E-03 + -0.90126066E+01 0.71587167E+00 0.28697950E+00 0.00000000E+00 0.18643421E+00 0.23826535E-01 0.35156865E-02 0.66965079E-03 + -0.89837461E+01 0.72356328E+00 0.28987610E+00 0.00000000E+00 0.18794113E+00 0.24655812E-01 0.35723208E-02 0.67432555E-03 + -0.89548855E+01 0.73954718E+00 0.29602789E+00 0.00000000E+00 0.19167391E+00 0.25723321E-01 0.36752291E-02 0.68718821E-03 + -0.89260250E+01 0.76174004E+00 0.30459502E+00 0.00000000E+00 0.19710496E+00 0.26946700E-01 0.38144789E-02 0.70637380E-03 + -0.88971644E+01 0.78682753E+00 0.31425471E+00 0.00000000E+00 0.20337803E+00 0.28206331E-01 0.39732406E-02 0.72881152E-03 + -0.88683038E+01 0.81079683E+00 0.32341304E+00 0.00000000E+00 0.20944832E+00 0.29362296E-01 0.41305451E-02 0.75073250E-03 + -0.88394433E+01 0.82956799E+00 0.33045518E+00 0.00000000E+00 0.21424885E+00 0.30274669E-01 0.42646076E-02 0.76827397E-03 + -0.88105827E+01 0.83960322E+00 0.33398639E+00 0.00000000E+00 0.21685073E+00 0.30823533E-01 0.43560856E-02 0.77806244E-03 + -0.87817222E+01 0.83839664E+00 0.33302507E+00 0.00000000E+00 0.21659174E+00 0.30925615E-01 0.43907504E-02 0.77768140E-03 + -0.87528616E+01 0.82478037E+00 0.32712282E+00 0.00000000E+00 0.21315641E+00 0.30545183E-01 0.43612177E-02 0.76596282E-03 + -0.87240010E+01 0.79901266E+00 0.31639789E+00 0.00000000E+00 0.20659916E+00 0.29697613E-01 0.42675408E-02 0.74307125E-03 + -0.86951405E+01 0.76264607E+00 0.30148158E+00 0.00000000E+00 0.19731015E+00 0.28445065E-01 0.41166399E-02 0.71038123E-03 + -0.86662799E+01 0.71820908E+00 0.28339064E+00 0.00000000E+00 0.18593315E+00 0.26885145E-01 0.39207398E-02 0.67018135E-03 + -0.86374194E+01 0.66876925E+00 0.26335277E+00 0.00000000E+00 0.17325289E+00 0.25134915E-01 0.36951687E-02 0.62526953E-03 + -0.86085588E+01 0.61747303E+00 0.24262315E+00 0.00000000E+00 0.16007652E+00 0.23313877E-01 0.34560145E-02 0.57852763E-03 + -0.85796982E+01 0.56715951E+00 0.22233051E+00 0.00000000E+00 0.14713403E+00 0.21529764E-01 0.32181417E-02 0.53256419E-03 + -0.85508377E+01 0.52012054E+00 0.20338195E+00 0.00000000E+00 0.13501584E+00 0.19870032E-01 0.29939355E-02 0.48949049E-03 + -0.85219771E+01 0.47803086E+00 0.18643576E+00 0.00000000E+00 0.12415382E+00 0.18399985E-01 0.27928906E-02 0.45085075E-03 + -0.84931165E+01 0.44202054E+00 0.17193157E+00 0.00000000E+00 0.11483851E+00 0.17166390E-01 0.26218991E-02 0.41768141E-03 + -0.84642560E+01 0.41282557E+00 0.16015182E+00 0.00000000E+00 0.10725643E+00 0.16203891E-01 0.24859095E-02 0.39064115E-03 + -0.84353954E+01 0.39094337E+00 0.15128536E+00 0.00000000E+00 0.10152903E+00 0.15541223E-01 0.23885995E-02 0.37014724E-03 + -0.84065349E+01 0.37673737E+00 0.14547056E+00 0.00000000E+00 0.97739286E-01 0.15204857E-01 0.23327915E-02 0.35646890E-03 + -0.83776743E+01 0.37046430E+00 0.14280695E+00 0.00000000E+00 0.95939476E-01 0.15218942E-01 0.23204988E-02 0.34975628E-03 + -0.83488137E+01 0.37222693E+00 0.14333642E+00 0.00000000E+00 0.96141009E-01 0.15601608E-01 0.23526266E-02 0.35000851E-03 + -0.83199532E+01 0.38187357E+00 0.14700239E+00 0.00000000E+00 0.98291593E-01 0.16358557E-01 0.24284384E-02 0.35700049E-03 + -0.82910926E+01 0.39887420E+00 0.15359903E+00 0.00000000E+00 0.10224711E+00 0.17475344E-01 0.25449330E-02 0.37019332E-03 + -0.82622321E+01 0.42220632E+00 0.16272415E+00 0.00000000E+00 0.10774604E+00 0.18910097E-01 0.26962890E-02 0.38865448E-03 + -0.82333715E+01 0.45028344E+00 0.17374932E+00 0.00000000E+00 0.11439393E+00 0.20588588E-01 0.28735316E-02 0.41101172E-03 + -0.82045109E+01 0.48095647E+00 0.18581974E+00 0.00000000E+00 0.12166486E+00 0.22403476E-01 0.30645674E-02 0.43546193E-03 + -0.81756504E+01 0.51160760E+00 0.19789202E+00 0.00000000E+00 0.12892427E+00 0.24219000E-01 0.32546777E-02 0.45984834E-03 + -0.81467898E+01 0.53933783E+00 0.20881052E+00 0.00000000E+00 0.13547309E+00 0.25881281E-01 0.34274724E-02 0.48180511E-03 + -0.81179293E+01 0.56122633E+00 0.21741324E+00 0.00000000E+00 0.14060833E+00 0.27233056E-01 0.35662009E-02 0.49895323E-03 + -0.80890687E+01 0.57462196E+00 0.22265069E+00 0.00000000E+00 0.14369075E+00 0.28130528E-01 0.36552392E-02 0.50911897E-03 + -0.80602081E+01 0.57742108E+00 0.22369854E+00 0.00000000E+00 0.14420962E+00 0.28459544E-01 0.36815655E-02 0.51054411E-03 + -0.80313476E+01 0.56829288E+00 0.22004738E+00 0.00000000E+00 0.14183598E+00 0.28148641E-01 0.36360685E-02 0.50206314E-03 + -0.80024870E+01 0.54682738E+00 0.21155914E+00 0.00000000E+00 0.13645900E+00 0.27177300E-01 0.35145909E-02 0.48323188E-03 + -0.79736264E+01 0.51359422E+00 0.19848549E+00 0.00000000E+00 0.12820270E+00 0.25578640E-01 0.33186218E-02 0.45439813E-03 + -0.79447659E+01 0.47010742E+00 0.18144747E+00 0.00000000E+00 0.11742129E+00 0.23436445E-01 0.30555326E-02 0.41670500E-03 + -0.79159053E+01 0.41869375E+00 0.16137729E+00 0.00000000E+00 0.10467122E+00 0.20876777E-01 0.27382183E-02 0.37201527E-03 + -0.78870448E+01 0.36226665E+00 0.13942485E+00 0.00000000E+00 0.90659330E-01 0.18054791E-01 0.23840317E-02 0.32274773E-03 + -0.78581842E+01 0.30402183E+00 0.11683669E+00 0.00000000E+00 0.76169883E-01 0.15138032E-01 0.20130216E-02 0.27163118E-03 + -0.78293236E+01 0.24708906E+00 0.94821248E-01 0.00000000E+00 0.61978628E-01 0.12288204E-01 0.16456709E-02 0.22140258E-03 + -0.78004631E+01 0.19419370E+00 0.74420621E-01 0.00000000E+00 0.48767363E-01 0.96441647E-02 0.13005126E-02 0.17449825E-03 + -0.77716025E+01 0.14738869E+00 0.56411194E-01 0.00000000E+00 0.37054831E-01 0.73090197E-02 0.99210138E-03 0.13279715E-03 + -0.77427420E+01 0.10790659E+00 0.41250906E-01 0.00000000E+00 0.27157078E-01 0.53435467E-02 0.72975129E-03 0.97467151E-04 + -0.77138814E+01 0.76154129E-01 0.29080736E-01 0.00000000E+00 0.19183680E-01 0.37668113E-02 0.51726495E-03 0.68940279E-04 + -0.76850208E+01 0.51838711E-01 0.19775642E-01 0.00000000E+00 0.13067596E-01 0.25632982E-02 0.35362902E-03 0.47011098E-04 + -0.76561603E+01 0.34188894E-01 0.13030219E-01 0.00000000E+00 0.86192655E-02 0.16946103E-02 0.23443639E-03 0.31025285E-04 + -0.76272997E+01 0.22218121E-01 0.84597877E-02 0.00000000E+00 0.55920766E-02 0.11132904E-02 0.15368806E-03 0.20111720E-04 + -0.75984392E+01 0.14985136E-01 0.56994251E-02 0.00000000E+00 0.37472381E-02 0.77656270E-03 0.10564074E-03 0.13414064E-04 + -0.75695786E+01 0.11818209E-01 0.44887455E-02 0.00000000E+00 0.29095239E-02 0.65846403E-03 0.86453789E-04 0.10290051E-04 + -0.75407180E+01 0.12485458E-01 0.47359716E-02 0.00000000E+00 0.30093229E-02 0.75946953E-03 0.95489298E-04 0.10461383E-04 + -0.75118575E+01 0.17301875E-01 0.65579494E-02 0.00000000E+00 0.41087360E-02 0.11129502E-02 0.13617062E-03 0.14106176E-04 + -0.74829969E+01 0.27160534E-01 0.10291500E-01 0.00000000E+00 0.64089689E-02 0.17873884E-02 0.21627421E-03 0.21885005E-04 + -0.74541363E+01 0.43467352E-01 0.16468380E-01 0.00000000E+00 0.10234474E-01 0.28826611E-02 0.34746560E-03 0.34885864E-04 + -0.74252758E+01 0.67952220E-01 0.25743593E-01 0.00000000E+00 0.15987679E-01 0.45183236E-02 0.54384300E-03 0.54467702E-04 + -0.73964152E+01 0.10233709E+00 0.38769737E-01 0.00000000E+00 0.24069970E-01 0.68123961E-02 0.81932310E-03 0.81988346E-04 + -0.73675547E+01 0.14787187E+00 0.56021443E-01 0.00000000E+00 0.34771580E-01 0.98512575E-02 0.11839513E-02 0.11842618E-03 + -0.73386941E+01 0.20479923E+00 0.77593061E-01 0.00000000E+00 0.48144857E-01 0.13654653E-01 0.16396272E-02 0.16394514E-03 + -0.73098335E+01 0.27186538E+00 0.10301378E+00 0.00000000E+00 0.63888585E-01 0.18143531E-01 0.21761895E-02 0.21749790E-03 + -0.72809730E+01 0.34603234E+00 0.13113891E+00 0.00000000E+00 0.81279982E-01 0.23121026E-01 0.27691106E-02 0.27659263E-03 + -0.72521124E+01 0.42253847E+00 0.16017297E+00 0.00000000E+00 0.99189043E-01 0.28276380E-01 0.33799858E-02 0.33734207E-03 + -0.72232519E+01 0.49538838E+00 0.18785498E+00 0.00000000E+00 0.11619413E+00 0.33217243E-01 0.39604628E-02 0.39485949E-03 + -0.71943913E+01 0.55823703E+00 0.21179326E+00 0.00000000E+00 0.13079032E+00 0.37528270E-01 0.44593221E-02 0.44397177E-03 + -0.71655307E+01 0.60550291E+00 0.22988726E+00 0.00000000E+00 0.14165102E+00 0.40845329E-01 0.48313667E-02 0.48011342E-03 + -0.71366702E+01 0.63345220E+00 0.24073962E+00 0.00000000E+00 0.14788154E+00 0.42928536E-01 0.50460254E-02 0.50018960E-03 + -0.71078096E+01 0.64098031E+00 0.24395523E+00 0.00000000E+00 0.14919971E+00 0.43716189E-01 0.50934590E-02 0.50318455E-03 + -0.70789491E+01 0.62989111E+00 0.24025177E+00 0.00000000E+00 0.14599646E+00 0.43346290E-01 0.49865689E-02 0.49035418E-03 + -0.70500885E+01 0.60461538E+00 0.23135893E+00 0.00000000E+00 0.13926350E+00 0.42141285E-01 0.47584754E-02 0.46496060E-03 + -0.70212279E+01 0.57146090E+00 0.21973948E+00 0.00000000E+00 0.13041162E+00 0.40561156E-01 0.44562939E-02 0.43163461E-03 + -0.69923674E+01 0.53759819E+00 0.20820677E+00 0.00000000E+00 0.12103018E+00 0.39137017E-01 0.41329654E-02 0.39554705E-03 + -0.69635068E+01 0.51001808E+00 0.19952516E+00 0.00000000E+00 0.11264628E+00 0.38399412E-01 0.38391707E-02 0.36159735E-03 + -0.69346462E+01 0.49465583E+00 0.19606497E+00 0.00000000E+00 0.10653147E+00 0.38813183E-01 0.36169911E-02 0.33378951E-03 + -0.69057857E+01 0.49578826E+00 0.19955189E+00 0.00000000E+00 0.10358131E+00 0.40725820E-01 0.34961734E-02 0.31488277E-03 + -0.68769251E+01 0.51572028E+00 0.21091955E+00 0.00000000E+00 0.10426941E+00 0.44331638E-01 0.34930008E-02 0.30631444E-03 + -0.68480646E+01 0.55471721E+00 0.23025465E+00 0.00000000E+00 0.10866018E+00 0.49651644E-01 0.36111345E-02 0.30832566E-03 + -0.68192040E+01 0.61112403E+00 0.25681999E+00 0.00000000E+00 0.11645911E+00 0.56529151E-01 0.38435643E-02 0.32019468E-03 + -0.67903434E+01 0.68163110E+00 0.28914882E+00 0.00000000E+00 0.12708297E+00 0.64642728E-01 0.41749483E-02 0.34049521E-03 + -0.67614829E+01 0.76167321E+00 0.32521097E+00 0.00000000E+00 0.13974097E+00 0.73538840E-01 0.45839724E-02 0.36733362E-03 + -0.67326223E+01 0.84595943E+00 0.36265064E+00 0.00000000E+00 0.15352534E+00 0.82684792E-01 0.50457073E-02 0.39855797E-03 + -0.67037618E+01 0.92910676E+00 0.39907920E+00 0.00000000E+00 0.16751035E+00 0.91537411E-01 0.55340712E-02 0.43195334E-03 + -0.66749012E+01 0.10063017E+01 0.43238202E+00 0.00000000E+00 0.18085371E+00 0.99616314E-01 0.60243875E-02 0.46543548E-03 + -0.66460406E+01 0.10738600E+01 0.46097484E+00 0.00000000E+00 0.19288461E+00 0.10656502E+00 0.64957068E-02 0.49723120E-03 + -0.66171801E+01 0.11295374E+01 0.48394112E+00 0.00000000E+00 0.20315710E+00 0.11218271E+00 0.69323039E-02 0.52600842E-03 + -0.65883195E+01 0.11724873E+01 0.50100486E+00 0.00000000E+00 0.21145063E+00 0.11641592E+00 0.73237614E-02 0.55091017E-03 + -0.65594590E+01 0.12028644E+01 0.51234296E+00 0.00000000E+00 0.21771393E+00 0.11931189E+00 0.76634405E-02 0.57146762E-03 + -0.65305984E+01 0.12212030E+01 0.51829940E+00 0.00000000E+00 0.22196909E+00 0.12094953E+00 0.79457956E-02 0.58741275E-03 + -0.65017378E+01 0.12278012E+01 0.51910658E+00 0.00000000E+00 0.22421130E+00 0.12137396E+00 0.81636214E-02 0.59846027E-03 + -0.64728773E+01 0.12223582E+01 0.51472391E+00 0.00000000E+00 0.22434540E+00 0.12056102E+00 0.83065608E-02 0.60415380E-03 + -0.64440167E+01 0.12040299E+01 0.50486404E+00 0.00000000E+00 0.22218924E+00 0.11842799E+00 0.83618666E-02 0.60385590E-03 + -0.64151561E+01 0.11719100E+01 0.48920594E+00 0.00000000E+00 0.21754847E+00 0.11488911E+00 0.83175620E-02 0.59690678E-03 + -0.63862956E+01 0.11257711E+01 0.46772013E+00 0.00000000E+00 0.21033829E+00 0.10993712E+00 0.81671414E-02 0.58290601E-03 + -0.63574350E+01 0.10667927E+01 0.44098422E+00 0.00000000E+00 0.20070744E+00 0.10372056E+00 0.79142200E-02 0.56201605E-03 + -0.63285745E+01 0.99799479E+00 0.41036633E+00 0.00000000E+00 0.18911644E+00 0.96587200E-01 0.75754154E-02 0.53517150E-03 + -0.62997139E+01 0.92418777E+00 0.37799623E+00 0.00000000E+00 0.17633697E+00 0.89074469E-01 0.71802241E-02 0.50410652E-03 + -0.62708533E+01 0.85140566E+00 0.34651173E+00 0.00000000E+00 0.16336417E+00 0.81844058E-01 0.67675620E-02 0.47117188E-03 + -0.62419928E+01 0.78593899E+00 0.31863363E+00 0.00000000E+00 0.15125992E+00 0.75574228E-01 0.63795622E-02 0.43897560E-03 + -0.62131322E+01 0.73318835E+00 0.29666715E+00 0.00000000E+00 0.14096274E+00 0.70834007E-01 0.60539251E-02 0.40992791E-03 + -0.61842717E+01 0.69659691E+00 0.28204270E+00 0.00000000E+00 0.13310744E+00 0.67967423E-01 0.58164464E-02 0.38579202E-03 + -0.61554111E+01 0.67689822E+00 0.27499787E+00 0.00000000E+00 0.12789407E+00 0.67013430E-01 0.56753425E-02 0.36733915E-03 + -0.61265505E+01 0.67185329E+00 0.27447431E+00 0.00000000E+00 0.12503626E+00 0.67680326E-01 0.56187249E-02 0.35418721E-03 + -0.60976900E+01 0.67656090E+00 0.27826261E+00 0.00000000E+00 0.12380468E+00 0.69383531E-01 0.56160638E-02 0.34486984E-03 + -0.60688294E+01 0.68431781E+00 0.28338238E+00 0.00000000E+00 0.12316313E+00 0.71343692E-01 0.56237470E-02 0.33713975E-03 + -0.60399688E+01 0.68788774E+00 0.28663424E+00 0.00000000E+00 0.12197522E+00 0.72729151E-01 0.55939178E-02 0.32845852E-03 + -0.60111083E+01 0.68093266E+00 0.28521722E+00 0.00000000E+00 0.11924090E+00 0.72815377E-01 0.54848671E-02 0.31657481E-03 + -0.59822477E+01 0.65929724E+00 0.27727968E+00 0.00000000E+00 0.11431078E+00 0.71127308E-01 0.52706348E-02 0.30005938E-03 + -0.59533872E+01 0.62185092E+00 0.26227865E+00 0.00000000E+00 0.10702775E+00 0.67532251E-01 0.49474688E-02 0.27866518E-03 + -0.59245266E+01 0.57068912E+00 0.24106515E+00 0.00000000E+00 0.97761265E-01 0.62261827E-01 0.45354712E-02 0.25341946E-03 + -0.58956660E+01 0.51065691E+00 0.21568115E+00 0.00000000E+00 0.87327217E-01 0.55859225E-01 0.40750101E-02 0.22642451E-03 + -0.58668055E+01 0.44833371E+00 0.18892825E+00 0.00000000E+00 0.76816242E-01 0.49067204E-01 0.36188667E-02 0.20042126E-03 + -0.58379449E+01 0.39074810E+00 0.16382270E+00 0.00000000E+00 0.67375858E-01 0.42686436E-01 0.32221721E-02 0.17823087E-03 + -0.58090844E+01 0.34413621E+00 0.14306940E+00 0.00000000E+00 0.60000094E-01 0.37438497E-01 0.29326005E-02 0.16221314E-03 + -0.57802238E+01 0.31300868E+00 0.12866557E+00 0.00000000E+00 0.55372560E-01 0.33862158E-01 0.27829721E-02 0.15386408E-03 + -0.57513632E+01 0.29967103E+00 0.12169396E+00 0.00000000E+00 0.53789029E-01 0.32258370E-01 0.27875127E-02 0.15362585E-03 + -0.57225027E+01 0.30420397E+00 0.12230630E+00 0.00000000E+00 0.55161933E-01 0.32684060E-01 0.29419224E-02 0.16092124E-03 + -0.56936421E+01 0.32479343E+00 0.12984984E+00 0.00000000E+00 0.59088534E-01 0.34982466E-01 0.32264258E-02 0.17436806E-03 + -0.56647816E+01 0.35824216E+00 0.14306693E+00 0.00000000E+00 0.64953062E-01 0.38832032E-01 0.36104252E-02 0.19209323E-03 + -0.56359210E+01 0.40050154E+00 0.16030286E+00 0.00000000E+00 0.72032446E-01 0.43797496E-01 0.40573406E-02 0.21205789E-03 + -0.56070604E+01 0.44711732E+00 0.17968184E+00 0.00000000E+00 0.79583279E-01 0.49373531E-01 0.45286091E-02 0.23232076E-03 + -0.55781999E+01 0.49356153E+00 0.19924416E+00 0.00000000E+00 0.86900955E-01 0.55020062E-01 0.49864696E-02 0.25120155E-03 + -0.55493393E+01 0.53548692E+00 0.21706241E+00 0.00000000E+00 0.93354453E-01 0.60194692E-01 0.53957694E-02 0.26734508E-03 + -0.55204787E+01 0.56896811E+00 0.23136329E+00 0.00000000E+00 0.98407985E-01 0.64389323E-01 0.57253836E-02 0.27971704E-03 + -0.54916182E+01 0.59077607E+00 0.24067014E+00 0.00000000E+00 0.10164122E+00 0.67174363E-01 0.59498078E-02 0.28757541E-03 + -0.54627576E+01 0.59868265E+00 0.24395775E+00 0.00000000E+00 0.10277392E+00 0.68246949E-01 0.60511240E-02 0.29045383E-03 + -0.54338971E+01 0.59173790E+00 0.24078822E+00 0.00000000E+00 0.10169242E+00 0.67473183E-01 0.60210607E-02 0.28817282E-03 + -0.54050365E+01 0.57043317E+00 0.23138579E+00 0.00000000E+00 0.98468575E-01 0.64911730E-01 0.58625142E-02 0.28087035E-03 + -0.53761759E+01 0.53667565E+00 0.21661814E+00 0.00000000E+00 0.93360582E-01 0.60809275E-01 0.55898683E-02 0.26902844E-03 + -0.53473154E+01 0.49354937E+00 0.19787648E+00 0.00000000E+00 0.86789302E-01 0.55565929E-01 0.52277399E-02 0.25346983E-03 + -0.53184548E+01 0.44490348E+00 0.17687781E+00 0.00000000E+00 0.79291515E-01 0.49677741E-01 0.48082696E-02 0.23531036E-03 + -0.52895943E+01 0.39486052E+00 0.15543531E+00 0.00000000E+00 0.71459160E-01 0.43670048E-01 0.43675288E-02 0.21586883E-03 + -0.52607337E+01 0.34735425E+00 0.13524886E+00 0.00000000E+00 0.63877442E-01 0.38036870E-01 0.39418339E-02 0.19655080E-03 + -0.52318731E+01 0.30578396E+00 0.11775484E+00 0.00000000E+00 0.57073514E-01 0.33197652E-01 0.35646653E-02 0.17872855E-03 + -0.52030126E+01 0.27281987E+00 0.10404938E+00 0.00000000E+00 0.51481873E-01 0.29475206E-01 0.32645285E-02 0.16363478E-03 + -0.51741520E+01 0.25033789E+00 0.94872909E-01 0.00000000E+00 0.47425609E-01 0.27090952E-01 0.30636542E-02 0.15227661E-03 + -0.51452915E+01 0.23942033E+00 0.90625401E-01 0.00000000E+00 0.45106711E-01 0.26168315E-01 0.29770740E-02 0.14536409E-03 + -0.51164309E+01 0.24035298E+00 0.91379410E-01 0.00000000E+00 0.44597343E-01 0.26734638E-01 0.30115596E-02 0.14324303E-03 + -0.50875703E+01 0.25257491E+00 0.96869703E-01 0.00000000E+00 0.45826953E-01 0.28715673E-01 0.31641491E-02 0.14582677E-03 + -0.50587098E+01 0.27458814E+00 0.10646084E+00 0.00000000E+00 0.48567086E-01 0.31923542E-01 0.34204867E-02 0.15253703E-03 + -0.50298492E+01 0.30388613E+00 0.11911666E+00 0.00000000E+00 0.52422912E-01 0.36045831E-01 0.37537142E-02 0.16227980E-03 + -0.50009886E+01 0.33698974E+00 0.13340909E+00 0.00000000E+00 0.56844481E-01 0.40647436E-01 0.41249194E-02 0.17349068E-03 + -0.49721281E+01 0.36967076E+00 0.14760118E+00 0.00000000E+00 0.61168670E-01 0.45195852E-01 0.44859938E-02 0.18427564E-03 + -0.49432675E+01 0.39739364E+00 0.15981970E+00 0.00000000E+00 0.64694643E-01 0.49114541E-01 0.47851379E-02 0.19264848E-03 + -0.49144070E+01 0.41593211E+00 0.16830237E+00 0.00000000E+00 0.66783956E-01 0.51859697E-01 0.49743807E-02 0.19683304E-03 + -0.48855464E+01 0.42204434E+00 0.17167417E+00 0.00000000E+00 0.66965634E-01 0.53006230E-01 0.50176491E-02 0.19556876E-03 + -0.48566858E+01 0.41404979E+00 0.16918876E+00 0.00000000E+00 0.65021453E-01 0.52323209E-01 0.48975080E-02 0.18834751E-03 + -0.48278253E+01 0.39215805E+00 0.16087229E+00 0.00000000E+00 0.61029316E-01 0.49819204E-01 0.46188419E-02 0.17552089E-03 + -0.47989647E+01 0.35845767E+00 0.14752897E+00 0.00000000E+00 0.55352793E-01 0.45744831E-01 0.42084799E-02 0.15825000E-03 + -0.47701042E+01 0.31656165E+00 0.13060377E+00 0.00000000E+00 0.48578967E-01 0.40550842E-01 0.37108204E-02 0.13831034E-03 + -0.47412436E+01 0.27099353E+00 0.11193468E+00 0.00000000E+00 0.41419476E-01 0.34811652E-01 0.31804996E-02 0.11779920E-03 + -0.47123830E+01 0.22645765E+00 0.93452889E-01 0.00000000E+00 0.34597494E-01 0.29132282E-01 0.26737914E-02 0.98811479E-04 + -0.46835225E+01 0.18715094E+00 0.76897372E-01 0.00000000E+00 0.28743797E-01 0.24059313E-01 0.22405263E-02 0.83147234E-04 + -0.46546619E+01 0.15624423E+00 0.63598742E-01 0.00000000E+00 0.24319622E-01 0.20013077E-01 0.19179477E-02 0.72096876E-04 + -0.46258014E+01 0.13560533E+00 0.54364646E-01 0.00000000E+00 0.21575373E-01 0.17251340E-01 0.17273023E-02 0.66326260E-04 + -0.45969408E+01 0.12577742E+00 0.49473268E-01 0.00000000E+00 0.20546024E-01 0.15866852E-01 0.16733359E-02 0.65863787E-04 + -0.45680802E+01 0.12618088E+00 0.48761254E-01 0.00000000E+00 0.21078358E-01 0.15814875E-01 0.17464006E-02 0.70179183E-04 + -0.45392197E+01 0.13547852E+00 0.51779444E-01 0.00000000E+00 0.22882039E-01 0.16962569E-01 0.19265929E-02 0.78337045E-04 + -0.45103591E+01 0.15203094E+00 0.57983976E-01 0.00000000E+00 0.25594974E-01 0.19150153E-01 0.21891495E-02 0.89203012E-04 + -0.44814985E+01 0.17435857E+00 0.66926792E-01 0.00000000E+00 0.28851875E-01 0.22252207E-01 0.25101360E-02 0.10167157E-03 + -0.44526380E+01 0.20152177E+00 0.78408366E-01 0.00000000E+00 0.32343678E-01 0.26226852E-01 0.28712982E-02 0.11487467E-03 + -0.44237774E+01 0.23333209E+00 0.92557109E-01 0.00000000E+00 0.35855424E-01 0.31140824E-01 0.32629202E-02 0.12832425E-03 + -0.43949169E+01 0.27033064E+00 0.10980909E+00 0.00000000E+00 0.39273592E-01 0.37161403E-01 0.36838303E-02 0.14194872E-03 + -0.43660563E+01 0.31351654E+00 0.13078043E+00 0.00000000E+00 0.42561234E-01 0.44512448E-01 0.41383678E-02 0.15600669E-03 + -0.43371957E+01 0.36387367E+00 0.15605070E+00 0.00000000E+00 0.45709017E-01 0.53400538E-01 0.46310367E-02 0.17089612E-03 + -0.43083352E+01 0.42180943E+00 0.18590347E+00 0.00000000E+00 0.48678990E-01 0.63926657E-01 0.51604198E-02 0.18691223E-03 + -0.42794746E+01 0.48666049E+00 0.22008946E+00 0.00000000E+00 0.51361574E-01 0.76005559E-01 0.57143528E-02 0.20402854E-03 + -0.42506141E+01 0.55641906E+00 0.25768148E+00 0.00000000E+00 0.53562458E-01 0.89316445E-01 0.62681141E-02 0.22177261E-03 + -0.42217535E+01 0.62778630E+00 0.29707559E+00 0.00000000E+00 0.55025951E-01 0.10330362E+00 0.67865387E-02 0.23924122E-03 + -0.41928929E+01 0.69657883E+00 0.33616091E+00 0.00000000E+00 0.55488590E-01 0.11723532E+00 0.72297857E-02 0.25525887E-03 + -0.41640324E+01 0.75842100E+00 0.37263940E+00 0.00000000E+00 0.54746310E-01 0.13031448E+00 0.75613694E-02 0.26864103E-03 + -0.41351718E+01 0.80957707E+00 0.40443578E+00 0.00000000E+00 0.52714474E-01 0.14182126E+00 0.77564145E-02 0.27849480E-03 + -0.41063113E+01 0.84773005E+00 0.43010695E+00 0.00000000E+00 0.49463126E-01 0.15125593E+00 0.78080186E-02 0.28447895E-03 + -0.40774507E+01 0.87251531E+00 0.44915025E+00 0.00000000E+00 0.45218590E-01 0.15844684E+00 0.77301424E-02 0.28695667E-03 + -0.40485901E+01 0.88566462E+00 0.46212534E+00 0.00000000E+00 0.40332804E-01 0.16359352E+00 0.75563218E-02 0.28699980E-03 + -0.40197296E+01 0.89070694E+00 0.47054646E+00 0.00000000E+00 0.35230308E-01 0.16722917E+00 0.73345211E-02 0.28623934E-03 + -0.39908690E+01 0.89227956E+00 0.47655928E+00 0.00000000E+00 0.30347048E-01 0.17010720E+00 0.71193007E-02 0.28659162E-03 + -0.39620084E+01 0.89520416E+00 0.48247472E+00 0.00000000E+00 0.26074788E-01 0.17303699E+00 0.69630237E-02 0.28991882E-03 + -0.39331479E+01 0.90354140E+00 0.49027164E+00 0.00000000E+00 0.22721020E-01 0.17670823E+00 0.69079284E-02 0.29769635E-03 + -0.39042873E+01 0.91984089E+00 0.50118831E+00 0.00000000E+00 0.20488680E-01 0.18154628E+00 0.69805729E-02 0.31075769E-03 + -0.38754268E+01 0.94474732E+00 0.51549690E+00 0.00000000E+00 0.19474459E-01 0.18763207E+00 0.71895120E-02 0.32916824E-03 + -0.38465662E+01 0.97702874E+00 0.53250527E+00 0.00000000E+00 0.19680463E-01 0.19470275E+00 0.75262702E-02 0.35224904E-03 + -0.38177056E+01 0.10139863E+01 0.55077116E+00 0.00000000E+00 0.21032027E-01 0.20222788E+00 0.79689384E-02 0.37873653E-03 + -0.37888451E+01 0.10521195E+01 0.56846370E+00 0.00000000E+00 0.23394926E-01 0.20953872E+00 0.84872261E-02 0.40703427E-03 + -0.37599845E+01 0.10878706E+01 0.58377652E+00 0.00000000E+00 0.26587574E-01 0.21597636E+00 0.90476331E-02 0.43549390E-03 + -0.37311240E+01 0.11182737E+01 0.59529230E+00 0.00000000E+00 0.30387225E-01 0.22102320E+00 0.96176030E-02 0.46266125E-03 + -0.37022634E+01 0.11413748E+01 0.60221989E+00 0.00000000E+00 0.34532820E-01 0.22438920E+00 0.10168015E-01 0.48743999E-03 + -0.36734028E+01 0.11563677E+01 0.60446500E+00 0.00000000E+00 0.38729463E-01 0.22603872E+00 0.10674006E-01 0.50915447E-03 + -0.36445423E+01 0.11634699E+01 0.60254365E+00 0.00000000E+00 0.42659908E-01 0.22616098E+00 0.11114708E-01 0.52752576E-03 + -0.36156817E+01 0.11636344E+01 0.59738798E+00 0.00000000E+00 0.46006455E-01 0.22510136E+00 0.11472789E-01 0.54259772E-03 + -0.35868211E+01 0.11582151E+01 0.59011438E+00 0.00000000E+00 0.48482780E-01 0.22327833E+00 0.11734613E-01 0.55465421E-03 + -0.35579606E+01 0.11486871E+01 0.58181768E+00 0.00000000E+00 0.49870972E-01 0.22110823E+00 0.11891358E-01 0.56415413E-03 + -0.35291000E+01 0.11364653E+01 0.57342787E+00 0.00000000E+00 0.50055661E-01 0.21895059E+00 0.11940777E-01 0.57168498E-03 + -0.35002395E+01 0.11228102E+01 0.56563320E+00 0.00000000E+00 0.49046314E-01 0.21707550E+00 0.11888789E-01 0.57791760E-03 + -0.34713789E+01 0.11087757E+01 0.55885186E+00 0.00000000E+00 0.46980899E-01 0.21564753E+00 0.11749977E-01 0.58354136E-03 + -0.34425183E+01 0.10951609E+01 0.55323175E+00 0.00000000E+00 0.44108411E-01 0.21472052E+00 0.11546444E-01 0.58917632E-03 + -0.34136578E+01 0.10824644E+01 0.54867151E+00 0.00000000E+00 0.40753206E-01 0.21424279E+00 0.11305142E-01 0.59528301E-03 + -0.33847972E+01 0.10708728E+01 0.54486978E+00 0.00000000E+00 0.37268339E-01 0.21407667E+00 0.11054397E-01 0.60210497E-03 + -0.33559367E+01 0.10603185E+01 0.54141174E+00 0.00000000E+00 0.33987379E-01 0.21403572E+00 0.10820609E-01 0.60967320E-03 + -0.33270761E+01 0.10506155E+01 0.53788832E+00 0.00000000E+00 0.31183385E-01 0.21393647E+00 0.10625878E-01 0.61787694E-03 + -0.32982155E+01 0.10416392E+01 0.53402354E+00 0.00000000E+00 0.29041118E-01 0.21365328E+00 0.10486835E-01 0.62657612E-03 + -0.32693550E+01 0.10334871E+01 0.52977445E+00 0.00000000E+00 0.27644878E-01 0.21316125E+00 0.10414465E-01 0.63571758E-03 + -0.32404944E+01 0.10265724E+01 0.52537641E+00 0.00000000E+00 0.26981383E-01 0.21255662E+00 0.10414588E-01 0.64542636E-03 + -0.32116339E+01 0.10216383E+01 0.52133046E+00 0.00000000E+00 0.26955381E-01 0.21205367E+00 0.10488809E-01 0.65606790E-03 + -0.31827733E+01 0.10197285E+01 0.51835423E+00 0.00000000E+00 0.27415051E-01 0.21196780E+00 0.10636012E-01 0.66829776E-03 + -0.31539127E+01 0.10221594E+01 0.51732518E+00 0.00000000E+00 0.28183910E-01 0.21269559E+00 0.10854508E-01 0.68311099E-03 + -0.31250522E+01 0.10305058E+01 0.51923051E+00 0.00000000E+00 0.29095182E-01 0.21469600E+00 0.11144582E-01 0.70187581E-03 + -0.30961916E+01 0.10465572E+01 0.52510867E+00 0.00000000E+00 0.30023097E-01 0.21846426E+00 0.11510612E-01 0.72629758E-03 + -0.30673310E+01 0.10721567E+01 0.53594562E+00 0.00000000E+00 0.30904385E-01 0.22448143E+00 0.11961456E-01 0.75824285E-03 + -0.30384705E+01 0.11088470E+01 0.55249287E+00 0.00000000E+00 0.31743577E-01 0.23312617E+00 0.12507940E-01 0.79937904E-03 + -0.30096099E+01 0.11573250E+01 0.57500922E+00 0.00000000E+00 0.32598518E-01 0.24455160E+00 0.13157113E-01 0.85065604E-03 + -0.29807494E+01 0.12168159E+01 0.60298023E+00 0.00000000E+00 0.33547798E-01 0.25855392E+00 0.13904359E-01 0.91174482E-03 + -0.29518888E+01 0.12845805E+01 0.63491471E+00 0.00000000E+00 0.34647984E-01 0.27447846E+00 0.14725830E-01 0.98061703E-03 + -0.29230282E+01 0.13557931E+01 0.66832657E+00 0.00000000E+00 0.35893292E-01 0.29121217E+00 0.15574328E-01 0.10534560E-02 + -0.28941677E+01 0.14239588E+01 0.69997483E+00 0.00000000E+00 0.37191407E-01 0.30729423E+00 0.16381352E-01 0.11250223E-02 + -0.28653071E+01 0.14818870E+01 0.72635980E+00 0.00000000E+00 0.38365473E-01 0.32114227E+00 0.17066373E-01 0.11894681E-02 + -0.28364466E+01 0.15230487E+01 0.74438625E+00 0.00000000E+00 0.39184646E-01 0.33135303E+00 0.17552117E-01 0.12414494E-02 + -0.28075860E+01 0.15430011E+01 0.75203694E+00 0.00000000E+00 0.39416368E-01 0.33700606E+00 0.17782380E-01 0.12772736E-02 + -0.27787254E+01 0.15404989E+01 0.74887846E+00 0.00000000E+00 0.38886020E-01 0.33789078E+00 0.17737644E-01 0.12957840E-02 + -0.27498649E+01 0.15179759E+01 0.73625366E+00 0.00000000E+00 0.37526491E-01 0.33459205E+00 0.17443823E-01 0.12987362E-02 + -0.27210043E+01 0.14812317E+01 0.71709282E+00 0.00000000E+00 0.35402852E-01 0.32840493E+00 0.16971089E-01 0.12905444E-02 + -0.26921438E+01 0.14383650E+01 0.69537232E+00 0.00000000E+00 0.32704675E-01 0.32109195E+00 0.16422277E-01 0.12774371E-02 + -0.26632832E+01 0.13981852E+01 0.67533824E+00 0.00000000E+00 0.29708269E-01 0.31453581E+00 0.15913189E-01 0.12662027E-02 + -0.26344226E+01 0.13684640E+01 0.66066971E+00 0.00000000E+00 0.26719762E-01 0.31036520E+00 0.15549380E-01 0.12628065E-02 + -0.26055621E+01 0.13544230E+01 0.65376843E+00 0.00000000E+00 0.24014762E-01 0.30963640E+00 0.15404953E-01 0.12711850E-02 + -0.25767015E+01 0.13577897E+01 0.65532903E+00 0.00000000E+00 0.21790137E-01 0.31263930E+00 0.15508448E-01 0.12924759E-02 + -0.25478409E+01 0.13766108E+01 0.66427460E+00 0.00000000E+00 0.20138606E-01 0.31886566E+00 0.15838985E-01 0.13248391E-02 + -0.25189804E+01 0.14058281E+01 0.67805552E+00 0.00000000E+00 0.19049491E-01 0.32713972E+00 0.16333176E-01 0.13638834E-02 + -0.24901198E+01 0.14384479E+01 0.69322635E+00 0.00000000E+00 0.18431649E-01 0.33587491E+00 0.16900615E-01 0.14035831E-02 + -0.24612593E+01 0.14670145E+01 0.70616042E+00 0.00000000E+00 0.18149570E-01 0.34339611E+00 0.17443897E-01 0.14374752E-02 + -0.24323987E+01 0.14850675E+01 0.71374719E+00 0.00000000E+00 0.18061985E-01 0.34825978E+00 0.17878496E-01 0.14598971E-02 + -0.24035381E+01 0.14883125E+01 0.71394375E+00 0.00000000E+00 0.18053972E-01 0.34951473E+00 0.18148637E-01 0.14670512E-02 + -0.23746776E+01 0.14753420E+01 0.70610401E+00 0.00000000E+00 0.18057178E-01 0.34686723E+00 0.18236824E-01 0.14577477E-02 + -0.23458170E+01 0.14478494E+01 0.69106363E+00 0.00000000E+00 0.18056703E-01 0.34073607E+00 0.18166399E-01 0.14337385E-02 + -0.23169565E+01 0.14103621E+01 0.67099759E+00 0.00000000E+00 0.18086191E-01 0.33219881E+00 0.17997655E-01 0.13996049E-02 + -0.22880959E+01 0.13695524E+01 0.64908533E+00 0.00000000E+00 0.18214099E-01 0.32283874E+00 0.17818519E-01 0.13621894E-02 + -0.22592353E+01 0.13332068E+01 0.62902335E+00 0.00000000E+00 0.18524309E-01 0.31450694E+00 0.17730895E-01 0.13296003E-02 + -0.22303748E+01 0.13089534E+01 0.61443368E+00 0.00000000E+00 0.19094044E-01 0.30902208E+00 0.17833839E-01 0.13098751E-02 + -0.22015142E+01 0.13028986E+01 0.60823526E+00 0.00000000E+00 0.19972014E-01 0.30784487E+00 0.18205312E-01 0.13094849E-02 + -0.21726537E+01 0.13183840E+01 0.61207160E+00 0.00000000E+00 0.21160039E-01 0.31177918E+00 0.18885065E-01 0.13319419E-02 + -0.21437931E+01 0.13551128E+01 0.62590696E+00 0.00000000E+00 0.22601651E-01 0.32076247E+00 0.19861976E-01 0.13768263E-02 + -0.21149325E+01 0.14088772E+01 0.64789546E+00 0.00000000E+00 0.24180769E-01 0.33380137E+00 0.21069202E-01 0.14395036E-02 + -0.20860720E+01 0.14720195E+01 0.67458500E+00 0.00000000E+00 0.25732090E-01 0.34908404E+00 0.22389449E-01 0.15116771E-02 + -0.20572114E+01 0.15346006E+01 0.70144628E+00 0.00000000E+00 0.27062481E-01 0.36426131E+00 0.23670651E-01 0.15827195E-02 + -0.20283508E+01 0.15860692E+01 0.72363510E+00 0.00000000E+00 0.27979949E-01 0.37684586E+00 0.24749718E-01 0.16415254E-02 + -0.19994903E+01 0.16170916E+01 0.73683291E+00 0.00000000E+00 0.28324704E-01 0.38464630E+00 0.25479853E-01 0.16784842E-02 + -0.19706297E+01 0.16211519E+01 0.73798695E+00 0.00000000E+00 0.27995999E-01 0.38614356E+00 0.25755782E-01 0.16871404E-02 + -0.19417692E+01 0.15955973E+01 0.72579883E+00 0.00000000E+00 0.26969228E-01 0.38073308E+00 0.25531733E-01 0.16652038E-02 + -0.19129086E+01 0.15419530E+01 0.70087861E+00 0.00000000E+00 0.25300057E-01 0.36879352E+00 0.24828866E-01 0.16147577E-02 + -0.18840480E+01 0.14655190E+01 0.66556742E+00 0.00000000E+00 0.23115330E-01 0.35158725E+00 0.23731500E-01 0.15417194E-02 + -0.18551875E+01 0.13744170E+01 0.62350454E+00 0.00000000E+00 0.20593432E-01 0.33103410E+00 0.22373941E-01 0.14547719E-02 + -0.18263269E+01 0.12783373E+01 0.57905391E+00 0.00000000E+00 0.17938656E-01 0.30941773E+00 0.20921252E-01 0.13640456E-02 + -0.17974664E+01 0.11872283E+01 0.53670319E+00 0.00000000E+00 0.15354678E-01 0.28908050E+00 0.19547582E-01 0.12798002E-02 + -0.17686058E+01 0.11101085E+01 0.50051948E+00 0.00000000E+00 0.13021381E-01 0.27214680E+00 0.18415091E-01 0.12112656E-02 + -0.17397452E+01 0.10540985E+01 0.47370903E+00 0.00000000E+00 0.11077688E-01 0.26029577E+00 0.17655565E-01 0.11657092E-02 + -0.17108847E+01 0.10237208E+01 0.45830292E+00 0.00000000E+00 0.96113604E-02 0.25459371E+00 0.17356139E-01 0.11477467E-02 + -0.16820241E+01 0.10204989E+01 0.45498160E+00 0.00000000E+00 0.86555503E-02 0.25539391E+00 0.17550292E-01 0.11589160E-02 + -0.16531636E+01 0.10428857E+01 0.46305052E+00 0.00000000E+00 0.81913123E-02 0.26231361E+00 0.18215119E-01 0.11975519E-02 + -0.16243030E+01 0.10865478E+01 0.48057507E+00 0.00000000E+00 0.81552216E-02 0.27429662E+00 0.19275533E-01 0.12590110E-02 + -0.15954424E+01 0.11449904E+01 0.50466564E+00 0.00000000E+00 0.84512278E-02 0.28975973E+00 0.20615154E-01 0.13362605E-02 + -0.15665819E+01 0.12104461E+01 0.53187693E+00 0.00000000E+00 0.89656690E-02 0.30680575E+00 0.22092406E-01 0.14207769E-02 + -0.15377213E+01 0.12748905E+01 0.55865870E+00 0.00000000E+00 0.95838250E-02 0.32346924E+00 0.23559203E-01 0.15036243E-02 + -0.15088607E+01 0.13310136E+01 0.58178352E+00 0.00000000E+00 0.10205758E-01 0.33795366E+00 0.24879067E-01 0.15765333E-02 + -0.14800002E+01 0.13729955E+01 0.59868504E+00 0.00000000E+00 0.10758751E-01 0.34882186E+00 0.25941821E-01 0.16328024E-02 + -0.14511396E+01 0.13969876E+01 0.60766603E+00 0.00000000E+00 0.11203813E-01 0.35511611E+00 0.26672967E-01 0.16678960E-02 + -0.14222791E+01 0.14012730E+01 0.60796717E+00 0.00000000E+00 0.11534664E-01 0.35640142E+00 0.27037165E-01 0.16796864E-02 + -0.13934185E+01 0.13861448E+01 0.59971467E+00 0.00000000E+00 0.11769255E-01 0.35274110E+00 0.27036361E-01 0.16683652E-02 + -0.13645579E+01 0.13535776E+01 0.58378003E+00 0.00000000E+00 0.11935907E-01 0.34462286E+00 0.26703894E-01 0.16361006E-02 + -0.13356974E+01 0.13067838E+01 0.56159003E+00 0.00000000E+00 0.12057877E-01 0.33285615E+00 0.26096337E-01 0.15865435E-02 + -0.13068368E+01 0.12497442E+01 0.53492240E+00 0.00000000E+00 0.12140942E-01 0.31846075E+00 0.25284893E-01 0.15242906E-02 + -0.12779763E+01 0.11867827E+01 0.50571676E+00 0.00000000E+00 0.12168020E-01 0.30256261E+00 0.24347954E-01 0.14543921E-02 + -0.12491157E+01 0.11222347E+01 0.47591980E+00 0.00000000E+00 0.12102720E-01 0.28630703E+00 0.23365747E-01 0.13819581E-02 + -0.12202551E+01 0.10602093E+01 0.44736884E+00 0.00000000E+00 0.11900870E-01 0.27079046E+00 0.22417009E-01 0.13118673E-02 + -0.11913946E+01 0.10044080E+01 0.42170082E+00 0.00000000E+00 0.11526228E-01 0.25700241E+00 0.21576406E-01 0.12485272E-02 + -0.11625340E+01 0.95792795E+00 0.40026092E+00 0.00000000E+00 0.10964999E-01 0.24576218E+00 0.20910724E-01 0.11956079E-02 + -0.11336735E+01 0.92298684E+00 0.38398713E+00 0.00000000E+00 0.10234117E-01 0.23763793E+00 0.20472129E-01 0.11556829E-02 + -0.11048129E+01 0.90056149E+00 0.37326707E+00 0.00000000E+00 0.93803801E-02 0.23284870E+00 0.20288343E-01 0.11297812E-02 + -0.10759523E+01 0.89001720E+00 0.36779657E+00 0.00000000E+00 0.84707879E-02 0.23117075E+00 0.20351816E-01 0.11169533E-02 + -0.10470918E+01 0.88887824E+00 0.36649828E+00 0.00000000E+00 0.75773902E-02 0.23188661E+00 0.20611941E-01 0.11140370E-02 + -0.10182312E+01 0.89290932E+00 0.36756692E+00 0.00000000E+00 0.67616466E-02 0.23381888E+00 0.20974860E-01 0.11158169E-02 + -0.98937064E+00 0.89661368E+00 0.36868211E+00 0.00000000E+00 0.60630153E-02 0.23547322E+00 0.21313862E-01 0.11156897E-02 + -0.96051008E+00 0.89412411E+00 0.36737848E+00 0.00000000E+00 0.54946180E-02 0.23528134E+00 0.21490072E-01 0.11067837E-02 + -0.93164952E+00 0.88031529E+00 0.36150306E+00 0.00000000E+00 0.50461700E-02 0.23189719E+00 0.21379450E-01 0.10833082E-02 + -0.90278896E+00 0.85186407E+00 0.34964931E+00 0.00000000E+00 0.46920641E-02 0.22447413E+00 0.20899399E-01 0.10417924E-02 + -0.87392840E+00 0.80797398E+00 0.33145275E+00 0.00000000E+00 0.44013176E-02 0.21284955E+00 0.20027873E-01 0.98187751E-03 + -0.84506784E+00 0.75056892E+00 0.30766957E+00 0.00000000E+00 0.41462500E-02 0.19758712E+00 0.18809864E-01 0.90644195E-03 + -0.81620728E+00 0.68391313E+00 0.28002077E+00 0.00000000E+00 0.39079210E-02 0.17986746E+00 0.17349763E-01 0.82103429E-03 + -0.78734672E+00 0.61377344E+00 0.25084966E+00 0.00000000E+00 0.36778422E-02 0.16125928E+00 0.15791987E-01 0.73278018E-03 + -0.75848616E+00 0.54634736E+00 0.22268386E+00 0.00000000E+00 0.34566706E-02 0.14343105E+00 0.14294980E-01 0.64905425E-03 + -0.72962559E+00 0.48720924E+00 0.19780476E+00 0.00000000E+00 0.32511416E-02 0.12787026E+00 0.13004613E-01 0.57623028E-03 + -0.70076503E+00 0.44048071E+00 0.17790880E+00 0.00000000E+00 0.30704514E-02 0.11566465E+00 0.12032101E-01 0.51875488E-03 + -0.67190447E+00 0.40833939E+00 0.16390694E+00 0.00000000E+00 0.29229074E-02 0.10737511E+00 0.11439547E-01 0.47866655E-03 + -0.64304391E+00 0.39088803E+00 0.15587122E+00 0.00000000E+00 0.28132912E-02 0.10300538E+00 0.11234163E-01 0.45556278E-03 + -0.61418335E+00 0.38633587E+00 0.15310830E+00 0.00000000E+00 0.27411534E-02 0.10205508E+00 0.11370628E-01 0.44693119E-03 + -0.58532279E+00 0.39141443E+00 0.15432736E+00 0.00000000E+00 0.27002321E-02 0.10363431E+00 0.11760267E-01 0.44872660E-03 + -0.55646223E+00 0.40194398E+00 0.15786799E+00 0.00000000E+00 0.26791233E-02 0.10661734E+00 0.12285458E-01 0.45607730E-03 + -0.52760167E+00 0.41347241E+00 0.16195576E+00 0.00000000E+00 0.26631624E-02 0.10981372E+00 0.12817419E-01 0.46402066E-03 + -0.49874110E+00 0.42191051E+00 0.16495532E+00 0.00000000E+00 0.26371570E-02 0.11213706E+00 0.13235197E-01 0.46818500E-03 + -0.46988054E+00 0.42408287E+00 0.16558921E+00 0.00000000E+00 0.25882787E-02 0.11275008E+00 0.13443133E-01 0.46533992E-03 + -0.44101998E+00 0.41811468E+00 0.16309165E+00 0.00000000E+00 0.25082990E-02 0.11116557E+00 0.13383896E-01 0.45374608E-03 + -0.41215942E+00 0.40359005E+00 0.15727228E+00 0.00000000E+00 0.23945424E-02 0.10728650E+00 0.13044592E-01 0.43325362E-03 + -0.38329886E+00 0.38145502E+00 0.14847952E+00 0.00000000E+00 0.22493878E-02 0.10137851E+00 0.12454714E-01 0.40513633E-03 + -0.35443830E+00 0.35369090E+00 0.13747375E+00 0.00000000E+00 0.20786695E-02 0.93981675E-01 0.11676532E-01 0.37169903E-03 + -0.32557774E+00 0.32283590E+00 0.12524050E+00 0.00000000E+00 0.18896980E-02 0.85781971E-01 0.10790286E-01 0.33574523E-03 + -0.29671718E+00 0.29146500E+00 0.11278679E+00 0.00000000E+00 0.16896288E-02 0.77471719E-01 0.98777310E-02 0.30002125E-03 + -0.26785662E+00 0.26173964E+00 0.10096418E+00 0.00000000E+00 0.14846273E-02 0.69628703E-01 0.90076506E-02 0.26675157E-03 + -0.23899605E+00 0.23511048E+00 0.90351096E-01 0.00000000E+00 0.12798454E-02 0.62636384E-01 0.82261160E-02 0.23734828E-03 + -0.21013549E+00 0.21220891E+00 0.81208780E-01 0.00000000E+00 0.10798720E-02 0.56655139E-01 0.75527278E-02 0.21232783E-03 + -0.18127493E+00 0.19291489E+00 0.73505781E-01 0.00000000E+00 0.88919074E-03 0.51641391E-01 0.69825546E-02 0.19141574E-03 + -0.15241437E+00 0.17655241E+00 0.66992363E-01 0.00000000E+00 0.71229830E-03 0.47401633E-01 0.64923111E-02 0.17378228E-03 + -0.12355381E+00 0.16214812E+00 0.61299629E-01 0.00000000E+00 0.55339432E-03 0.43663739E-01 0.60487789E-02 0.15833490E-03 + -0.94693248E-01 0.14869018E+00 0.56039100E-01 0.00000000E+00 0.41580416E-03 0.40148261E-01 0.56174799E-02 0.14399690E-03 + -0.65832687E-01 0.13533953E+00 0.50884209E-01 0.00000000E+00 0.30141317E-03 0.36626328E-01 0.51699998E-02 0.12992061E-03 + -0.36972126E-01 0.12156503E+00 0.45622820E-01 0.00000000E+00 0.21036349E-03 0.32956211E-01 0.46889216E-02 0.11560780E-03 + -0.81115647E-02 0.10719388E+00 0.40177497E-01 0.00000000E+00 0.14112349E-03 0.29096220E-01 0.41699125E-02 0.10093499E-03 + 0.20748996E-01 0.92384650E-01 0.34596297E-01 0.00000000E+00 0.90883558E-04 0.25096151E-01 0.36210418E-02 0.86099618E-04 + 0.49609558E-01 0.77542379E-01 0.29021498E-01 0.00000000E+00 0.56129472E-04 0.21072933E-01 0.30598634E-02 0.71515100E-04 + 0.78470119E-01 0.63201660E-01 0.23645995E-01 0.00000000E+00 0.33218467E-04 0.17177811E-01 0.25091170E-02 0.57685833E-04 + 0.10733068E+00 0.49905417E-01 0.18667844E-01 0.00000000E+00 0.18829751E-04 0.13562805E-01 0.19920608E-02 0.45090631E-04 + 0.13619124E+00 0.38103079E-01 0.14251854E-01 0.00000000E+00 0.10221568E-04 0.10352909E-01 0.15283875E-02 0.34094930E-04 + 0.16505180E+00 0.28084774E-01 0.10504614E-01 0.00000000E+00 0.53225346E-05 0.76283993E-02 0.11314558E-02 0.24902549E-04 + 0.19391236E+00 0.19957197E-01 0.74650801E-02 0.00000000E+00 0.26880519E-05 0.54186742E-02 0.80714931E-03 0.17547080E-04 + 0.22277292E+00 0.13657660E-01 0.51095460E-02 0.00000000E+00 0.13986483E-05 0.37064442E-02 0.55429869E-03 0.11915463E-04 + 0.25163349E+00 0.89950406E-02 0.33668339E-02 0.00000000E+00 0.95593191E-06 0.24390964E-02 0.36625983E-03 0.77912498E-05 + 0.28049405E+00 0.57035288E-02 0.21385089E-02 0.00000000E+00 0.12212135E-05 0.15432955E-02 0.23308868E-03 0.49045068E-05 + 0.30935461E+00 0.34961859E-02 0.13194133E-02 0.00000000E+00 0.24467658E-05 0.93917568E-03 0.14378630E-03 0.29775792E-05 + 0.33821517E+00 0.21093025E-02 0.81529302E-03 0.00000000E+00 0.54344457E-05 0.55157368E-03 0.88236719E-04 0.17598688E-05 + 0.36707573E+00 0.13347338E-02 0.55675697E-03 0.00000000E+00 0.11884158E-04 0.31733592E-03 0.58718113E-04 0.10502398E-05 + 0.39593629E+00 0.10413242E-02 0.51023795E-03 0.00000000E+00 0.24979494E-04 0.18881715E-03 0.51037983E-04 0.70852097E-06 + 0.42479685E+00 0.11898131E-02 0.68783866E-03 0.00000000E+00 0.50258904E-04 0.13458831E-03 0.65479840E-04 0.66015250E-06 + 0.45365741E+00 0.18453192E-02 0.11574399E-02 0.00000000E+00 0.96735024E-04 0.13859240E-03 0.10771420E-03 0.89805987E-06 + 0.48251798E+00 0.31886845E-02 0.20528194E-02 0.00000000E+00 0.17811093E-03 0.19865864E-03 0.18967891E-03 0.14840618E-05 + 0.51137854E+00 0.55239344E-02 0.35811594E-02 0.00000000E+00 0.31376064E-03 0.32486932E-03 0.33020751E-03 0.25500457E-05 + 0.54023910E+00 0.92739085E-02 0.60223339E-02 0.00000000E+00 0.52892927E-03 0.53766156E-03 0.55490036E-03 0.42961339E-05 + 0.56909966E+00 0.14953040E-01 0.97126912E-02 0.00000000E+00 0.85349686E-03 0.86512547E-03 0.89457091E-03 0.69813027E-05 + 0.59796022E+00 0.23107514E-01 0.15006996E-01 0.00000000E+00 0.13187504E-02 0.13389199E-02 0.13816873E-02 0.10901721E-04 + 0.62682078E+00 0.34218795E-01 0.22216124E-01 0.00000000E+00 0.19519724E-02 0.19884198E-02 0.20445896E-02 0.16353752E-04 + 0.65568134E+00 0.48579622E-01 0.31526638E-01 0.00000000E+00 0.27694006E-02 0.28334501E-02 0.29000580E-02 0.23583282E-04 + 0.68454190E+00 0.66167052E-01 0.42918446E-01 0.00000000E+00 0.37690006E-02 0.38768316E-02 0.39457423E-02 0.32728989E-04 + 0.71340246E+00 0.86549289E-01 0.56104707E-01 0.00000000E+00 0.49251905E-02 0.50986315E-02 0.51546971E-02 0.43771747E-04 + 0.74226303E+00 0.10886671E+00 0.70520375E-01 0.00000000E+00 0.61878395E-02 0.64543497E-02 0.64744727E-02 0.56505366E-04 + 0.77112359E+00 0.13191519E+00 0.85377684E-01 0.00000000E+00 0.74871513E-02 0.78786118E-02 0.78324472E-02 0.70541136E-04 + 0.79998415E+00 0.15433406E+00 0.99789902E-01 0.00000000E+00 0.87445308E-02 0.92947044E-02 0.91474918E-02 0.85352517E-04 + 0.82884471E+00 0.17486767E+00 0.11294269E+00 0.00000000E+00 0.98876033E-02 0.10628525E-01 0.10346005E-01 0.10035705E-03 + 0.85770527E+00 0.19264213E+00 0.12427451E+00 0.00000000E+00 0.10865969E-01 0.11824143E-01 0.11378676E-01 0.11502518E-03 + 0.88656583E+00 0.20738691E+00 0.13361970E+00 0.00000000E+00 0.11663627E-01 0.12857367E-01 0.12233612E-01 0.12899860E-03 + 0.91542639E+00 0.21954225E+00 0.14127570E+00 0.00000000E+00 0.12304701E-01 0.13744143E-01 0.12942231E-01 0.14219905E-03 + 0.94428695E+00 0.23022162E+00 0.14797460E+00 0.00000000E+00 0.12850817E-01 0.14541699E-01 0.13576088E-01 0.15490565E-03 + 0.97314752E+00 0.24103440E+00 0.15476349E+00 0.00000000E+00 0.13390621E-01 0.15341884E-01 0.14235168E-01 0.16777887E-03 + 0.10020081E+01 0.25380329E+00 0.16281759E+00 0.00000000E+00 0.14023669E-01 0.16257410E-01 0.15029963E-01 0.18180967E-03 + 0.10308686E+01 0.27022764E+00 0.17322075E+00 0.00000000E+00 0.14841807E-01 0.17402717E-01 0.16060742E-01 0.19817962E-03 + 0.10597292E+01 0.29154805E+00 0.18675043E+00 0.00000000E+00 0.15911273E-01 0.18871969E-01 0.17397530E-01 0.21803619E-03 + 0.10885898E+01 0.31826468E+00 0.20370074E+00 0.00000000E+00 0.17258329E-01 0.20717477E-01 0.19063951E-01 0.24221431E-03 + 0.11174503E+01 0.34995923E+00 0.22377443E+00 0.00000000E+00 0.18860879E-01 0.22932814E-01 0.21027744E-01 0.27096877E-03 + 0.11463109E+01 0.38526619E+00 0.24607100E+00 0.00000000E+00 0.20648152E-01 0.25445326E-01 0.23200312E-01 0.30380288E-03 + 0.11751714E+01 0.42202859E+00 0.26919111E+00 0.00000000E+00 0.22509931E-01 0.28122254E-01 0.25447079E-01 0.33947650E-03 + 0.12040320E+01 0.45764652E+00 0.29146082E+00 0.00000000E+00 0.24315524E-01 0.30792237E-01 0.27608850E-01 0.37623894E-03 + 0.12328926E+01 0.48958065E+00 0.31125158E+00 0.00000000E+00 0.25940356E-01 0.33279974E-01 0.29531940E-01 0.41226385E-03 + 0.12617531E+01 0.51591780E+00 0.32733755E+00 0.00000000E+00 0.27295270E-01 0.35447044E-01 0.31101629E-01 0.44618497E-03 + 0.12906137E+01 0.53585865E+00 0.33920315E+00 0.00000000E+00 0.28351225E-01 0.37228066E-01 0.32270892E-01 0.47757000E-03 + 0.13194742E+01 0.54997662E+00 0.34720699E+00 0.00000000E+00 0.29151465E-01 0.38650571E-01 0.33075622E-01 0.50715809E-03 + 0.13483348E+01 0.56013511E+00 0.35253153E+00 0.00000000E+00 0.29805311E-01 0.39830026E-01 0.33629719E-01 0.53673554E-03 + 0.13771954E+01 0.56904081E+00 0.35690403E+00 0.00000000E+00 0.30462660E-01 0.40938462E-01 0.34098630E-01 0.56863572E-03 + 0.14060559E+01 0.57952483E+00 0.36214527E+00 0.00000000E+00 0.31274454E-01 0.42153754E-01 0.34656588E-01 0.60498059E-03 + 0.14349165E+01 0.59374696E+00 0.36966683E+00 0.00000000E+00 0.32350095E-01 0.43604166E-01 0.35438906E-01 0.64689710E-03 + 0.14637771E+01 0.61256464E+00 0.38006720E+00 0.00000000E+00 0.33725253E-01 0.45325948E-01 0.36503535E-01 0.69398418E-03 + 0.14926376E+01 0.63527463E+00 0.39295683E+00 0.00000000E+00 0.35351474E-01 0.47248906E-01 0.37814267E-01 0.74425311E-03 + 0.15214982E+01 0.65982482E+00 0.40707467E+00 0.00000000E+00 0.37112541E-01 0.49216310E-01 0.39251603E-01 0.79462022E-03 + 0.15503587E+01 0.68344021E+00 0.42066451E+00 0.00000000E+00 0.38863620E-01 0.51033993E-01 0.40648397E-01 0.84183905E-03 + 0.15792193E+01 0.70346911E+00 0.43199448E+00 0.00000000E+00 0.40481174E-01 0.52533305E-01 0.41839242E-01 0.88359314E-03 + 0.16080799E+01 0.71818135E+00 0.43985652E+00 0.00000000E+00 0.41907372E-01 0.53627480E-01 0.42708175E-01 0.91938994E-03 + 0.16369404E+01 0.72727409E+00 0.44389614E+00 0.00000000E+00 0.43174281E-01 0.54343336E-01 0.43220411E-01 0.95094736E-03 + 0.16658010E+01 0.73194748E+00 0.44468631E+00 0.00000000E+00 0.44399883E-01 0.54818929E-01 0.43429851E-01 0.98192593E-03 + 0.16946615E+01 0.73456200E+00 0.44354884E+00 0.00000000E+00 0.45757332E-01 0.55269596E-01 0.43462575E-01 0.10170784E-02 + 0.17235221E+01 0.73802320E+00 0.44220723E+00 0.00000000E+00 0.47427578E-01 0.55935175E-01 0.43484148E-01 0.10610828E-02 + 0.17523827E+01 0.74510630E+00 0.44239451E+00 0.00000000E+00 0.49550093E-01 0.57026006E-01 0.43662380E-01 0.11174169E-02 + 0.17812432E+01 0.75792067E+00 0.44553291E+00 0.00000000E+00 0.52186022E-01 0.58683699E-01 0.44136557E-01 0.11876025E-02 + 0.18101038E+01 0.77763572E+00 0.45255606E+00 0.00000000E+00 0.55303231E-01 0.60965658E-01 0.44999931E-01 0.12710091E-02 + 0.18389644E+01 0.80448994E+00 0.46388669E+00 0.00000000E+00 0.58785820E-01 0.63853698E-01 0.46296873E-01 0.13652295E-02 + 0.18678249E+01 0.83802219E+00 0.47953603E+00 0.00000000E+00 0.62464319E-01 0.67280102E-01 0.48031778E-01 0.14668802E-02 + 0.18966855E+01 0.87742466E+00 0.49926994E+00 0.00000000E+00 0.66158643E-01 0.71161319E-01 0.50184800E-01 0.15725989E-02 + 0.19255460E+01 0.92191576E+00 0.52278801E+00 0.00000000E+00 0.69724329E-01 0.75430073E-01 0.52729473E-01 0.16799990E-02 + 0.19544066E+01 0.97104820E+00 0.54987260E+00 0.00000000E+00 0.73092589E-01 0.80058881E-01 0.55647947E-01 0.17883808E-02 + 0.19832672E+01 0.10248856E+01 0.58047478E+00 0.00000000E+00 0.76295619E-01 0.85070473E-01 0.58940246E-01 0.18990493E-02 + 0.20121277E+01 0.10839906E+01 0.61470854E+00 0.00000000E+00 0.79469899E-01 0.90531924E-01 0.62624049E-01 0.20151401E-02 + 0.20409883E+01 0.11491876E+01 0.65273333E+00 0.00000000E+00 0.82832800E-01 0.96530993E-01 0.66722445E-01 0.21409113E-02 + 0.20698488E+01 0.12211043E+01 0.69452688E+00 0.00000000E+00 0.86632463E-01 0.10313614E+00 0.71239566E-01 0.22805528E-02 + 0.20987094E+01 0.12995685E+01 0.73958899E+00 0.00000000E+00 0.91077875E-01 0.11034680E+00 0.76128366E-01 0.24367008E-02 + 0.21275700E+01 0.13830205E+01 0.78666172E+00 0.00000000E+00 0.96263823E-01 0.11804674E+00 0.81259808E-01 0.26089922E-02 + 0.21564305E+01 0.14681507E+01 0.83357806E+00 0.00000000E+00 0.10211086E+00 0.12597676E+00 0.86405635E-01 0.27930882E-02 + 0.21852911E+01 0.15499561E+01 0.87733970E+00 0.00000000E+00 0.10834044E+00 0.13374143E+00 0.91245758E-01 0.29805628E-02 + 0.22141516E+01 0.16223048E+01 0.91446612E+00 0.00000000E+00 0.11449817E+00 0.14085631E+00 0.95405021E-01 0.31598552E-02 + 0.22430122E+01 0.16789405E+01 0.94156801E+00 0.00000000E+00 0.12002489E+00 0.14682866E+00 0.98514517E-01 0.33181747E-02 + 0.22718728E+01 0.17146892E+01 0.95601027E+00 0.00000000E+00 0.12436011E+00 0.15125223E+00 0.10028320E+00 0.34439175E-02 + 0.23007333E+01 0.17265437E+01 0.95648287E+00 0.00000000E+00 0.12705139E+00 0.15388979E+00 0.10056028E+00 0.35289516E-02 + 0.23295939E+01 0.17143139E+01 0.94331373E+00 0.00000000E+00 0.12784019E+00 0.15471925E+00 0.99370488E-01 0.35701407E-02 + 0.23584545E+01 0.16806664E+01 0.91843485E+00 0.00000000E+00 0.12670260E+00 0.15393120E+00 0.96912253E-01 0.35697167E-02 + 0.23873150E+01 0.16305704E+01 0.88502170E+00 0.00000000E+00 0.12383801E+00 0.15188129E+00 0.93520560E-01 0.35344888E-02 + 0.24161756E+01 0.15703457E+01 0.84692325E+00 0.00000000E+00 0.11961512E+00 0.14901516E+00 0.89606686E-01 0.34742395E-02 + 0.24450361E+01 0.15066044E+01 0.80804820E+00 0.00000000E+00 0.11449612E+00 0.14578973E+00 0.85592411E-01 0.33998553E-02 + 0.24738967E+01 0.14453559E+01 0.77185601E+00 0.00000000E+00 0.10896203E+00 0.14261152E+00 0.81854698E-01 0.33217133E-02 + 0.25027573E+01 0.13914230E+01 0.74103325E+00 0.00000000E+00 0.10345523E+00 0.13980132E+00 0.78689729E-01 0.32486131E-02 + 0.25316178E+01 0.13481719E+01 0.71735253E+00 0.00000000E+00 0.98343775E-01 0.13758241E+00 0.76296238E-01 0.31872469E-02 + 0.25604784E+01 0.13174424E+01 0.70165060E+00 0.00000000E+00 0.93902006E-01 0.13608031E+00 0.74771591E-01 0.31419808E-02 + 0.25893389E+01 0.12995482E+01 0.69385173E+00 0.00000000E+00 0.90298206E-01 0.13532248E+00 0.74112845E-01 0.31146883E-02 + 0.26181995E+01 0.12932773E+01 0.69299741E+00 0.00000000E+00 0.87583560E-01 0.13523309E+00 0.74218771E-01 0.31045217E-02 + 0.26470601E+01 0.12959309E+01 0.69729986E+00 0.00000000E+00 0.85684555E-01 0.13562829E+00 0.74894918E-01 0.31077460E-02 + 0.26759206E+01 0.13035156E+01 0.70427844E+00 0.00000000E+00 0.84407440E-01 0.13622495E+00 0.75868279E-01 0.31179248E-02 + 0.27047812E+01 0.13112016E+01 0.71103534E+00 0.00000000E+00 0.83464002E-01 0.13667462E+00 0.76817796E-01 0.31267352E-02 + 0.27336417E+01 0.13140687E+01 0.71467998E+00 0.00000000E+00 0.82521523E-01 0.13662564E+00 0.77421733E-01 0.31254751E-02 + 0.27625023E+01 0.13080255E+01 0.71283843E+00 0.00000000E+00 0.81269252E-01 0.13580244E+00 0.77414826E-01 0.31069967E-02 + 0.27913629E+01 0.12906680E+01 0.70412309E+00 0.00000000E+00 0.79484430E-01 0.13407916E+00 0.76641310E-01 0.30675272E-02 + 0.28202234E+01 0.12618149E+01 0.68842262E+00 0.00000000E+00 0.77078046E-01 0.13152222E+00 0.75088127E-01 0.30077658E-02 + 0.28490840E+01 0.12235382E+01 0.66691609E+00 0.00000000E+00 0.74106006E-01 0.12838476E+00 0.72887443E-01 0.29328497E-02 + 0.28779446E+01 0.11796750E+01 0.64180434E+00 0.00000000E+00 0.70743174E-01 0.12505356E+00 0.70287428E-01 0.28511770E-02 + 0.29068051E+01 0.11349935E+01 0.61584922E+00 0.00000000E+00 0.67230785E-01 0.12196764E+00 0.67601203E-01 0.27725137E-02 + 0.29356657E+01 0.10943037E+01 0.59187694E+00 0.00000000E+00 0.63816448E-01 0.11953955E+00 0.65151312E-01 0.27060846E-02 + 0.29645262E+01 0.10618068E+01 0.57240335E+00 0.00000000E+00 0.60706609E-01 0.11810833E+00 0.63227457E-01 0.26593221E-02 + 0.29933868E+01 0.10408554E+01 0.55947765E+00 0.00000000E+00 0.58044283E-01 0.11793848E+00 0.62068499E-01 0.26376354E-02 + 0.30222474E+01 0.10341081E+01 0.55474038E+00 0.00000000E+00 0.55913194E-01 0.11925704E+00 0.61868552E-01 0.26450859E-02 + 0.30511079E+01 0.10438799E+01 0.55959637E+00 0.00000000E+00 0.54358603E-01 0.12230160E+00 0.62796143E-01 0.26854288E-02 + 0.30799685E+01 0.10724072E+01 0.57535380E+00 0.00000000E+00 0.53409435E-01 0.12734479E+00 0.65009665E-01 0.27628027E-02 + 0.31088290E+01 0.11217819E+01 0.60319747E+00 0.00000000E+00 0.53087886E-01 0.13466885E+00 0.68653968E-01 0.28814903E-02 + 0.31376896E+01 0.11934660E+01 0.64394199E+00 0.00000000E+00 0.53400508E-01 0.14448526E+00 0.73831619E-01 0.30445960E-02 + 0.31665502E+01 0.12874950E+01 0.69761477E+00 0.00000000E+00 0.54314741E-01 0.15681919E+00 0.80554190E-01 0.32519953E-02 + 0.31954107E+01 0.14016461E+01 0.76300861E+00 0.00000000E+00 0.55732787E-01 0.17139823E+00 0.88689442E-01 0.34982980E-02 + 0.32242713E+01 0.15309064E+01 0.83738118E+00 0.00000000E+00 0.57477199E-01 0.18758883E+00 0.97924929E-01 0.37716734E-02 + 0.32531318E+01 0.16675101E+01 0.91644940E+00 0.00000000E+00 0.59298447E-01 0.20441228E+00 0.10776547E+00 0.40541498E-02 + 0.32819924E+01 0.18016411E+01 0.99474131E+00 0.00000000E+00 0.60906621E-01 0.22064745E+00 0.11757229E+00 0.43235372E-02 + 0.33108530E+01 0.19226890E+01 0.10662572E+01 0.00000000E+00 0.62020215E-01 0.23500039E+00 0.12663873E+00 0.45565975E-02 + 0.33397135E+01 0.20207754E+01 0.11252983E+01 0.00000000E+00 0.62418931E-01 0.24630054E+00 0.13428637E+00 0.47327119E-02 + 0.33685741E+01 0.20881966E+01 0.11672759E+01 0.00000000E+00 0.61986346E-01 0.25367702E+00 0.13995979E+00 0.48371856E-02 + 0.33974347E+01 0.21204782E+01 0.11893308E+01 0.00000000E+00 0.60732194E-01 0.25667794E+00 0.14330007E+00 0.48635061E-02 + 0.34262952E+01 0.21168658E+01 0.11906564E+01 0.00000000E+00 0.58790750E-01 0.25531507E+00 0.14418464E+00 0.48142189E-02 + 0.34551558E+01 0.20802428E+01 0.11725076E+01 0.00000000E+00 0.56398414E-01 0.25003764E+00 0.14273110E+00 0.47004539E-02 + 0.34840163E+01 0.20165888E+01 0.11379422E+01 0.00000000E+00 0.53857841E-01 0.24165432E+00 0.13927080E+00 0.45403867E-02 + 0.35128769E+01 0.19341411E+01 0.10913795E+01 0.00000000E+00 0.51496597E-01 0.23122582E+00 0.13430139E+00 0.43569820E-02 + 0.35417375E+01 0.18424021E+01 0.10380530E+01 0.00000000E+00 0.49626387E-01 0.21994605E+00 0.12842683E+00 0.41753112E-02 + 0.35705980E+01 0.17510830E+01 0.98341175E+00 0.00000000E+00 0.48505956E-01 0.20901993E+00 0.12229008E+00 0.40196321E-02 + 0.35994586E+01 0.16690360E+01 0.93251127E+00 0.00000000E+00 0.48308898E-01 0.19954105E+00 0.11650200E+00 0.39104136E-02 + 0.36283191E+01 0.16032449E+01 0.88943689E+00 0.00000000E+00 0.49097720E-01 0.19237356E+00 0.11157114E+00 0.38615837E-02 + 0.36571797E+01 0.15579896E+01 0.85683136E+00 0.00000000E+00 0.50807131E-01 0.18805043E+00 0.10784312E+00 0.38784295E-02 + 0.36860403E+01 0.15343505E+01 0.83561621E+00 0.00000000E+00 0.53241282E-01 0.18670776E+00 0.10546145E+00 0.39566588E-02 + 0.37149008E+01 0.15302056E+01 0.82498754E+00 0.00000000E+00 0.56089494E-01 0.18807537E+00 0.10436116E+00 0.40830174E-02 + 0.37437614E+01 0.15407835E+01 0.82271445E+00 0.00000000E+00 0.58962285E-01 0.19153449E+00 0.10430022E+00 0.42375314E-02 + 0.37726219E+01 0.15596863E+01 0.82568670E+00 0.00000000E+00 0.61444411E-01 0.19623550E+00 0.10492291E+00 0.43969966E-02 + 0.38014825E+01 0.15801490E+01 0.83057973E+00 0.00000000E+00 0.63156270E-01 0.20125007E+00 0.10583936E+00 0.45389478E-02 + 0.38303431E+01 0.15962234E+01 0.83446786E+00 0.00000000E+00 0.63811416E-01 0.20572127E+00 0.10669987E+00 0.46451850E-02 + 0.38592036E+01 0.16036109E+01 0.83524001E+00 0.00000000E+00 0.63257918E-01 0.20897782E+00 0.10724561E+00 0.47040925E-02 + 0.38880642E+01 0.16000022E+01 0.83174963E+00 0.00000000E+00 0.61495022E-01 0.21059289E+00 0.10732698E+00 0.47113975E-02 + 0.39169248E+01 0.15849533E+01 0.82372584E+00 0.00000000E+00 0.58662799E-01 0.21038806E+00 0.10689339E+00 0.46695026E-02 + 0.39457853E+01 0.15594680E+01 0.81154609E+00 0.00000000E+00 0.55009152E-01 0.20839860E+00 0.10596733E+00 0.45858904E-02 + 0.39746459E+01 0.15254997E+01 0.79599009E+00 0.00000000E+00 0.50843427E-01 0.20482235E+00 0.10461784E+00 0.44712126E-02 + 0.40035064E+01 0.14855375E+01 0.77806058E+00 0.00000000E+00 0.46487779E-01 0.19996928E+00 0.10294385E+00 0.43375442E-02 + 0.40323670E+01 0.14423281E+01 0.75889028E+00 0.00000000E+00 0.42235940E-01 0.19421765E+00 0.10106833E+00 0.41970121E-02 + 0.40612276E+01 0.13986893E+01 0.73969584E+00 0.00000000E+00 0.38325363E-01 0.18797375E+00 0.99136841E-01 0.40607652E-02 + 0.40900881E+01 0.13573220E+01 0.72171605E+00 0.00000000E+00 0.34924179E-01 0.18162948E+00 0.97311151E-01 0.39381502E-02 + 0.41189487E+01 0.13205637E+01 0.70609150E+00 0.00000000E+00 0.32130643E-01 0.17551731E+00 0.95752139E-01 0.38360076E-02 + 0.41478092E+01 0.12900946E+01 0.69369047E+00 0.00000000E+00 0.29980754E-01 0.16987016E+00 0.94593015E-01 0.37581349E-02 + 0.41766698E+01 0.12666790E+01 0.68493134E+00 0.00000000E+00 0.28459578E-01 0.16479840E+00 0.93910812E-01 0.37050649E-02 + 0.42055304E+01 0.12500464E+01 0.67967065E+00 0.00000000E+00 0.27512989E-01 0.16029401E+00 0.93706575E-01 0.36743014E-02 + 0.42343909E+01 0.12389809E+01 0.67721049E+00 0.00000000E+00 0.27058301E-01 0.15626342E+00 0.93902459E-01 0.36610421E-02 + 0.42632515E+01 0.12316163E+01 0.67643628E+00 0.00000000E+00 0.26993639E-01 0.15257943E+00 0.94357696E-01 0.36592604E-02 + 0.42921120E+01 0.12258596E+01 0.67605068E+00 0.00000000E+00 0.27206745E-01 0.14913595E+00 0.94898867E-01 0.36629063E-02 + 0.43209726E+01 0.12198284E+01 0.67483822E+00 0.00000000E+00 0.27584005E-01 0.14588873E+00 0.95355375E-01 0.36669635E-02 + 0.43498332E+01 0.12121898E+01 0.67189005E+00 0.00000000E+00 0.28020094E-01 0.14287136E+00 0.95590233E-01 0.36681707E-02 + 0.43786937E+01 0.12023302E+01 0.66673593E+00 0.00000000E+00 0.28427977E-01 0.14018501E+00 0.95518839E-01 0.36653250E-02 + 0.44075543E+01 0.11903408E+01 0.65936346E+00 0.00000000E+00 0.28748244E-01 0.13796826E+00 0.95112972E-01 0.36591920E-02 + 0.44364149E+01 0.11768546E+01 0.65013789E+00 0.00000000E+00 0.28956150E-01 0.13635810E+00 0.94392020E-01 0.36521107E-02 + 0.44652754E+01 0.11628062E+01 0.63966185E+00 0.00000000E+00 0.29064476E-01 0.13545336E+00 0.93406950E-01 0.36474093E-02 + 0.44941360E+01 0.11491898E+01 0.62862435E+00 0.00000000E+00 0.29120542E-01 0.13528967E+00 0.92223762E-01 0.36487428E-02 + 0.45229965E+01 0.11368783E+01 0.61768129E+00 0.00000000E+00 0.29196583E-01 0.13583057E+00 0.90911894E-01 0.36594460E-02 + 0.45518571E+01 0.11265305E+01 0.60738905E+00 0.00000000E+00 0.29374045E-01 0.13697486E+00 0.89539830E-01 0.36819736E-02 + 0.45807177E+01 0.11185760E+01 0.59818742E+00 0.00000000E+00 0.29724024E-01 0.13857643E+00 0.88176355E-01 0.37174705E-02 + 0.46095782E+01 0.11132414E+01 0.59040931E+00 0.00000000E+00 0.30287637E-01 0.14046962E+00 0.86893272E-01 0.37655117E-02 + 0.46384388E+01 0.11105795E+01 0.58429121E+00 0.00000000E+00 0.31061190E-01 0.14249375E+00 0.85765127E-01 0.38240613E-02 + 0.46672993E+01 0.11104827E+01 0.57996999E+00 0.00000000E+00 0.31990912E-01 0.14451201E+00 0.84863711E-01 0.38897132E-02 + 0.46961599E+01 0.11126915E+01 0.57747033E+00 0.00000000E+00 0.32980461E-01 0.14642344E+00 0.84248429E-01 0.39582670E-02 + 0.47250205E+01 0.11168218E+01 0.57669854E+00 0.00000000E+00 0.33911132E-01 0.14816883E+00 0.83956090E-01 0.40256033E-02 + 0.47538810E+01 0.11224245E+01 0.57745573E+00 0.00000000E+00 0.34670486E-01 0.14973144E+00 0.83993763E-01 0.40886740E-02 + 0.47827416E+01 0.11290529E+01 0.57946470E+00 0.00000000E+00 0.35181288E-01 0.15113060E+00 0.84335945E-01 0.41462598E-02 + 0.48116022E+01 0.11362829E+01 0.58238605E+00 0.00000000E+00 0.35420913E-01 0.15240420E+00 0.84924215E-01 0.41990785E-02 + 0.48404627E+01 0.11436225E+01 0.58579300E+00 0.00000000E+00 0.35423257E-01 0.15357667E+00 0.85665880E-01 0.42489522E-02 + 0.48693233E+01 0.11502954E+01 0.58909218E+00 0.00000000E+00 0.35260511E-01 0.15461458E+00 0.86429427E-01 0.42970676E-02 + 0.48981838E+01 0.11549551E+01 0.59141376E+00 0.00000000E+00 0.35009578E-01 0.15538070E+00 0.87038563E-01 0.43418005E-02 + 0.49270444E+01 0.11554646E+01 0.59153026E+00 0.00000000E+00 0.34714405E-01 0.15560488E+00 0.87270964E-01 0.43769221E-02 + 0.49559050E+01 0.11488984E+01 0.58787749E+00 0.00000000E+00 0.34358329E-01 0.15489127E+00 0.86869772E-01 0.43910755E-02 + 0.49847655E+01 0.11318781E+01 0.57872994E+00 0.00000000E+00 0.33858078E-01 0.15277343E+00 0.85573445E-01 0.43691071E-02 + 0.50136261E+01 0.11012390E+01 0.56252879E+00 0.00000000E+00 0.33083800E-01 0.14881298E+00 0.83163097E-01 0.42952283E-02 + 0.50424866E+01 0.10548888E+01 0.53829626E+00 0.00000000E+00 0.31900222E-01 0.14272026E+00 0.79518464E-01 0.41572952E-02 + 0.50713472E+01 0.99261789E+00 0.50602135E+00 0.00000000E+00 0.30216234E-01 0.13446338E+00 0.74667657E-01 0.39510040E-02 + 0.51002078E+01 0.91660653E+00 0.46689354E+00 0.00000000E+00 0.28026928E-01 0.12433197E+00 0.68814887E-01 0.36827149E-02 + 0.51290683E+01 0.83144237E+00 0.42329652E+00 0.00000000E+00 0.25434524E-01 0.11293344E+00 0.62334976E-01 0.33699792E-02 + 0.51579289E+01 0.74360345E+00 0.37854008E+00 0.00000000E+00 0.22641451E-01 0.10111867E+00 0.55732062E-01 0.30395073E-02 + 0.51867894E+01 0.66050714E+00 0.33638028E+00 0.00000000E+00 0.19917428E-01 0.89853641E-01 0.49569333E-01 0.27230279E-02 + 0.52156500E+01 0.58933482E+00 0.30043084E+00 0.00000000E+00 0.17549576E-01 0.80066754E-01 0.44383651E-01 0.24520117E-02 + 0.52445106E+01 0.53588066E+00 0.27358753E+00 0.00000000E+00 0.15788237E-01 0.72504161E-01 0.40601746E-01 0.22524195E-02 + 0.52733711E+01 0.50364636E+00 0.25757556E+00 0.00000000E+00 0.14800935E-01 0.67620443E-01 0.38473505E-01 0.21405147E-02 + 0.53022317E+01 0.49333677E+00 0.25269781E+00 0.00000000E+00 0.14643683E-01 0.65521340E-01 0.38033997E-01 0.21204601E-02 + 0.53310923E+01 0.50282888E+00 0.25782210E+00 0.00000000E+00 0.15254125E-01 0.65964469E-01 0.39100758E-01 0.21840349E-02 + 0.53599528E+01 0.52760999E+00 0.27060736E+00 0.00000000E+00 0.16466415E-01 0.68415034E-01 0.41307417E-01 0.23124489E-02 + 0.53888134E+01 0.56160989E+00 0.28793174E+00 0.00000000E+00 0.18043811E-01 0.72146362E-01 0.44168985E-01 0.24799157E-02 + 0.54176739E+01 0.59828657E+00 0.30645100E+00 0.00000000E+00 0.19722165E-01 0.76369039E-01 0.47168216E-01 0.26583621E-02 + 0.54465345E+01 0.63177069E+00 0.32318552E+00 0.00000000E+00 0.21255890E-01 0.80367052E-01 0.49847216E-01 0.28224227E-02 + 0.54753951E+01 0.65784583E+00 0.33601933E+00 0.00000000E+00 0.22457721E-01 0.83616122E-01 0.51885653E-01 0.29537510E-02 + 0.55042556E+01 0.67455911E+00 0.34400392E+00 0.00000000E+00 0.23224958E-01 0.85860642E-01 0.53148240E-01 0.30437553E-02 + 0.55331162E+01 0.68232951E+00 0.34739924E+00 0.00000000E+00 0.23547706E-01 0.87132804E-01 0.53690451E-01 0.30941748E-02 + 0.55619767E+01 0.68353828E+00 0.34744696E+00 0.00000000E+00 0.23498576E-01 0.87710124E-01 0.53721547E-01 0.31154090E-02 + 0.55908373E+01 0.68171227E+00 0.34593811E+00 0.00000000E+00 0.23207187E-01 0.88021975E-01 0.53534866E-01 0.31230525E-02 + 0.56196979E+01 0.68051127E+00 0.34468907E+00 0.00000000E+00 0.22825839E-01 0.88528067E-01 0.53423680E-01 0.31335161E-02 + 0.56485584E+01 0.68276792E+00 0.34505731E+00 0.00000000E+00 0.22494029E-01 0.89597642E-01 0.53603843E-01 0.31597899E-02 + 0.56774190E+01 0.68980078E+00 0.34761000E+00 0.00000000E+00 0.22309024E-01 0.91416599E-01 0.54161467E-01 0.32083036E-02 + 0.57062795E+01 0.70113429E+00 0.35200978E+00 0.00000000E+00 0.22307745E-01 0.93941048E-01 0.55035972E-01 0.32774888E-02 + 0.57351401E+01 0.71465046E+00 0.35712312E+00 0.00000000E+00 0.22462507E-01 0.96903796E-01 0.56039158E-01 0.33582065E-02 + 0.57640007E+01 0.72709156E+00 0.36130108E+00 0.00000000E+00 0.22690185E-01 0.99867424E-01 0.56901877E-01 0.34357549E-02 + 0.57928612E+01 0.73476232E+00 0.36274836E+00 0.00000000E+00 0.22871823E-01 0.10230808E+00 0.57334216E-01 0.34928610E-02 + 0.58217218E+01 0.73425336E+00 0.35988637E+00 0.00000000E+00 0.22877872E-01 0.10370911E+00 0.57083595E-01 0.35129156E-02 + 0.58505824E+01 0.72302862E+00 0.35163158E+00 0.00000000E+00 0.22593521E-01 0.10364426E+00 0.55977975E-01 0.34827604E-02 + 0.58794429E+01 0.69977664E+00 0.33754301E+00 0.00000000E+00 0.21939127E-01 0.10183600E+00 0.53947139E-01 0.33945481E-02 + 0.59083035E+01 0.66449855E+00 0.31783257E+00 0.00000000E+00 0.20882320E-01 0.98182352E-01 0.51021828E-01 0.32464880E-02 + 0.59371640E+01 0.61837567E+00 0.29326668E+00 0.00000000E+00 0.19440716E-01 0.92754880E-01 0.47316313E-01 0.30425882E-02 + 0.59660246E+01 0.56350117E+00 0.26500742E+00 0.00000000E+00 0.17676316E-01 0.85775897E-01 0.43002953E-01 0.27917064E-02 + 0.59948852E+01 0.50257029E+00 0.23444416E+00 0.00000000E+00 0.15684330E-01 0.77585344E-01 0.38287096E-01 0.25062925E-02 + 0.60237457E+01 0.43860052E+00 0.20305204E+00 0.00000000E+00 0.13579644E-01 0.68605792E-01 0.33387669E-01 0.22011347E-02 + 0.60526063E+01 0.37471500E+00 0.17229304E+00 0.00000000E+00 0.11483735E-01 0.59310044E-01 0.28524924E-01 0.18922774E-02 + 0.60814668E+01 0.31398663E+00 0.14355568E+00 0.00000000E+00 0.95138205E-02 0.50191987E-01 0.23913533E-01 0.15961330E-02 + 0.61103274E+01 0.25931953E+00 0.11811812E+00 0.00000000E+00 0.77748689E-02 0.41739288E-01 0.19757835E-01 0.13287167E-02 + 0.61391880E+01 0.21334242E+00 0.97118055E-01 0.00000000E+00 0.63542386E-02 0.34406606E-01 0.16246426E-01 0.11049146E-02 + 0.61680485E+01 0.17829684E+00 0.81517254E-01 0.00000000E+00 0.53181747E-02 0.28589196E-01 0.13544702E-01 0.93772276E-03 + 0.61969091E+01 0.15591502E+00 0.72055111E-01 0.00000000E+00 0.47092842E-02 0.24597878E-01 0.11785358E-01 0.83743504E-03 + 0.62257696E+01 0.14728887E+00 0.69190634E-01 0.00000000E+00 0.45442868E-02 0.22636501E-01 0.11057544E-01 0.81078673E-03 + 0.62546302E+01 0.15273569E+00 0.73035788E-01 0.00000000E+00 0.48117769E-02 0.22782572E-01 0.11395515E-01 0.86008719E-03 + 0.62834908E+01 0.17166992E+00 0.83286599E-01 0.00000000E+00 0.54702999E-02 0.24971371E-01 0.12767583E-01 0.98240691E-03 + 0.63123513E+01 0.20250111E+00 0.99164629E-01 0.00000000E+00 0.64476898E-02 0.28984842E-01 0.15066757E-01 0.11689531E-02 + 0.63412119E+01 0.24258980E+00 0.11938718E+00 0.00000000E+00 0.76429295E-02 0.34448258E-01 0.18105287E-01 0.14048315E-02 + 0.63700725E+01 0.28830499E+00 0.14218972E+00 0.00000000E+00 0.89317634E-02 0.40839888E-01 0.21616539E-01 0.16694448E-02 + 0.63989330E+01 0.33522523E+00 0.16542180E+00 0.00000000E+00 0.10176635E-01 0.47519530E-01 0.25267802E-01 0.19377459E-02 + 0.64277936E+01 0.37850547E+00 0.18672701E+00 0.00000000E+00 0.11240454E-01 0.53779877E-01 0.28686462E-01 0.21824355E-02 + 0.64566541E+01 0.41339480E+00 0.20379803E+00 0.00000000E+00 0.12002508E-01 0.58919762E-01 0.31499134E-01 0.23769782E-02 + 0.64855147E+01 0.43584154E+00 0.21467420E+00 0.00000000E+00 0.12373877E-01 0.62331435E-01 0.33379316E-01 0.24990445E-02 + 0.65143753E+01 0.44308069E+00 0.21802870E+00 0.00000000E+00 0.12309428E-01 0.63587371E-01 0.34095422E-01 0.25337780E-02 + 0.65432358E+01 0.43407920E+00 0.21338411E+00 0.00000000E+00 0.11813883E-01 0.62508521E-01 0.33548938E-01 0.24762007E-02 + 0.65720964E+01 0.40973047E+00 0.20120340E+00 0.00000000E+00 0.10940655E-01 0.59197365E-01 0.31793332E-01 0.23321815E-02 + 0.66009569E+01 0.37274002E+00 0.18282895E+00 0.00000000E+00 0.97836241E-02 0.54026039E-01 0.29028190E-01 0.21176787E-02 + 0.66298175E+01 0.32721718E+00 0.16027830E+00 0.00000000E+00 0.84635726E-02 0.47580450E-01 0.25569046E-01 0.18563742E-02 + 0.66586781E+01 0.27805840E+00 0.13593935E+00 0.00000000E+00 0.71119715E-02 0.40572025E-01 0.21799336E-01 0.15761905E-02 + 0.66875386E+01 0.23025356E+00 0.11223048E+00 0.00000000E+00 0.58550911E-02 0.33736064E-01 0.18114963E-01 0.13054216E-02 + 0.67163992E+01 0.18824982E+00 0.91291439E-01 0.00000000E+00 0.48008233E-02 0.27736660E-01 0.14872499E-01 0.10692086E-02 + 0.67452597E+01 0.15547228E+00 0.74754004E-01 0.00000000E+00 0.40294693E-02 0.23093376E-01 0.12349402E-01 0.88689155E-03 + 0.67741203E+01 0.13404454E+00 0.63613033E-01 0.00000000E+00 0.35885449E-02 0.20136661E-01 0.10720091E-01 0.77045530E-03 + 0.68029809E+01 0.12469825E+00 0.58191866E-01 0.00000000E+00 0.34908117E-02 0.18991014E-01 0.10047367E-01 0.72400174E-03 + 0.68318414E+01 0.12683118E+00 0.58180845E-01 0.00000000E+00 0.37146319E-02 0.19580394E-01 0.10286117E-01 0.74402615E-03 + 0.68607020E+01 0.13867221E+00 0.62726652E-01 0.00000000E+00 0.42062669E-02 0.21650123E-01 0.11296104E-01 0.82028604E-03 + 0.68895626E+01 0.15752839E+00 0.70557881E-01 0.00000000E+00 0.48844543E-02 0.24801827E-01 0.12861825E-01 0.93714906E-03 + 0.69184231E+01 0.18010589E+00 0.80140916E-01 0.00000000E+00 0.56480163E-02 0.28540397E-01 0.14718673E-01 0.10753978E-02 + 0.69472837E+01 0.20289605E+00 0.89861056E-01 0.00000000E+00 0.63868881E-02 0.32331642E-01 0.16584515E-01 0.12144546E-02 + 0.69761442E+01 0.22259843E+00 0.98216009E-01 0.00000000E+00 0.69958775E-02 0.35666292E-01 0.18194182E-01 0.13348609E-02 + 0.70050048E+01 0.23652425E+00 0.10399694E+00 0.00000000E+00 0.73890901E-02 0.38121737E-01 0.19332153E-01 0.14206727E-02 + 0.70338654E+01 0.24290703E+00 0.10642484E+00 0.00000000E+00 0.75120055E-02 0.39410326E-01 0.19857440E-01 0.14613271E-02 + 0.70627259E+01 0.24105545E+00 0.10521390E+00 0.00000000E+00 0.73482449E-02 0.39404421E-01 0.19715525E-01 0.14525860E-02 + 0.70915865E+01 0.23131900E+00 0.10054974E+00 0.00000000E+00 0.69192709E-02 0.38133801E-01 0.18935183E-01 0.13963741E-02 + 0.71204470E+01 0.21488700E+00 0.92992504E-01 0.00000000E+00 0.62771966E-02 0.35758387E-01 0.17612038E-01 0.12996252E-02 + 0.71493076E+01 0.19348358E+00 0.83333990E-01 0.00000000E+00 0.54927905E-02 0.32525422E-01 0.15884077E-01 0.11725039E-02 + 0.71781682E+01 0.16903989E+00 0.72446330E-01 0.00000000E+00 0.46419013E-02 0.28722759E-01 0.13905639E-01 0.10264804E-02 + 0.72070287E+01 0.14341424E+00 0.61154590E-01 0.00000000E+00 0.37935216E-02 0.24638184E-01 0.11825444E-01 0.87267510E-03 + 0.72358893E+01 0.11820040E+00 0.50151758E-01 0.00000000E+00 0.30017151E-02 0.20530215E-01 0.97716815E-02 0.72071112E-03 + 0.72647499E+01 0.94629555E-01 0.39958261E-01 0.00000000E+00 0.23021453E-02 0.16611014E-01 0.78443781E-02 0.57810933E-03 + 0.72936104E+01 0.73547402E-01 0.30916939E-01 0.00000000E+00 0.17126264E-02 0.13038991E-01 0.61134931E-02 0.45012146E-03 + 0.73224710E+01 0.55438922E-01 0.23209831E-01 0.00000000E+00 0.12363112E-02 0.99178474E-02 0.46205428E-02 0.33984409E-03 + 0.73513315E+01 0.40477527E-01 0.16885119E-01 0.00000000E+00 0.86599288E-03 0.72996830E-02 0.33820447E-02 0.24848319E-03 + 0.73801921E+01 0.28585589E-01 0.11887412E-01 0.00000000E+00 0.58834107E-03 0.51911439E-02 0.23939067E-02 0.17569687E-03 + 0.74090527E+01 0.19499711E-01 0.80880028E-02 0.00000000E+00 0.38736900E-03 0.35621407E-02 0.16363652E-02 0.11997927E-03 + 0.74379132E+01 0.12838255E-01 0.53142166E-02 0.00000000E+00 0.24692182E-03 0.23566950E-02 0.10793325E-02 0.79069653E-04 + 0.74667738E+01 0.81672474E-02 0.33767423E-02 0.00000000E+00 0.15224239E-03 0.15048312E-02 0.68781851E-03 0.50360426E-04 + 0.74956343E+01 0.50600977E-02 0.20937238E-02 0.00000000E+00 0.90811237E-04 0.93411518E-03 0.42698794E-03 0.31272601E-04 + 0.75244949E+01 0.31468312E-02 0.13104031E-02 0.00000000E+00 0.52673100E-04 0.57954310E-03 0.26642773E-03 0.19570115E-04 + 0.75533555E+01 0.21509631E-02 0.91391816E-03 0.00000000E+00 0.30440176E-04 0.39106990E-03 0.18341231E-03 0.13600074E-04 + 0.75822160E+01 0.19150965E-02 0.84388797E-03 0.00000000E+00 0.19131966E-04 0.33878170E-03 0.16522539E-03 0.12465226E-04 + 0.76110766E+01 0.24180114E-02 0.10999140E-02 0.00000000E+00 0.15981054E-04 0.41616800E-03 0.21075438E-03 0.16145278E-04 + 0.76399371E+01 0.37855646E-02 0.17467643E-02 0.00000000E+00 0.20302218E-04 0.64197405E-03 0.33154378E-03 0.25580121E-04 + 0.76687977E+01 0.62942856E-02 0.29164157E-02 0.00000000E+00 0.33468111E-04 0.10605630E-02 0.55219901E-03 0.42704845E-04 + 0.76976583E+01 0.10362265E-01 0.48042078E-02 0.00000000E+00 0.58967626E-04 0.17400016E-02 0.90966134E-03 0.70397913E-04 + 0.77265188E+01 0.16517862E-01 0.76546076E-02 0.00000000E+00 0.10243545E-03 0.27663950E-02 0.14505198E-02 0.11227695E-03 + 0.77553794E+01 0.25335884E-01 0.11731803E-01 0.00000000E+00 0.17145935E-03 0.42328609E-02 0.22254491E-02 0.17227120E-03 + 0.77842400E+01 0.37335058E-01 0.17272380E-01 0.00000000E+00 0.27492641E-03 0.62222565E-02 0.32802280E-02 0.25392825E-03 + 0.78131005E+01 0.52840860E-01 0.24422114E-01 0.00000000E+00 0.42170657E-03 0.87844921E-02 0.46436920E-02 0.35948265E-03 + 0.78419611E+01 0.71832351E-01 0.33165643E-01 0.00000000E+00 0.61861919E-03 0.11911667E-01 0.63142544E-02 0.48881301E-03 + 0.78708216E+01 0.93807402E-01 0.43264942E-01 0.00000000E+00 0.86790288E-03 0.15516785E-01 0.82480199E-02 0.63852187E-03 + 0.78996822E+01 0.11771021E+00 0.54226755E-01 0.00000000E+00 0.11647304E-02 0.19423203E-01 0.10352355E-01 0.80143764E-03 + 0.79285428E+01 0.14196280E+00 0.65317970E-01 0.00000000E+00 0.14955636E-02 0.23371428E-01 0.12488599E-01 0.96682404E-03 + 0.79574033E+01 0.16462410E+00 0.75639463E-01 0.00000000E+00 0.18381823E-02 0.27046670E-01 0.14486005E-01 0.11214589E-02 + 0.79862639E+01 0.18366736E+00 0.84253937E-01 0.00000000E+00 0.21639252E-02 0.30125135E-01 0.16166127E-01 0.12515219E-02 + 0.80151244E+01 0.19732790E+00 0.90345594E-01 0.00000000E+00 0.24420612E-02 0.32330697E-01 0.17373432E-01 0.13449647E-02 + 0.80439850E+01 0.20444132E+00 0.93375214E-01 0.00000000E+00 0.26454538E-02 0.33488663E-01 0.18005114E-01 0.13938197E-02 + 0.80728456E+01 0.20468079E+00 0.93189285E-01 0.00000000E+00 0.27560628E-02 0.33561806E-01 0.18032058E-01 0.13958246E-02 + 0.81017061E+01 0.19862060E+00 0.90050146E-01 0.00000000E+00 0.27686570E-02 0.32657214E-01 0.17504495E-01 0.13548618E-02 + 0.81305667E+01 0.18759750E+00 0.84574533E-01 0.00000000E+00 0.26915308E-02 0.31000088E-01 0.16539846E-01 0.12800196E-02 + 0.81594272E+01 0.17340105E+00 0.77594392E-01 0.00000000E+00 0.25439320E-02 0.28880449E-01 0.15295466E-01 0.11834839E-02 + 0.81882878E+01 0.15787660E+00 0.69977358E-01 0.00000000E+00 0.23509785E-02 0.26587151E-01 0.13933662E-01 0.10778311E-02 + 0.82171484E+01 0.14255135E+00 0.62456180E-01 0.00000000E+00 0.21376604E-02 0.24347719E-01 0.12588728E-01 0.97347544E-03 + 0.82460089E+01 0.12838406E+00 0.55511977E-01 0.00000000E+00 0.19237450E-02 0.22290461E-01 0.11344875E-01 0.87695883E-03 + 0.82748695E+01 0.11569600E+00 0.49337290E-01 0.00000000E+00 0.17209683E-02 0.20437760E-01 0.10230150E-01 0.79047656E-03 + 0.83037301E+01 0.10428043E+00 0.43878508E-01 0.00000000E+00 0.15329970E-02 0.18729228E-01 0.92261125E-02 0.71262250E-03 + 0.83325906E+01 0.93633359E-01 0.38933283E-01 0.00000000E+00 0.13576737E-02 0.17064182E-01 0.82882200E-02 0.63996306E-03 + 0.83614512E+01 0.83218049E-01 0.34265212E-01 0.00000000E+00 0.11903828E-02 0.15348015E-01 0.73691784E-02 0.56884213E-03 + 0.83903117E+01 0.72678270E-01 0.29698913E-01 0.00000000E+00 0.10272214E-02 0.13527860E-01 0.64377597E-02 0.49683691E-03 + 0.84191723E+01 0.61946023E-01 0.25171497E-01 0.00000000E+00 0.86698926E-03 0.11608499E-01 0.54882818E-02 0.42349314E-03 + 0.84480329E+01 0.51232970E-01 0.20734936E-01 0.00000000E+00 0.71163227E-03 0.96473116E-02 0.45398071E-02 0.35026604E-03 + 0.84768934E+01 0.40933861E-01 0.16520464E-01 0.00000000E+00 0.56537937E-03 0.77338956E-02 0.36275633E-02 0.27986026E-03 + 0.85057540E+01 0.31491774E-01 0.12685442E-01 0.00000000E+00 0.43319612E-03 0.59636641E-02 0.27909970E-02 0.21530892E-03 + 0.85346145E+01 0.23275047E-01 0.93634594E-02 0.00000000E+00 0.31924522E-03 0.44145411E-02 0.20628746E-02 0.15913273E-03 + 0.85634751E+01 0.16499476E-01 0.66318962E-02 0.00000000E+00 0.22585449E-03 0.31327284E-02 0.14623985E-02 0.11280845E-03 + 0.85923357E+01 0.11206350E-01 0.45017227E-02 0.00000000E+00 0.15318561E-03 0.21292359E-02 0.99327289E-03 0.76619140E-04 + 0.86211962E+01 0.72870985E-02 0.29261759E-02 0.00000000E+00 0.99516175E-04 0.13852229E-02 0.64589940E-03 0.49822872E-04 + 0.86500568E+01 0.45345076E-02 0.18203862E-02 0.00000000E+00 0.61884903E-04 0.86224856E-03 0.40192418E-03 0.31003090E-04 + 0.86789173E+01 0.26993067E-02 0.10834549E-02 0.00000000E+00 0.36822031E-04 0.51338927E-03 0.23925902E-03 0.18455585E-04 + 0.87077779E+01 0.15369189E-02 0.61682201E-03 0.00000000E+00 0.20957495E-04 0.29235480E-03 0.13622796E-03 0.10508207E-04 + 0.87366385E+01 0.83712875E-03 0.33594506E-03 0.00000000E+00 0.11407666E-04 0.15926187E-03 0.74198576E-04 0.57237370E-05 + 0.87654990E+01 0.43682680E-03 0.17529250E-03 0.00000000E+00 0.59377863E-05 0.83130390E-04 0.38711891E-04 0.29870834E-05 + 0.87943596E+01 0.22016279E-03 0.88346345E-04 0.00000000E+00 0.29551913E-05 0.41951763E-04 0.19494853E-04 0.15064165E-05 + 0.88232202E+01 0.11165392E-03 0.44805726E-04 0.00000000E+00 0.14062260E-05 0.21405068E-04 0.98465707E-05 0.76623336E-06 + 0.88520807E+01 0.67339218E-04 0.27027449E-04 0.00000000E+00 0.63956296E-06 0.13201052E-04 0.58480380E-05 0.46723235E-06 + 0.88809413E+01 0.67339218E-04 0.27037705E-04 0.00000000E+00 0.27820827E-06 0.13705317E-04 0.56911365E-05 0.47609474E-06 + 0.89098018E+01 0.11161979E-03 0.44826822E-04 0.00000000E+00 0.11569524E-06 0.23199667E-04 0.92834860E-05 0.79763507E-06 + 0.89386624E+01 0.22005528E-03 0.88379989E-04 0.00000000E+00 0.45995964E-07 0.45991600E-04 0.18223066E-04 0.15769811E-05 + 0.89675230E+01 0.43650302E-03 0.17531319E-03 0.00000000E+00 0.17481661E-07 0.91332152E-04 0.36115362E-04 0.31299184E-05 + 0.89963835E+01 0.83617957E-03 0.33583650E-03 0.00000000E+00 0.63519108E-08 0.17499675E-03 0.69171996E-04 0.59964404E-05 + 0.90252441E+01 0.15342998E-02 0.61622422E-03 0.00000000E+00 0.22064030E-08 0.32111345E-03 0.12691909E-03 0.11003057E-04 + 0.90541046E+01 0.26923951E-02 0.10813527E-02 0.00000000E+00 0.73269634E-09 0.56349548E-03 0.22271674E-03 0.19308282E-04 + 0.90829652E+01 0.45170639E-02 0.18141985E-02 0.00000000E+00 0.23260656E-09 0.94538456E-03 0.37365413E-03 0.32393763E-04 + 0.91118258E+01 0.72449901E-02 0.29098216E-02 0.00000000E+00 0.86686229E-30 0.15163178E-02 0.59930959E-03 0.51956878E-04 + 0.91406863E+01 0.11109122E-01 0.44617817E-02 0.00000000E+00 0.13292053E-29 0.23250493E-02 0.91895274E-03 0.79668198E-04 + 0.91695469E+01 0.16284725E-01 0.65404708E-02 0.00000000E+00 0.19484656E-29 0.34082611E-02 0.13470815E-02 0.11678463E-03 + 0.91984074E+01 0.22821273E-01 0.91657591E-02 0.00000000E+00 0.27305629E-29 0.47763076E-02 0.18877883E-02 0.16366097E-03 + 0.92272680E+01 0.30574407E-01 0.12279668E-01 0.00000000E+00 0.36582245E-29 0.63989758E-02 0.25291319E-02 0.21926196E-03 + 0.92561286E+01 0.39159303E-01 0.15727639E-01 0.00000000E+00 0.46854065E-29 0.81957251E-02 0.32392793E-02 0.28082787E-03 + 0.92849891E+01 0.47948013E-01 0.19257468E-01 0.00000000E+00 0.57369747E-29 0.10035131E-01 0.39662862E-02 0.34385541E-03 + 0.93138497E+01 0.56126120E-01 0.22542060E-01 0.00000000E+00 0.67154843E-29 0.11746742E-01 0.46427837E-02 0.40250406E-03 + 0.93427103E+01 0.62808463E-01 0.25225904E-01 0.00000000E+00 0.75150259E-29 0.13145303E-01 0.51955508E-02 0.45042596E-03 + 0.93715708E+01 0.67193931E-01 0.26987250E-01 0.00000000E+00 0.80397467E-29 0.14063146E-01 0.55583192E-02 0.48187600E-03 + 0.94004314E+01 0.68722774E-01 0.27601282E-01 0.00000000E+00 0.82226726E-29 0.14383120E-01 0.56847859E-02 0.49283998E-03 + 0.94292919E+01 0.67193931E-01 0.26987250E-01 0.00000000E+00 0.80397467E-29 0.14063146E-01 0.55583192E-02 0.48187600E-03 + 0.94581525E+01 0.62808463E-01 0.25225904E-01 0.00000000E+00 0.75150259E-29 0.13145303E-01 0.51955508E-02 0.45042596E-03 + 0.94870131E+01 0.56126120E-01 0.22542060E-01 0.00000000E+00 0.67154843E-29 0.11746742E-01 0.46427837E-02 0.40250406E-03 + 0.95158736E+01 0.47948013E-01 0.19257468E-01 0.00000000E+00 0.57369747E-29 0.10035131E-01 0.39662862E-02 0.34385541E-03 + 0.95447342E+01 0.39159303E-01 0.15727639E-01 0.00000000E+00 0.46854065E-29 0.81957251E-02 0.32392793E-02 0.28082787E-03 + 0.95735947E+01 0.30574407E-01 0.12279668E-01 0.00000000E+00 0.36582245E-29 0.63989758E-02 0.25291319E-02 0.21926196E-03 + 0.96024553E+01 0.22821273E-01 0.91657591E-02 0.00000000E+00 0.27305629E-29 0.47763076E-02 0.18877883E-02 0.16366097E-03 + 0.96313159E+01 0.16284725E-01 0.65404708E-02 0.00000000E+00 0.19484656E-29 0.34082611E-02 0.13470815E-02 0.11678463E-03 + 0.96601764E+01 0.11109122E-01 0.44617817E-02 0.00000000E+00 0.13292053E-29 0.23250493E-02 0.91895274E-03 0.79668198E-04 + 0.96890370E+01 0.72449901E-02 0.29098216E-02 0.00000000E+00 0.86686229E-30 0.15163178E-02 0.59930959E-03 0.51956878E-04 + 0.97178975E+01 0.45170468E-02 0.18141917E-02 0.00000000E+00 0.54046417E-30 0.94538131E-03 0.37365261E-03 0.32393647E-04 + 0.97467581E+01 0.26923414E-02 0.10813311E-02 0.00000000E+00 0.32213836E-30 0.56348525E-03 0.22271197E-03 0.19307915E-04 + 0.97756187E+01 0.15341379E-02 0.61615926E-03 0.00000000E+00 0.18355944E-30 0.32108264E-03 0.12690474E-03 0.11001950E-04 + 0.98044792E+01 0.83571352E-03 0.33564950E-03 0.00000000E+00 0.99993033E-31 0.17490807E-03 0.69130685E-04 0.59932539E-05 + 0.98333398E+01 0.43522035E-03 0.17479853E-03 0.00000000E+00 0.52074068E-31 0.91088094E-04 0.36001668E-04 0.31211486E-05 + 0.98622004E+01 0.21668043E-03 0.87025849E-04 0.00000000E+00 0.25925791E-31 0.45349460E-04 0.17923926E-04 0.15539067E-05 + 0.98910609E+01 0.10313093E-03 0.41420708E-04 0.00000000E+00 0.12339605E-31 0.21584469E-04 0.85310479E-05 0.73959539E-06 + 0.99199215E+01 0.46926367E-04 0.18847142E-04 0.00000000E+00 0.56147349E-32 0.98213086E-05 0.38817751E-05 0.33652876E-06 + 0.99487820E+01 0.20412851E-04 0.81984593E-05 0.00000000E+00 0.24423955E-32 0.42722444E-05 0.16885624E-05 0.14638916E-06 + 0.99776426E+01 0.84888556E-05 0.34093981E-05 0.00000000E+00 0.10156907E-32 0.17766487E-05 0.70220284E-06 0.60877161E-07 + 0.10006503E+02 0.33748413E-05 0.13554451E-05 0.00000000E+00 0.40379941E-33 0.70632696E-06 0.27916875E-06 0.24202410E-07 + 0.10035364E+02 0.12826741E-05 0.51516327E-06 0.00000000E+00 0.15347182E-33 0.26845330E-06 0.10610351E-06 0.91985965E-08 + 0.10064224E+02 0.46605591E-06 0.18718308E-06 0.00000000E+00 0.55763540E-34 0.97541728E-07 0.38552403E-07 0.33422834E-08 + 0.10093085E+02 0.16188942E-06 0.65020011E-07 0.00000000E+00 0.19370052E-34 0.33882145E-07 0.13391583E-07 0.11609773E-08 + 0.10121945E+02 0.53759801E-07 0.21591670E-07 0.00000000E+00 0.64323545E-35 0.11251491E-07 0.44470406E-08 0.38553419E-09 + 0.10150806E+02 0.17066937E-07 0.68546322E-08 0.00000000E+00 0.20420572E-35 0.35719717E-08 0.14117865E-08 0.12239420E-09 + 0.10179667E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10208527E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10237388E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10266248E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10295109E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10323969E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10352830E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10381690E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10410551E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10439412E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10468272E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10497133E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10525993E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10554854E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10583714E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10612575E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10641436E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10670296E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10699157E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10728017E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10756878E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10785738E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10814599E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10843459E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10872320E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10901181E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10930041E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10958902E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.10987762E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11016623E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11045483E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11074344E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11103204E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11132065E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11160926E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11189786E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11218647E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11247507E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11276368E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11305228E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11334089E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11362950E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11391810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11420671E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11449531E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11478392E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11507252E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11536113E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11564973E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11593834E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11622695E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11651555E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11680416E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11709276E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11738137E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11766997E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11795858E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11824719E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11853579E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11882440E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11911300E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11940161E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11969021E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.11997882E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12026742E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12055603E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12084464E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12113324E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12142185E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12171045E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12199906E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12228766E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12257627E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12286487E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12315348E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12344209E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12373069E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12401930E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12430790E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12459651E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12488511E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12517372E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12546233E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12575093E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12603954E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12632814E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12661675E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12690535E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12719396E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12748256E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12777117E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12805978E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12834838E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12863699E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12892559E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12921420E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12950280E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.12979141E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13008002E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13036862E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13065723E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13094583E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13123444E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13152304E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13181165E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13210025E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13238886E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13267747E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13296607E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13325468E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13354328E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13383189E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13412049E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13440910E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13469771E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13498631E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13527492E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13556352E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13585213E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13614073E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13642934E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13671794E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13700655E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13729516E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13758376E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13787237E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13816097E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13844958E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13873818E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13902679E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13931539E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13960400E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.13989261E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14018121E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14046982E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14075842E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14104703E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14133563E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14162424E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14191285E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14220145E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14249006E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14277866E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14306727E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14335587E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14364448E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14393308E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14422169E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14451030E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14479890E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14508751E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14537611E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14566472E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14595332E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14624193E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14653054E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14681914E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14710775E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14739635E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14768496E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14797356E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14826217E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14855077E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14883938E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14912799E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14941659E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14970520E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.14999380E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15028241E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15057101E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15085962E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15114822E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15143683E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15172544E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15201404E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15230265E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15259125E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15287986E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15316846E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15345707E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15374568E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15403428E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15432289E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15461149E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15490010E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15518870E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15547731E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15576591E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15605452E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15634313E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15663173E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15692034E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15720894E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15749755E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15778615E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15807476E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15836337E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15865197E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15894058E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15922918E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15951779E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.15980639E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16009500E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16038360E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16067221E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16096082E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16124942E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16153803E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16182663E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16211524E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16240384E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16269245E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16298105E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16326966E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16355827E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16384687E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16413548E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16442408E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16471269E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16500129E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16528990E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16557851E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16586711E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16615572E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16644432E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16673293E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16702153E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16731014E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16759874E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16788735E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16817596E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16846456E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16875317E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16904177E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16933038E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16961898E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.16990759E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17019620E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17048480E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17077341E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17106201E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17135062E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17163922E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17192783E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17221643E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17250504E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17279365E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17308225E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17337086E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17365946E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17394807E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17423667E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17452528E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17481389E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17510249E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17539110E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17567970E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17596831E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17625691E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17654552E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17683412E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17712273E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17741134E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17769994E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17798855E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17827715E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17856576E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17885436E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17914297E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17943157E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.17972018E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18000879E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18029739E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18058600E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18087460E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18116321E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18145181E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18174042E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18202903E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18231763E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18260624E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18289484E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18318345E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18347205E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18376066E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18404926E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18433787E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18462648E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18491508E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18520369E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18549229E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18578090E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18606950E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18635811E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18664672E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18693532E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18722393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18751253E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18780114E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18808974E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18837835E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18866695E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18895556E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18924417E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.18953277E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/banddos.hdf b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/banddos.hdf new file mode 100644 index 000000000..a014b1b4b Binary files /dev/null and b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/banddos.hdf differ diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/inp.xml b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/inp.xml new file mode 100644 index 000000000..427f60726 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/inp.xml @@ -0,0 +1,620 @@ + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/juDFT_times.json b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/juDFT_times.json new file mode 100644 index 000000000..0182bdf03 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/juDFT_times.json @@ -0,0 +1,532 @@ +{ + "timername" : "Total Run", + "totaltime" : 2.32178, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 9.1650E-02, + "mintime" : 9.1650E-02, + "maxtime" : 9.1650E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 1.6241E-03, + "mintime" : 1.6241E-03, + "maxtime" : 1.6241E-03, + "ncalls" : 1 + }, + { + "timername" : "stepf", + "totaltime" : 3.5732E-04, + "mintime" : 3.5732E-04, + "maxtime" : 3.5732E-04, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 4.1358E-03, + "mintime" : 4.1358E-03, + "maxtime" : 4.1358E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 4.1341E-03, + "mintime" : 4.1341E-03, + "maxtime" : 4.1341E-03, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 1.3674E-03, + "mintime" : 1.3674E-03, + "maxtime" : 1.3674E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "cdntot", + "totaltime" : 1.3504E-03, + "mintime" : 1.3504E-03, + "maxtime" : 1.3504E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 2.7108E-04, + "mintime" : 2.7108E-04, + "maxtime" : 2.7108E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 2.22543, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 0.42853, + "mintime" : 0.42853, + "maxtime" : 0.42853, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 3.2940E-02, + "mintime" : 3.2940E-02, + "maxtime" : 3.2940E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 2.6337E-02, + "mintime" : 2.6337E-02, + "maxtime" : 2.6337E-02, + "ncalls" : 1 + }, + { + "timername" : "loop", + "totaltime" : 6.5952E-03, + "mintime" : 6.5952E-03, + "maxtime" : 6.5952E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 2.9309E-06, + "mintime" : 2.9309E-06, + "maxtime" : 2.9309E-06, + "ncalls" : 1 + }, + { + "timername" : "MT-spheres", + "totaltime" : 6.6472E-03, + "mintime" : 6.6472E-03, + "maxtime" : 6.6472E-03, + "ncalls" : 1 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.12092, + "mintime" : 0.12092, + "maxtime" : 0.12092, + "ncalls" : 1 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.15642, + "mintime" : 0.15642, + "maxtime" : 0.15642, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 2.1777E-04, + "mintime" : 2.1777E-04, + "maxtime" : 2.1777E-04, + "ncalls" : 1 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 6.6896E-02, + "mintime" : 6.6896E-02, + "maxtime" : 6.6896E-02, + "ncalls" : 1 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 3.8976E-07, + "mintime" : 3.8976E-07, + "maxtime" : 3.8976E-07, + "ncalls" : 1 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 7.9215E-02, + "mintime" : 3.0408E-03, + "maxtime" : 7.6174E-02, + "ncalls" : 2 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 5.0990E-07, + "mintime" : 5.0990E-07, + "maxtime" : 5.0990E-07, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 0.11144, + "mintime" : 0.11144, + "maxtime" : 0.11144, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.9923E-04, + "mintime" : 6.9923E-04, + "maxtime" : 6.9923E-04, + "ncalls" : 1 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 1.8416E-02, + "mintime" : 1.8416E-02, + "maxtime" : 1.8416E-02, + "ncalls" : 1 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 2.7858E-03, + "mintime" : 6.7937E-04, + "maxtime" : 7.1891E-04, + "ncalls" : 4 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.7299E-06, + "mintime" : 1.7299E-06, + "maxtime" : 1.7299E-06, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 1.29502, + "mintime" : 1.29502, + "maxtime" : 1.29502, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 1.29502, + "mintime" : 1.29502, + "maxtime" : 1.29502, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 4.6229E-02, + "mintime" : 4.6229E-02, + "maxtime" : 4.6229E-02, + "ncalls" : 1 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.1766E-03, + "mintime" : 1.1766E-03, + "maxtime" : 1.1766E-03, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 1.0181E-02, + "mintime" : 1.4480E-04, + "maxtime" : 2.0789E-04, + "ncalls" : 60 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 0.69503, + "mintime" : 6.1996E-03, + "maxtime" : 4.0914E-02, + "ncalls" : 60, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 2.5554E-03, + "mintime" : 1.4611E-05, + "maxtime" : 5.6312E-05, + "ncalls" : 60 + }, + { + "timername" : "Interstitial part", + "totaltime" : 3.9531E-02, + "mintime" : 1.7427E-04, + "maxtime" : 2.7573E-02, + "ncalls" : 60 + }, + { + "timername" : "MT part", + "totaltime" : 0.64926, + "mintime" : 5.9513E-03, + "maxtime" : 4.0602E-02, + "ncalls" : 60, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 2.2273E-03, + "mintime" : 2.7111E-05, + "maxtime" : 6.7082E-05, + "ncalls" : 60 + }, + { + "timername" : "spherical setup", + "totaltime" : 0.18002, + "mintime" : 1.1337E-03, + "maxtime" : 3.1310E-02, + "ncalls" : 60 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 0.46605, + "mintime" : 4.4748E-03, + "maxtime" : 3.4892E-02, + "ncalls" : 60 + }, + { + "timername" : "LO setup", + "totaltime" : 1.6359E-05, + "mintime" : 2.0955E-07, + "maxtime" : 8.5030E-07, + "ncalls" : 60 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 2.6579E-03, + "mintime" : 2.9661E-05, + "maxtime" : 6.8412E-05, + "ncalls" : 60, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.6831E-03, + "mintime" : 1.4971E-05, + "maxtime" : 3.9291E-05, + "ncalls" : 60 + }, + { + "timername" : "t_mat_free", + "totaltime" : 3.1961E-05, + "mintime" : 2.1001E-07, + "maxtime" : 9.0012E-07, + "ncalls" : 120 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 0.54174, + "mintime" : 6.1264E-03, + "maxtime" : 3.4048E-02, + "ncalls" : 60, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 8.0941E-05, + "mintime" : 6.7987E-07, + "maxtime" : 5.0999E-06, + "ncalls" : 60 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 3.5434E-05, + "mintime" : 1.4994E-07, + "maxtime" : 8.4983E-07, + "ncalls" : 180 + }, + { + "timername" : "EV output", + "totaltime" : 2.5487E-04, + "mintime" : 2.8401E-06, + "maxtime" : 9.7700E-06, + "ncalls" : 60, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 2.2747E-04, + "mintime" : 2.4703E-06, + "maxtime" : 9.1800E-06, + "ncalls" : 60 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 5.5442E-04, + "mintime" : 5.5442E-04, + "maxtime" : 5.5442E-04, + "ncalls" : 1 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 0.50203, + "mintime" : 1.0000E+99, + "maxtime" : 0.0000E+00, + "ncalls" : 0, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 0.48441, + "mintime" : 0.48441, + "maxtime" : 0.48441, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 6.1928E-04, + "mintime" : 6.1928E-04, + "maxtime" : 6.1928E-04, + "ncalls" : 1 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 1.0152E-02, + "mintime" : 1.3851E-04, + "maxtime" : 2.7653E-04, + "ncalls" : 60 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 1.8863E-04, + "mintime" : 1.2401E-06, + "maxtime" : 4.2100E-06, + "ncalls" : 60 + }, + { + "timername" : "IO (read)", + "totaltime" : 8.7150E-05, + "mintime" : 1.0799E-06, + "maxtime" : 2.8801E-06, + "ncalls" : 60 + }, + { + "timername" : "abcof", + "totaltime" : 6.7824E-02, + "mintime" : 5.3655E-04, + "maxtime" : 3.0442E-02, + "ncalls" : 60, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 4.7045E-03, + "mintime" : 2.7911E-05, + "maxtime" : 6.9382E-05, + "ncalls" : 120 + }, + { + "timername" : "fill work array", + "totaltime" : 2.9140E-04, + "mintime" : 3.6401E-06, + "maxtime" : 8.4396E-06, + "ncalls" : 60 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 9.3689E-03, + "mintime" : 1.0710E-04, + "maxtime" : 2.2050E-04, + "ncalls" : 60 + }, + { + "timername" : "gemm", + "totaltime" : 5.2409E-02, + "mintime" : 3.3710E-04, + "maxtime" : 3.0197E-02, + "ncalls" : 60 + }, + { + "timername" : "local orbitals", + "totaltime" : 1.3868E-05, + "mintime" : 1.9977E-07, + "maxtime" : 5.6019E-07, + "ncalls" : 60 + }, + { + "timername" : "invsym atoms", + "totaltime" : 4.3129E-04, + "mintime" : 5.4510E-06, + "maxtime" : 9.6508E-06, + "ncalls" : 60 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 2.7105E-04, + "mintime" : 4.3302E-06, + "maxtime" : 6.1900E-06, + "ncalls" : 60 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 2.0904E-04, + "mintime" : 3.3798E-06, + "maxtime" : 4.4508E-06, + "ncalls" : 60 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 7.5804E-03, + "mintime" : 1.0636E-04, + "maxtime" : 2.0538E-04, + "ncalls" : 60 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 3.4602E-05, + "mintime" : 4.0978E-07, + "maxtime" : 2.4498E-06, + "ncalls" : 60 + }, + { + "timername" : "pwden", + "totaltime" : 0.39407, + "mintime" : 1.4472E-03, + "maxtime" : 0.12320, + "ncalls" : 60 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.6935E-03, + "mintime" : 1.6935E-03, + "maxtime" : 1.6935E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "cdngen: dos", + "totaltime" : 1.3369E-02, + "mintime" : 1.3369E-02, + "maxtime" : 1.3369E-02, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 2.9362E-03, + "mintime" : 2.9362E-03, + "maxtime" : 2.9362E-03, + "ncalls" : 1 + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/out.error b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/out.error new file mode 100644 index 000000000..808d85a22 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/out.error @@ -0,0 +1,9 @@ +I/O warning : failed to load external entity "relax.xml" +STOP OK + + ***************************************** + Run finished successfully + Stop message: + Charge density postprocessing done. + ***************************************** +Rank:0 used 0.149 0.028 GB/ 218684 kB diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/out.xml b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/out.xml new file mode 100644 index 000000000..19bf7a693 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/out.xml @@ -0,0 +1,728 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + alpha Si + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 7.00/16.00 7.00/16.00 7.00/16.00 + 5.00/16.00 7.00/16.00 7.00/16.00 + 3.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 7.00/16.00 7.00/16.00 + 1.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 9.00/16.00 9.00/16.00 + 5.00/16.00 9.00/16.00 9.00/16.00 + 7.00/16.00 7.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 7.00/16.00 + 3.00/16.00 5.00/16.00 7.00/16.00 + 2.00/16.00 6.00/16.00 7.00/16.00 + 2.00/16.00 7.00/16.00 8.00/16.00 + 3.00/16.00 8.00/16.00 10.00/16.00 + 5.00/16.00 7.00/16.00 11.00/16.00 + 5.00/16.00 7.00/16.00 9.00/16.00 + 4.00/16.00 4.00/16.00 7.00/16.00 + 4.00/16.00 6.00/16.00 7.00/16.00 + 4.00/16.00 7.00/16.00 8.00/16.00 + 4.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 8.00/16.00 11.00/16.00 + 3.00/16.00 7.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 7.00/16.00 + 6.00/16.00 7.00/16.00 8.00/16.00 + 6.00/16.00 7.00/16.00 10.00/16.00 + 4.00/16.00 9.00/16.00 10.00/16.00 + 2.00/16.00 8.00/16.00 9.00/16.00 + 7.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 8.00/16.00 9.00/16.00 + 4.00/16.00 8.00/16.00 9.00/16.00 + 6.00/16.00 6.00/16.00 9.00/16.00 + 4.00/16.00 6.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 9.00/16.00 + 5.00/16.00 5.00/16.00 5.00/16.00 + 3.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 5.00/16.00 5.00/16.00 + 1.00/16.00 6.00/16.00 6.00/16.00 + 3.00/16.00 8.00/16.00 8.00/16.00 + 6.00/16.00 6.00/16.00 11.00/16.00 + 3.00/16.00 3.00/16.00 5.00/16.00 + 2.00/16.00 4.00/16.00 5.00/16.00 + 2.00/16.00 5.00/16.00 6.00/16.00 + 3.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 10.00/16.00 + 4.00/16.00 4.00/16.00 5.00/16.00 + 4.00/16.00 5.00/16.00 6.00/16.00 + 4.00/16.00 5.00/16.00 8.00/16.00 + 5.00/16.00 6.00/16.00 10.00/16.00 + 5.00/16.00 6.00/16.00 6.00/16.00 + 5.00/16.00 6.00/16.00 8.00/16.00 + 5.00/16.00 8.00/16.00 8.00/16.00 + 3.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 3.00/16.00 3.00/16.00 + 1.00/16.00 4.00/16.00 4.00/16.00 + 3.00/16.00 6.00/16.00 6.00/16.00 + 2.00/16.00 2.00/16.00 3.00/16.00 + 2.00/16.00 3.00/16.00 4.00/16.00 + 3.00/16.00 4.00/16.00 6.00/16.00 + 3.00/16.00 4.00/16.00 4.00/16.00 + 1.00/16.00 1.00/16.00 1.00/16.00 + 1.00/16.00 2.00/16.00 2.00/16.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552751900429 5.1673552751900429 + 5.1673552751900429 0.0000000000000000 5.1673552751900429 + 5.1673552751900429 5.1673552751900429 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.437500 0.437500 0.437500 + 0.312500 0.437500 0.437500 + 0.187500 0.437500 0.437500 + 0.062500 0.437500 0.437500 + 0.062500 0.500000 0.500000 + 0.187500 0.562500 0.562500 + 0.312500 0.562500 0.562500 + 0.437500 0.437500 0.562500 + 0.312500 0.312500 0.437500 + 0.187500 0.312500 0.437500 + 0.125000 0.375000 0.437500 + 0.125000 0.437500 0.500000 + 0.187500 0.500000 0.625000 + 0.312500 0.437500 0.687500 + 0.312500 0.437500 0.562500 + 0.250000 0.250000 0.437500 + 0.250000 0.375000 0.437500 + 0.250000 0.437500 0.500000 + 0.250000 0.437500 0.625000 + 0.250000 0.500000 0.687500 + 0.187500 0.437500 0.562500 + 0.375000 0.375000 0.437500 + 0.375000 0.437500 0.500000 + 0.375000 0.437500 0.625000 + 0.250000 0.562500 0.625000 + 0.125000 0.500000 0.562500 + 0.437500 0.500000 0.500000 + 0.375000 0.500000 0.562500 + 0.250000 0.500000 0.562500 + 0.375000 0.375000 0.562500 + 0.250000 0.375000 0.562500 + 0.312500 0.312500 0.562500 + 0.312500 0.312500 0.312500 + 0.187500 0.312500 0.312500 + 0.062500 0.312500 0.312500 + 0.062500 0.375000 0.375000 + 0.187500 0.500000 0.500000 + 0.375000 0.375000 0.687500 + 0.187500 0.187500 0.312500 + 0.125000 0.250000 0.312500 + 0.125000 0.312500 0.375000 + 0.187500 0.375000 0.500000 + 0.312500 0.500000 0.625000 + 0.250000 0.250000 0.312500 + 0.250000 0.312500 0.375000 + 0.250000 0.312500 0.500000 + 0.312500 0.375000 0.625000 + 0.312500 0.375000 0.375000 + 0.312500 0.375000 0.500000 + 0.312500 0.500000 0.500000 + 0.187500 0.187500 0.187500 + 0.062500 0.187500 0.187500 + 0.062500 0.250000 0.250000 + 0.187500 0.375000 0.375000 + 0.125000 0.125000 0.187500 + 0.125000 0.187500 0.250000 + 0.187500 0.250000 0.375000 + 0.187500 0.250000 0.250000 + 0.062500 0.062500 0.062500 + 0.062500 0.125000 0.125000 + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/shell.out b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/shell.out new file mode 100644 index 000000000..369042750 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-cc7b042b8cc8086f3e39f46cdccd30ab/shell.out @@ -0,0 +1,44 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 8 x 8 x 8 + Number of k points: 60 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Makedos: 1 + Local 1 7 + Local 2 7 + Local 3 7 + Local 4 7 + Local 5 7 + Local 6 7 + Local 7 7 + Smooth: 1 + WriteDos: 1 + writedos: 1 7 + Local Total + writedos: 2 7 + Local INT + writedos: 3 7 + Local Sym + writedos: 4 7 + Local MT:1s + writedos: 5 7 + Local MT:1p + writedos: 6 7 + Local MT:1d + writedos: 7 7 + Local MT:1f +Local.1 Total INT Sym MT:1s MT:1p MT:1d MT:1f + done:Local.1 + + Note: DOS data (together with different weights) is also stored in the banddos.hdf file. + A convenient way of extracting and plotting the data from that file is by making use of the + masci-tools (https://pypi.org/project/masci-tools/). + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/inp.xml b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/inp.xml new file mode 100644 index 000000000..8ce41f694 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/inp.xml @@ -0,0 +1,670 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1814078170000002 5.1814078170000002 + 5.1814078170000002 0.0000000000000000 5.1814078170000002 + 5.1814078170000002 5.1814078170000002 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/juDFT_times.json b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/juDFT_times.json new file mode 100644 index 000000000..60628414b --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/juDFT_times.json @@ -0,0 +1,674 @@ +{ + "timername" : "Total Run", + "totaltime" : 49.60256, + "subtimers": [ + { + "timername" : "Initialization", + "totaltime" : 0.20384, + "mintime" : 0.20384, + "maxtime" : 0.20384, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "strgn", + "totaltime" : 7.6378E-03, + "mintime" : 7.6378E-03, + "maxtime" : 7.6378E-03, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "writeStars", + "totaltime" : 1.0169E-03, + "mintime" : 1.0169E-03, + "maxtime" : 1.0169E-03, + "ncalls" : 1 + } + ] + }, + { + "timername" : "stepf", + "totaltime" : 4.4787E-03, + "mintime" : 4.4787E-03, + "maxtime" : 4.4787E-03, + "ncalls" : 1 + }, + { + "timername" : "init_kpts", + "totaltime" : 7.4892E-02, + "mintime" : 7.4892E-02, + "maxtime" : 7.4892E-02, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "gen_bz", + "totaltime" : 7.4890E-02, + "mintime" : 7.4890E-02, + "maxtime" : 7.4890E-02, + "ncalls" : 1 + } + ] + } + ] + }, + { + "timername" : "generation of start-density", + "totaltime" : 0.11550, + "mintime" : 0.11550, + "maxtime" : 0.11550, + "ncalls" : 1, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 7.2954E-03, + "mintime" : 7.2954E-03, + "maxtime" : 7.2954E-03, + "ncalls" : 1 + }, + { + "timername" : "cdntot", + "totaltime" : 2.7558E-04, + "mintime" : 2.7558E-04, + "maxtime" : 2.7558E-04, + "ncalls" : 1 + } + ] + }, + { + "timername" : "Qfix", + "totaltime" : 5.4017E-07, + "mintime" : 5.4017E-07, + "maxtime" : 5.4017E-07, + "ncalls" : 1 + }, + { + "timername" : "Open file/memory for IO of eig", + "totaltime" : 3.1854E-04, + "mintime" : 3.1854E-04, + "maxtime" : 3.1854E-04, + "ncalls" : 1 + }, + { + "timername" : "Iteration", + "totaltime" : 49.27966, + "mintime" : 4.38166, + "maxtime" : 5.20966, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "generation of potential", + "totaltime" : 4.94896, + "mintime" : 0.38651, + "maxtime" : 0.88784, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "psqpw", + "totaltime" : 0.55947, + "mintime" : 2.0741E-02, + "maxtime" : 8.6483E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "mpmom", + "totaltime" : 0.44362, + "mintime" : 1.6247E-02, + "maxtime" : 8.0548E-02, + "ncalls" : 11 + }, + { + "timername" : "loop", + "totaltime" : 0.11576, + "mintime" : 4.4447E-03, + "maxtime" : 6.2886E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "interstitial", + "totaltime" : 3.0911E-05, + "mintime" : 2.3702E-06, + "maxtime" : 5.5400E-06, + "ncalls" : 11 + }, + { + "timername" : "MT-spheres", + "totaltime" : 0.11628, + "mintime" : 4.6473E-03, + "maxtime" : 6.5821E-02, + "ncalls" : 11 + }, + { + "timername" : "den-pot integrals", + "totaltime" : 0.37093, + "mintime" : 1.3383E-03, + "maxtime" : 0.29575, + "ncalls" : 11 + }, + { + "timername" : "Vxc in interstitial", + "totaltime" : 0.70733, + "mintime" : 1.6492E-02, + "maxtime" : 0.28788, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_pw_grid", + "totaltime" : 3.4609E-03, + "mintime" : 2.7879E-04, + "maxtime" : 6.4553E-04, + "ncalls" : 11 + }, + { + "timername" : "pw_to_grid", + "totaltime" : 0.24436, + "mintime" : 2.9301E-03, + "maxtime" : 0.10175, + "ncalls" : 11 + }, + { + "timername" : "apply_cutoffs", + "totaltime" : 2.3809E-06, + "mintime" : 1.7975E-07, + "maxtime" : 3.7998E-07, + "ncalls" : 11 + }, + { + "timername" : "pw_from_grid", + "totaltime" : 0.18303, + "mintime" : 1.5137E-03, + "maxtime" : 0.12125, + "ncalls" : 22 + }, + { + "timername" : "finish_pw_grid", + "totaltime" : 4.3600E-06, + "mintime" : 2.8964E-07, + "maxtime" : 7.7998E-07, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Vxc in MT", + "totaltime" : 3.19295, + "mintime" : 0.23873, + "maxtime" : 0.31375, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init_mt_grid", + "totaltime" : 6.6085E-02, + "mintime" : 6.7318E-04, + "maxtime" : 5.8685E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_to_grid", + "totaltime" : 0.62038, + "mintime" : 2.5727E-02, + "maxtime" : 8.4183E-02, + "ncalls" : 11 + }, + { + "timername" : "mt_from_grid", + "totaltime" : 0.10385, + "mintime" : 9.2349E-04, + "maxtime" : 5.8830E-02, + "ncalls" : 44 + }, + { + "timername" : "finish_mt_grid", + "totaltime" : 1.6082E-05, + "mintime" : 8.0978E-07, + "maxtime" : 2.0503E-06, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "gen. of hamil. and diag. (tota", + "totaltime" : 37.72015, + "mintime" : 3.38656, + "maxtime" : 3.49501, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "eigen", + "totaltime" : 37.72014, + "mintime" : 3.38656, + "maxtime" : 3.49501, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Updating energy parameters", + "totaltime" : 1.52654, + "mintime" : 0.11643, + "maxtime" : 0.18279, + "ncalls" : 11 + }, + { + "timername" : "tlmplm", + "totaltime" : 1.6781E-02, + "mintime" : 1.4601E-03, + "maxtime" : 1.5975E-03, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.55605, + "mintime" : 9.7783E-05, + "maxtime" : 5.8129E-02, + "ncalls" : 1210 + }, + { + "timername" : "Setup of H&S matrices", + "totaltime" : 18.84422, + "mintime" : 4.9980E-03, + "maxtime" : 6.7974E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 0.10522, + "mintime" : 1.4861E-05, + "maxtime" : 5.8025E-02, + "ncalls" : 1210 + }, + { + "timername" : "Interstitial part", + "totaltime" : 1.25159, + "mintime" : 1.4227E-04, + "maxtime" : 6.0702E-02, + "ncalls" : 1210 + }, + { + "timername" : "MT part", + "totaltime" : 17.43545, + "mintime" : 4.7870E-03, + "maxtime" : 6.7726E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.15429, + "mintime" : 2.4251E-05, + "maxtime" : 5.7952E-02, + "ncalls" : 1210 + }, + { + "timername" : "spherical setup", + "totaltime" : 3.91774, + "mintime" : 7.5881E-04, + "maxtime" : 6.2946E-02, + "ncalls" : 1210 + }, + { + "timername" : "non-spherical setup", + "totaltime" : 13.23960, + "mintime" : 3.9527E-03, + "maxtime" : 6.6210E-02, + "ncalls" : 1210 + }, + { + "timername" : "LO setup", + "totaltime" : 2.2057E-04, + "mintime" : 1.2014E-07, + "maxtime" : 9.5973E-07, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "Matrix redistribution", + "totaltime" : 3.4562E-02, + "mintime" : 2.2481E-05, + "maxtime" : 6.8662E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 1.7514E-02, + "mintime" : 1.0360E-05, + "maxtime" : 5.2521E-05, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_free", + "totaltime" : 5.8254E-04, + "mintime" : 1.1967E-07, + "maxtime" : 7.1013E-07, + "ncalls" : 2420 + } + ] + } + ] + }, + { + "timername" : "Diagonalization", + "totaltime" : 16.76034, + "mintime" : 5.1250E-03, + "maxtime" : 7.4590E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "t_mat_alloc", + "totaltime" : 5.4388E-03, + "mintime" : 6.2957E-07, + "maxtime" : 9.9703E-06, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "t_mat_free", + "totaltime" : 6.4754E-04, + "mintime" : 1.2992E-07, + "maxtime" : 6.1002E-07, + "ncalls" : 3630 + }, + { + "timername" : "EV output", + "totaltime" : 8.8254E-03, + "mintime" : 2.6212E-06, + "maxtime" : 1.8351E-05, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "IO (write)", + "totaltime" : 8.4110E-03, + "mintime" : 2.3306E-06, + "maxtime" : 1.8031E-05, + "ncalls" : 1210 + } + ] + } + ] + } + ] + }, + { + "timername" : "determination of fermi energy", + "totaltime" : 1.1021E-02, + "mintime" : 9.4401E-04, + "maxtime" : 1.3961E-03, + "ncalls" : 11 + }, + { + "timername" : "generation of new charge densi", + "totaltime" : 5.90553, + "mintime" : 0.44014, + "maxtime" : 0.89155, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "cdnval", + "totaltime" : 5.65509, + "mintime" : 0.42921, + "maxtime" : 0.87802, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "init", + "totaltime" : 8.6310E-03, + "mintime" : 7.5758E-04, + "maxtime" : 8.1795E-04, + "ncalls" : 11 + }, + { + "timername" : "t_lapw_init", + "totaltime" : 0.37786, + "mintime" : 9.4643E-05, + "maxtime" : 5.8060E-02, + "ncalls" : 1210 + }, + { + "timername" : "t_mat_alloc", + "totaltime" : 2.4772E-03, + "mintime" : 7.3994E-07, + "maxtime" : 4.3800E-06, + "ncalls" : 1210 + }, + { + "timername" : "IO (read)", + "totaltime" : 1.4616E-03, + "mintime" : 6.5984E-07, + "maxtime" : 4.5900E-06, + "ncalls" : 1210 + }, + { + "timername" : "abcof", + "totaltime" : 1.38953, + "mintime" : 3.9928E-04, + "maxtime" : 6.2420E-02, + "ncalls" : 1210, + "subtimers": [ + { + "timername" : "fjgj coefficients", + "totaltime" : 0.14030, + "mintime" : 2.4911E-05, + "maxtime" : 5.7801E-02, + "ncalls" : 2420 + }, + { + "timername" : "fill work array", + "totaltime" : 6.3651E-02, + "mintime" : 3.3197E-06, + "maxtime" : 5.7938E-02, + "ncalls" : 1210 + }, + { + "timername" : "hsmt_ab", + "totaltime" : 0.35954, + "mintime" : 1.0231E-04, + "maxtime" : 6.2112E-02, + "ncalls" : 1210 + }, + { + "timername" : "gemm", + "totaltime" : 0.75246, + "mintime" : 1.9563E-04, + "maxtime" : 6.1951E-02, + "ncalls" : 1210 + }, + { + "timername" : "local orbitals", + "totaltime" : 2.8010E-04, + "mintime" : 1.9977E-07, + "maxtime" : 7.5018E-07, + "ncalls" : 1210 + }, + { + "timername" : "invsym atoms", + "totaltime" : 4.9468E-03, + "mintime" : 2.5602E-06, + "maxtime" : 7.1400E-06, + "ncalls" : 1210 + } + ] + }, + { + "timername" : "eparas", + "totaltime" : 6.1917E-02, + "mintime" : 2.9802E-06, + "maxtime" : 5.7925E-02, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhomt", + "totaltime" : 3.0830E-03, + "mintime" : 2.3101E-06, + "maxtime" : 1.2180E-05, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rhonmt", + "totaltime" : 0.16415, + "mintime" : 7.7162E-05, + "maxtime" : 5.8008E-02, + "ncalls" : 1210 + }, + { + "timername" : "cdnval: rho(n)mtlo", + "totaltime" : 6.4087E-04, + "mintime" : 3.8976E-07, + "maxtime" : 2.7004E-06, + "ncalls" : 1210 + }, + { + "timername" : "pwden", + "totaltime" : 3.60449, + "mintime" : 9.3374E-04, + "maxtime" : 0.20516, + "ncalls" : 1210 + }, + { + "timername" : "cdnmt", + "totaltime" : 1.7668E-02, + "mintime" : 1.4826E-03, + "maxtime" : 2.3560E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "cdntot", + "totaltime" : 7.2263E-02, + "mintime" : 2.7933E-04, + "maxtime" : 5.8944E-02, + "ncalls" : 22 + }, + { + "timername" : "cdngen: cdncore", + "totaltime" : 0.17711, + "mintime" : 8.7478E-03, + "maxtime" : 7.2958E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qpw_to_nmt", + "totaltime" : 0.14101, + "mintime" : 7.0357E-03, + "maxtime" : 6.8718E-02, + "ncalls" : 11 + } + ] + } + ] + }, + { + "timername" : "determination of total energy", + "totaltime" : 0.11777, + "mintime" : 1.4638E-04, + "maxtime" : 5.8236E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "force_a3", + "totaltime" : 5.8015E-02, + "mintime" : 6.3400E-06, + "maxtime" : 5.7944E-02, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Charge Density Mixing", + "totaltime" : 0.57559, + "mintime" : 7.9217E-03, + "maxtime" : 9.4084E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Reading of distances", + "totaltime" : 2.0863E-02, + "mintime" : 1.5198E-03, + "maxtime" : 3.2707E-03, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "read history", + "totaltime" : 1.4709E-05, + "mintime" : 2.9989E-07, + "maxtime" : 9.8799E-06, + "ncalls" : 11 + }, + { + "timername" : "metric", + "totaltime" : 1.9791E-02, + "mintime" : 1.4316E-03, + "maxtime" : 3.0887E-03, + "ncalls" : 11 + } + ] + }, + { + "timername" : "Mixing", + "totaltime" : 0.34880, + "mintime" : 1.4010E-05, + "maxtime" : 7.6952E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "Broyden-loop", + "totaltime" : 0.34842, + "mintime" : 1.3353E-03, + "maxtime" : 7.6912E-02, + "ncalls" : 10, + "subtimers": [ + { + "timername" : "Broyden-1.loop", + "totaltime" : 2.9577E-03, + "mintime" : 2.7986E-07, + "maxtime" : 2.0380E-04, + "ncalls" : 55 + }, + { + "timername" : "metric", + "totaltime" : 0.34161, + "mintime" : 1.2575E-03, + "maxtime" : 6.2710E-02, + "ncalls" : 55 + }, + { + "timername" : "Broyden-2.loop", + "totaltime" : 1.6011E-03, + "mintime" : 2.5006E-07, + "maxtime" : 9.7263E-05, + "ncalls" : 55 + } + ] + } + ] + }, + { + "timername" : "Postprocessing", + "totaltime" : 0.20590, + "mintime" : 6.2970E-03, + "maxtime" : 7.2485E-02, + "ncalls" : 11, + "subtimers": [ + { + "timername" : "qfix", + "totaltime" : 6.2492E-06, + "mintime" : 3.1013E-07, + "maxtime" : 1.0598E-06, + "ncalls" : 11 + }, + { + "timername" : "Density output", + "totaltime" : 0.20578, + "mintime" : 6.2897E-03, + "maxtime" : 7.2468E-02, + "ncalls" : 11 + } + ] + } + ] + } + ] + } + ] +} diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/out.error b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/out.error new file mode 100644 index 000000000..809eebae8 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.150 0.031 GB/ 217136 kB diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/out.xml b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/out.xml new file mode 100644 index 000000000..38451ad6c --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/out.xml @@ -0,0 +1,1349 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1814078170000002 5.1814078170000002 + 5.1814078170000002 0.0000000000000000 5.1814078170000002 + 5.1814078170000002 5.1814078170000002 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.450000 0.450000 0.450000 + 0.350000 0.450000 0.450000 + 0.250000 0.450000 0.450000 + 0.150000 0.450000 0.450000 + 0.050000 0.450000 0.450000 + 0.050000 0.500000 0.500000 + 0.150000 0.550000 0.550000 + 0.250000 0.550000 0.550000 + 0.350000 0.550000 0.550000 + 0.450000 0.450000 0.550000 + 0.350000 0.350000 0.450000 + 0.250000 0.350000 0.450000 + 0.150000 0.350000 0.450000 + 0.100000 0.400000 0.450000 + 0.100000 0.450000 0.500000 + 0.150000 0.500000 0.600000 + 0.250000 0.550000 0.650000 + 0.350000 0.450000 0.650000 + 0.350000 0.450000 0.550000 + 0.250000 0.250000 0.450000 + 0.200000 0.300000 0.450000 + 0.200000 0.400000 0.450000 + 0.200000 0.450000 0.500000 + 0.200000 0.450000 0.600000 + 0.250000 0.500000 0.700000 + 0.250000 0.450000 0.650000 + 0.250000 0.450000 0.550000 + 0.300000 0.300000 0.450000 + 0.300000 0.400000 0.450000 + 0.300000 0.450000 0.500000 + 0.300000 0.450000 0.600000 + 0.300000 0.450000 0.700000 + 0.200000 0.500000 0.650000 + 0.150000 0.450000 0.550000 + 0.400000 0.400000 0.450000 + 0.400000 0.450000 0.500000 + 0.400000 0.450000 0.600000 + 0.300000 0.550000 0.600000 + 0.200000 0.550000 0.600000 + 0.100000 0.500000 0.550000 + 0.450000 0.500000 0.500000 + 0.400000 0.500000 0.550000 + 0.300000 0.500000 0.550000 + 0.200000 0.500000 0.550000 + 0.400000 0.400000 0.550000 + 0.300000 0.400000 0.550000 + 0.200000 0.400000 0.550000 + 0.300000 0.300000 0.550000 + 0.250000 0.350000 0.550000 + 0.350000 0.350000 0.550000 + 0.350000 0.350000 0.350000 + 0.250000 0.350000 0.350000 + 0.150000 0.350000 0.350000 + 0.050000 0.350000 0.350000 + 0.050000 0.400000 0.400000 + 0.150000 0.500000 0.500000 + 0.250000 0.600000 0.600000 + 0.350000 0.350000 0.650000 + 0.250000 0.250000 0.350000 + 0.150000 0.250000 0.350000 + 0.100000 0.300000 0.350000 + 0.100000 0.350000 0.400000 + 0.150000 0.400000 0.500000 + 0.250000 0.500000 0.600000 + 0.300000 0.400000 0.650000 + 0.200000 0.200000 0.350000 + 0.200000 0.300000 0.350000 + 0.200000 0.350000 0.400000 + 0.200000 0.350000 0.500000 + 0.250000 0.400000 0.600000 + 0.300000 0.500000 0.650000 + 0.300000 0.300000 0.350000 + 0.300000 0.350000 0.400000 + 0.300000 0.350000 0.500000 + 0.300000 0.350000 0.600000 + 0.350000 0.400000 0.700000 + 0.350000 0.400000 0.400000 + 0.350000 0.400000 0.500000 + 0.350000 0.400000 0.600000 + 0.350000 0.500000 0.500000 + 0.350000 0.500000 0.600000 + 0.400000 0.400000 0.650000 + 0.250000 0.250000 0.250000 + 0.150000 0.250000 0.250000 + 0.050000 0.250000 0.250000 + 0.050000 0.300000 0.300000 + 0.150000 0.400000 0.400000 + 0.250000 0.500000 0.500000 + 0.150000 0.150000 0.250000 + 0.100000 0.200000 0.250000 + 0.100000 0.250000 0.300000 + 0.150000 0.300000 0.400000 + 0.250000 0.400000 0.500000 + 0.200000 0.200000 0.250000 + 0.200000 0.250000 0.300000 + 0.200000 0.250000 0.400000 + 0.250000 0.300000 0.500000 + 0.250000 0.300000 0.300000 + 0.250000 0.300000 0.400000 + 0.250000 0.400000 0.400000 + 0.150000 0.150000 0.150000 + 0.050000 0.150000 0.150000 + 0.050000 0.200000 0.200000 + 0.150000 0.300000 0.300000 + 0.100000 0.100000 0.150000 + 0.100000 0.150000 0.200000 + 0.150000 0.200000 0.300000 + 0.150000 0.200000 0.200000 + 0.050000 0.050000 0.050000 + 0.050000 0.100000 0.100000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/shell.out b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/shell.out new file mode 100644 index 000000000..a4869f357 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dbd520eac580776ce63ebf12bede0719/shell.out @@ -0,0 +1,65 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 10 x 10 x 10 + Number of k points: 110 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 7.7425740143664123 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 7.3137190253727429 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 0.80816283694026403 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 0.43510417780834360 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 0.19850991742017313 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.5127889197271639E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 1.2487343308774478E-002 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 1.4064418013245441E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.5005893230945961E-003 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 1.4970380663539606E-004 + Test for time of next iteration: + Time provided (min): 10.000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 1.4512605741752174E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/inp.xml b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/inp.xml new file mode 100644 index 000000000..7ef910ab3 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/inp.xml @@ -0,0 +1,470 @@ + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/out.error b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/out.error new file mode 100644 index 000000000..2f3a37be4 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/out.error @@ -0,0 +1,10 @@ +I/O warning : failed to load external entity "relax.xml" +rm: cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.178 0.061 GB/ 220008 kB diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/out.xml b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/out.xml new file mode 100644 index 000000000..0917c8309 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/out.xml @@ -0,0 +1,1379 @@ + + + + + + GEN + + + CPP_HDF CPP_WANN + + + + + + + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000000 0.000000 0.000000 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/shell.out b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/shell.out new file mode 100644 index 000000000..3048e504f --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-f3add5a163c1ea88d496670714bf71f3/shell.out @@ -0,0 +1,40 @@ + Welcome to FLEUR (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Now copying inp_dump.xml + + ========== k-point set info ========== + Selected k-point list: default-1 + k-point list type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 1.8316979532276254E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 1.6949784044116006E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 1.2287959749060853E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 6.4671210305744300E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 4.7245930167814943E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.9074366708878223E-005 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/aiida.in b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/aiida.in new file mode 100644 index 000000000..46303634e --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/aiida.in @@ -0,0 +1,24 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / + 5.301179681 0.000000000 0.000000000 + 0.000000000 7.497000002 0.000000000 + 0.000000000 0.000000000 5.301179681 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 3 + 26.123 0.0000000000 0.0000000000 -1.9928500005 123 + 78 0.5000000000 0.5000000000 0.0000000000 + 78 0.0000000000 0.0000000000 2.6505900006 +&qss + 0.78539816339745 0.90609394281968 0.57721566490153 / +&soc + 0.7 0.7 / +&atom + element="Pt" lmax=6 / +&atom + element="Fe" lmax=6 / +&comp + kmax=3.2 / +&kpt + div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/default.econfig b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/inp.xml b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/inp.xml new file mode 100644 index 000000000..e2ccd0e40 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/inp.xml @@ -0,0 +1,475 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .7853981634 .9060939428 .5772156649 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/out b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/out new file mode 100644 index 000000000..6bd9e3b70 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/out @@ -0,0 +1,96 @@ + 5.3011796809999998 7.4970000020000001 5.3011796809999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive tetragonal + + + Point group of the Bravais lattice has 16 operations + + + Point group of the Bravais lattice has 16 operations +Symmetry element no. 2 incompatible with axis qss +Symmetry element no. 3 incompatible with axis qss +Symmetry element no. 4 incompatible with axis qss +Symmetry element no. 5 incompatible with axis qss +Symmetry element no. 6 incompatible with axis qss +Symmetry element no. 7 incompatible with axis qss +Symmetry element no. 8 incompatible with axis qss +Symmetry element no. 9 incompatible with axis qss +Symmetry element no. 10 incompatible with axis qss +Symmetry element no. 11 incompatible with axis qss +Symmetry element no. 12 incompatible with axis qss +Symmetry element no. 13 incompatible with axis qss +Symmetry element no. 14 incompatible with axis qss +Symmetry element no. 15 incompatible with axis qss +Symmetry element no. 16 incompatible with axis qss + symmetry incompatible with Spin Spiral Axis [qss] +Symmetry element no. 2 incompatible with SQA -0.5144444148 +Symmetry element no. 3 incompatible with SQA -0.6555227281 +Symmetry element no. 4 incompatible with SQA 0.1699671429 +Symmetry element no. 5 incompatible with SQA 0.1699671429 +Symmetry element no. 6 incompatible with SQA -0.6555227281 +Symmetry element no. 7 incompatible with SQA -0.5144444148 +Symmetry element no. 9 incompatible with SQA 0.9235280671 +Symmetry element no. 10 incompatible with SQA -0.6231358587 +Symmetry element no. 11 incompatible with SQA -1.2680053390 +Symmetry element no. 12 incompatible with SQA 0.9676131306 +Symmetry element no. 13 incompatible with SQA 0.9676131306 +Symmetry element no. 14 incompatible with SQA -1.2680053390 +Symmetry element no. 15 incompatible with SQA -0.6231358587 +Symmetry element no. 16 incompatible with SQA 0.9235280671 + symmetry incompatible with SOC - Spin Quant Axis + + + Atomic positions: + ----------------- + atom types = 3 + total = 3 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 -0.149825 0.000000 0.000000 -1.992850 1 + 0.500000 0.500000 0.000000 2.650590 3.748500 0.000000 2 + 0.000000 0.000000 0.199275 0.000000 0.000000 2.650590 3 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic + values accepted unchanged + 8 12 0 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.6398592 ifac,iside,orient for xvec + 2 -1 -0.4456977 ifac,iside,orient for xvec + 3 -1 -0.2512253 ifac,iside,orient for xvec + 4 -1 -0.2211528 ifac,iside,orient for xvec + 5 -1 -0.3923956 ifac,iside,orient for xvec + 6 -1 -0.5453836 ifac,iside,orient for xvec +Bravais lattice vectors + 5.301180 0.000000 0.000000 + 0.000000 7.497000 0.000000 + 0.000000 0.000000 12.420000 +reciprocal lattice vectors + 1.185243 0.000000 0.000000 + 0.000000 0.838093 0.000000 + 0.000000 0.000000 0.472378 + 8 12 0 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4375000 + -0.3125000 + -0.1875000 + -0.0625000 + 0.0625000 + 0.1875000 + 0.3125000 + 0.4375000 + 2 idim + -0.4583333 + -0.3750000 + -0.2916667 + -0.2083333 + -0.1250000 + -0.0416667 + 0.0416667 + 0.1250000 + 0.2083333 + 0.2916667 + 0.3750000 + 0.4583333 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/out.error b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/out.error new file mode 100644 index 000000000..ac078fc7a --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 60248 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/profile.config b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/scratch b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/scratch new file mode 100644 index 000000000..db9a0b46c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/scratch @@ -0,0 +1,17 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / +5.301179681 0.000000000 0.000000000 +0.000000000 7.497000002 0.000000000 +0.000000000 0.000000000 5.301179681 +1.0000000000 +1.000000000 1.000000000 1.000000000 +3 +26.123 0.0000000000 0.0000000000 -1.9928500005 123 +78 0.5000000000 0.5000000000 0.0000000000 +78 0.0000000000 0.0000000000 2.6505900006 +&qss 0.78539816339745 0.90609394281968 0.57721566490153 / +&soc 0.7 0.7 / +&atom element="Pt" lmax=6 / +&atom element="Fe" lmax=6 / +&comp kmax=3.2 / +&kpt div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/shell.out b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/shell.out new file mode 100644 index 000000000..7a0b3a33c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/shell.out @@ -0,0 +1,23 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Film calculation but no reasonable dVac provided + Setting default for dVac + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Processing k-point string: grid=8,12,1 + Generating a k-point grid: 8 12 1 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 96 8 x 12 x 1 + path-2 PATH 240 g - X - S - Y - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/struct.xsf b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/struct.xsf new file mode 100644 index 000000000..65ccf7082 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/struct.xsf @@ -0,0 +1,10 @@ + SLAB + PRIMVEC +2.8052635 .0000000 .0000000 +.0000000 3.9672415 .0000000 +.0000000 .0000000 6.5723809 + PRIMCOORD + 3 1 + 26 .0000000 .0000000 -1.0545708 + 78 1.4026317 1.9836208 .0000000 + 78 .0000000 .0000000 1.4026318 diff --git a/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/usage.json b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/usage.json new file mode 100644 index 000000000..51265a213 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-02ba162cc86a44685981f802a12360c1/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"18BCBB1DBED837F6", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":60248, + "VmSize":59612, + "VmHWM":8852, + "VmData":1232, + "VmStk":248, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/aiida.in b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/aiida.in new file mode 100644 index 000000000..ff1e49fa0 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/aiida.in @@ -0,0 +1,22 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / + 5.301179681 0.000000000 0.000000000 + 0.000000000 7.497000002 0.000000000 + 0.000000000 0.000000000 5.301179681 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 3 + 26.123 0.0000000000 0.0000000000 -1.9928500005 123 + 78 0.5000000000 0.5000000000 0.0000000000 + 78 0.0000000000 0.0000000000 2.6505900006 +&qss + 0.78539816339745 0.90609394281968 0.57721566490153 / +&atom + element="Pt" lmax=6 / +&atom + element="Fe" lmax=6 / +&comp + kmax=3.2 / +&kpt + div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/default.econfig b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/inp.xml b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/inp.xml new file mode 100644 index 000000000..95a7ca74c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/inp.xml @@ -0,0 +1,473 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .7853981634 .9060939428 .5772156649 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/out b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/out new file mode 100644 index 000000000..e0c42e1b0 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/out @@ -0,0 +1,81 @@ + 5.3011796809999998 7.4970000020000001 5.3011796809999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive tetragonal + + + Point group of the Bravais lattice has 16 operations + + + Point group of the Bravais lattice has 16 operations +Symmetry element no. 2 incompatible with axis qss +Symmetry element no. 3 incompatible with axis qss +Symmetry element no. 4 incompatible with axis qss +Symmetry element no. 5 incompatible with axis qss +Symmetry element no. 6 incompatible with axis qss +Symmetry element no. 7 incompatible with axis qss +Symmetry element no. 8 incompatible with axis qss +Symmetry element no. 9 incompatible with axis qss +Symmetry element no. 10 incompatible with axis qss +Symmetry element no. 11 incompatible with axis qss +Symmetry element no. 12 incompatible with axis qss +Symmetry element no. 13 incompatible with axis qss +Symmetry element no. 14 incompatible with axis qss +Symmetry element no. 15 incompatible with axis qss +Symmetry element no. 16 incompatible with axis qss + symmetry incompatible with Spin Spiral Axis [qss] + + + Atomic positions: + ----------------- + atom types = 3 + total = 3 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 -0.149825 0.000000 0.000000 -1.992850 1 + 0.500000 0.500000 0.000000 2.650590 3.748500 0.000000 2 + 0.000000 0.000000 0.199275 0.000000 0.000000 2.650590 3 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic + values accepted unchanged + 8 12 0 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.6398592 ifac,iside,orient for xvec + 2 -1 -0.4456977 ifac,iside,orient for xvec + 3 -1 -0.2512253 ifac,iside,orient for xvec + 4 -1 -0.2211528 ifac,iside,orient for xvec + 5 -1 -0.3923956 ifac,iside,orient for xvec + 6 -1 -0.5453836 ifac,iside,orient for xvec +Bravais lattice vectors + 5.301180 0.000000 0.000000 + 0.000000 7.497000 0.000000 + 0.000000 0.000000 12.420000 +reciprocal lattice vectors + 1.185243 0.000000 0.000000 + 0.000000 0.838093 0.000000 + 0.000000 0.000000 0.472378 + 8 12 0 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4375000 + -0.3125000 + -0.1875000 + -0.0625000 + 0.0625000 + 0.1875000 + 0.3125000 + 0.4375000 + 2 idim + -0.4583333 + -0.3750000 + -0.2916667 + -0.2083333 + -0.1250000 + -0.0416667 + 0.0416667 + 0.1250000 + 0.2083333 + 0.2916667 + 0.3750000 + 0.4583333 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/out.error b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/out.error new file mode 100644 index 000000000..bbe71d428 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 60256 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/profile.config b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/scratch b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/scratch new file mode 100644 index 000000000..1b4e5475c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/scratch @@ -0,0 +1,16 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / +5.301179681 0.000000000 0.000000000 +0.000000000 7.497000002 0.000000000 +0.000000000 0.000000000 5.301179681 +1.0000000000 +1.000000000 1.000000000 1.000000000 +3 +26.123 0.0000000000 0.0000000000 -1.9928500005 123 +78 0.5000000000 0.5000000000 0.0000000000 +78 0.0000000000 0.0000000000 2.6505900006 +&qss 0.78539816339745 0.90609394281968 0.57721566490153 / +&atom element="Pt" lmax=6 / +&atom element="Fe" lmax=6 / +&comp kmax=3.2 / +&kpt div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/shell.out b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/shell.out new file mode 100644 index 000000000..7a0b3a33c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/shell.out @@ -0,0 +1,23 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Film calculation but no reasonable dVac provided + Setting default for dVac + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Processing k-point string: grid=8,12,1 + Generating a k-point grid: 8 12 1 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 96 8 x 12 x 1 + path-2 PATH 240 g - X - S - Y - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/struct.xsf b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/struct.xsf new file mode 100644 index 000000000..65ccf7082 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/struct.xsf @@ -0,0 +1,10 @@ + SLAB + PRIMVEC +2.8052635 .0000000 .0000000 +.0000000 3.9672415 .0000000 +.0000000 .0000000 6.5723809 + PRIMCOORD + 3 1 + 26 .0000000 .0000000 -1.0545708 + 78 1.4026317 1.9836208 .0000000 + 78 .0000000 .0000000 1.4026318 diff --git a/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/usage.json b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/usage.json new file mode 100644 index 000000000..0e6d9a255 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-0918fdcf9b2dbd9b15787631074092ba/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"F629ED6F3A185653", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":60256, + "VmSize":59620, + "VmHWM":8488, + "VmData":1232, + "VmStk":256, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/aiida.in b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/aiida.in new file mode 100644 index 000000000..9aa28b23d --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/aiida.in @@ -0,0 +1,17 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / + 0.000000000 5.147651759 5.147651759 + 5.147651759 0.000000000 5.147651759 + 5.147651759 5.147651759 0.000000000 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 2 + 14 0.0000000000 0.0000000000 0.0000000000 + 14 0.2500000000 0.2500000000 0.2500000000 +&atom + element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp + kmax=3.4 / +&kpt + div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/default.econfig b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/inp.xml b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/inp.xml new file mode 100644 index 000000000..ad96d625b --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/inp.xml @@ -0,0 +1,690 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1476517590000004 5.1476517590000004 + 5.1476517590000004 0.0000000000000000 5.1476517590000004 + 5.1476517590000004 5.1476517590000004 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/out b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/out new file mode 100644 index 000000000..ea1f13c54 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/out @@ -0,0 +1,80 @@ + 7.2798789319515196 7.2798789319515196 7.2798789319515196 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Atomic positions: + ----------------- + atom types = 1 + total = 2 + + lattice coordinates (scaled) Cartesian coordinates atom + -0.125000 -0.125000 -0.125000 -1.286913 -1.286913 -1.286913 1 + 0.125000 0.125000 0.125000 1.286913 1.286913 1.286913 2 + 7.2798789319515196 7.2798789319515196 7.2798789319515196 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic + values accepted unchanged + 10 10 10 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.5045899 ifac,iside,orient for xvec + 2 -1 -0.4136438 ifac,iside,orient for xvec + 3 -1 -0.0325750 ifac,iside,orient for xvec + 4 -1 -0.0336474 ifac,iside,orient for xvec + 5 -1 -0.0183785 ifac,iside,orient for xvec +Bravais lattice vectors + 0.000000 5.147652 5.147652 + 5.147652 0.000000 5.147652 + 5.147652 5.147652 0.000000 +reciprocal lattice vectors + -0.610296 0.610296 0.610296 + 0.610296 -0.610296 0.610296 + 0.610296 0.610296 -0.610296 + 10 10 10 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 2 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 3 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 7.2798789319515196 7.2798789319515196 7.2798789319515196 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/out.error b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/out.error new file mode 100644 index 000000000..e60a0574d --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59872 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/profile.config b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/scratch b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/scratch new file mode 100644 index 000000000..155e726b5 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/scratch @@ -0,0 +1,13 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / +0.000000000 5.147651759 5.147651759 +5.147651759 0.000000000 5.147651759 +5.147651759 5.147651759 0.000000000 +1.0000000000 +1.000000000 1.000000000 1.000000000 +2 +14 0.0000000000 0.0000000000 0.0000000000 +14 0.2500000000 0.2500000000 0.2500000000 +&atom element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp kmax=3.4 / +&kpt div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/shell.out b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/shell.out new file mode 100644 index 000000000..be954e2af --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/shell.out @@ -0,0 +1,17 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Found inversion center at finite position. + Shifting crystal by: + -0.1250000000 -0.1250000000 -0.1250000000 + + Processing k-point string: grid=10,10,10 + Generating a k-point grid: 10 10 10 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 110 10 x 10 x 10 + path-2 PATH 240 X - K - g - L - W - X - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/struct.xsf b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/struct.xsf new file mode 100644 index 000000000..b69e64a43 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/struct.xsf @@ -0,0 +1,9 @@ + CRYSTAL + PRIMVEC +.0000000 2.7240200 2.7240200 +2.7240200 .0000000 2.7240200 +2.7240200 2.7240200 .0000000 + PRIMCOORD + 2 1 + 14 -.6810050 -.6810050 -.6810050 + 14 .6810050 .6810050 .6810050 diff --git a/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/usage.json b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/usage.json new file mode 100644 index 000000000..51ec6e970 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-27eccf5ff14b5305e91b8ee256e6b336/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"F85E07FD3EE708AE", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":59872, + "VmSize":59872, + "VmHWM":8392, + "VmData":1488, + "VmStk":252, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/aiida.in b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/aiida.in new file mode 100644 index 000000000..abdd795d2 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/aiida.in @@ -0,0 +1,22 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / + 5.301179681 0.000000000 0.000000000 + 0.000000000 7.497000002 0.000000000 + 0.000000000 0.000000000 5.301179681 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 3 + 26.123 0.0000000000 0.0000000000 -1.9928500005 123 + 78 0.5000000000 0.5000000000 0.0000000000 + 78 0.0000000000 0.0000000000 2.6505900006 +&soc + 0.7 0.7 / +&atom + element="Pt" lmax=6 / +&atom + element="Fe" lmax=6 / +&comp + kmax=3.2 / +&kpt + div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/default.econfig b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/inp.xml b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/inp.xml new file mode 100644 index 000000000..ed21fb6fc --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/inp.xml @@ -0,0 +1,473 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + -7.00/16.00 -11.00/24.00 0.00/2.00 + -5.00/16.00 -11.00/24.00 0.00/2.00 + -3.00/16.00 -11.00/24.00 0.00/2.00 + -1.00/16.00 -11.00/24.00 0.00/2.00 + 1.00/16.00 -11.00/24.00 0.00/2.00 + 3.00/16.00 -11.00/24.00 0.00/2.00 + 5.00/16.00 -11.00/24.00 0.00/2.00 + 7.00/16.00 -11.00/24.00 0.00/2.00 + -7.00/16.00 -9.00/24.00 0.00/2.00 + -5.00/16.00 -9.00/24.00 0.00/2.00 + -3.00/16.00 -9.00/24.00 0.00/2.00 + -1.00/16.00 -9.00/24.00 0.00/2.00 + 1.00/16.00 -9.00/24.00 0.00/2.00 + 3.00/16.00 -9.00/24.00 0.00/2.00 + 5.00/16.00 -9.00/24.00 0.00/2.00 + 7.00/16.00 -9.00/24.00 0.00/2.00 + -7.00/16.00 -7.00/24.00 0.00/2.00 + -5.00/16.00 -7.00/24.00 0.00/2.00 + -3.00/16.00 -7.00/24.00 0.00/2.00 + -1.00/16.00 -7.00/24.00 0.00/2.00 + 1.00/16.00 -7.00/24.00 0.00/2.00 + 3.00/16.00 -7.00/24.00 0.00/2.00 + 5.00/16.00 -7.00/24.00 0.00/2.00 + 7.00/16.00 -7.00/24.00 0.00/2.00 + -7.00/16.00 -5.00/24.00 0.00/2.00 + -5.00/16.00 -5.00/24.00 0.00/2.00 + -3.00/16.00 -5.00/24.00 0.00/2.00 + -1.00/16.00 -5.00/24.00 0.00/2.00 + 1.00/16.00 -5.00/24.00 0.00/2.00 + 3.00/16.00 -5.00/24.00 0.00/2.00 + 5.00/16.00 -5.00/24.00 0.00/2.00 + 7.00/16.00 -5.00/24.00 0.00/2.00 + -7.00/16.00 -3.00/24.00 0.00/2.00 + -5.00/16.00 -3.00/24.00 0.00/2.00 + -3.00/16.00 -3.00/24.00 0.00/2.00 + -1.00/16.00 -3.00/24.00 0.00/2.00 + 1.00/16.00 -3.00/24.00 0.00/2.00 + 3.00/16.00 -3.00/24.00 0.00/2.00 + 5.00/16.00 -3.00/24.00 0.00/2.00 + 7.00/16.00 -3.00/24.00 0.00/2.00 + -7.00/16.00 -1.00/24.00 0.00/2.00 + -5.00/16.00 -1.00/24.00 0.00/2.00 + -3.00/16.00 -1.00/24.00 0.00/2.00 + -1.00/16.00 -1.00/24.00 0.00/2.00 + 1.00/16.00 -1.00/24.00 0.00/2.00 + 3.00/16.00 -1.00/24.00 0.00/2.00 + 5.00/16.00 -1.00/24.00 0.00/2.00 + 7.00/16.00 -1.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/out b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/out new file mode 100644 index 000000000..7ced34dc6 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/out @@ -0,0 +1,80 @@ + 5.3011796809999998 7.4970000020000001 5.3011796809999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive tetragonal + + + Point group of the Bravais lattice has 16 operations + + + Point group of the Bravais lattice has 16 operations +Symmetry element no. 2 incompatible with SQA -0.5144444148 +Symmetry element no. 3 incompatible with SQA -0.6555227281 +Symmetry element no. 4 incompatible with SQA 0.1699671429 +Symmetry element no. 5 incompatible with SQA 0.1699671429 +Symmetry element no. 6 incompatible with SQA -0.6555227281 +Symmetry element no. 7 incompatible with SQA -0.5144444148 +Symmetry element no. 9 incompatible with SQA 0.9235280671 +Symmetry element no. 10 incompatible with SQA -0.6231358587 +Symmetry element no. 11 incompatible with SQA -1.2680053390 +Symmetry element no. 12 incompatible with SQA 0.9676131306 +Symmetry element no. 13 incompatible with SQA 0.9676131306 +Symmetry element no. 14 incompatible with SQA -1.2680053390 +Symmetry element no. 15 incompatible with SQA -0.6231358587 +Symmetry element no. 16 incompatible with SQA 0.9235280671 + symmetry incompatible with SOC - Spin Quant Axis + + + Atomic positions: + ----------------- + atom types = 3 + total = 3 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 -0.149825 0.000000 0.000000 -1.992850 1 + 0.500000 0.500000 0.000000 2.650590 3.748500 0.000000 2 + 0.000000 0.000000 0.199275 0.000000 0.000000 2.650590 3 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic + values accepted unchanged + 8 12 0 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.6398592 ifac,iside,orient for xvec + 2 -1 -0.4456977 ifac,iside,orient for xvec + 3 -1 -0.2512253 ifac,iside,orient for xvec + 4 -1 -0.2211528 ifac,iside,orient for xvec + 5 -1 -0.3923956 ifac,iside,orient for xvec + 6 -1 -0.5453836 ifac,iside,orient for xvec +Bravais lattice vectors + 5.301180 0.000000 0.000000 + 0.000000 7.497000 0.000000 + 0.000000 0.000000 12.420000 +reciprocal lattice vectors + 1.185243 0.000000 0.000000 + 0.000000 0.838093 0.000000 + 0.000000 0.000000 0.472378 + 8 12 0 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4375000 + -0.3125000 + -0.1875000 + -0.0625000 + 0.0625000 + 0.1875000 + 0.3125000 + 0.4375000 + 2 idim + -0.4583333 + -0.3750000 + -0.2916667 + -0.2083333 + -0.1250000 + -0.0416667 + 0.0416667 + 0.1250000 + 0.2083333 + 0.2916667 + 0.3750000 + 0.4583333 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/out.error b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/out.error new file mode 100644 index 000000000..c592da886 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 60252 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/profile.config b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/scratch b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/scratch new file mode 100644 index 000000000..dcfa25966 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/scratch @@ -0,0 +1,16 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / +5.301179681 0.000000000 0.000000000 +0.000000000 7.497000002 0.000000000 +0.000000000 0.000000000 5.301179681 +1.0000000000 +1.000000000 1.000000000 1.000000000 +3 +26.123 0.0000000000 0.0000000000 -1.9928500005 123 +78 0.5000000000 0.5000000000 0.0000000000 +78 0.0000000000 0.0000000000 2.6505900006 +&soc 0.7 0.7 / +&atom element="Pt" lmax=6 / +&atom element="Fe" lmax=6 / +&comp kmax=3.2 / +&kpt div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/shell.out b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/shell.out new file mode 100644 index 000000000..7a0b3a33c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/shell.out @@ -0,0 +1,23 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Film calculation but no reasonable dVac provided + Setting default for dVac + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Processing k-point string: grid=8,12,1 + Generating a k-point grid: 8 12 1 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 96 8 x 12 x 1 + path-2 PATH 240 g - X - S - Y - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/struct.xsf b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/struct.xsf new file mode 100644 index 000000000..65ccf7082 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/struct.xsf @@ -0,0 +1,10 @@ + SLAB + PRIMVEC +2.8052635 .0000000 .0000000 +.0000000 3.9672415 .0000000 +.0000000 .0000000 6.5723809 + PRIMCOORD + 3 1 + 26 .0000000 .0000000 -1.0545708 + 78 1.4026317 1.9836208 .0000000 + 78 .0000000 .0000000 1.4026318 diff --git a/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/usage.json b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/usage.json new file mode 100644 index 000000000..d3918c732 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-37c59646233fb408b9de5df23855f4a8/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"06323B094B6DE780", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":60252, + "VmSize":59616, + "VmHWM":8804, + "VmData":1232, + "VmStk":252, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/aiida.in b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/aiida.in new file mode 100644 index 000000000..520ca091c --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/aiida.in @@ -0,0 +1,21 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / + 9.387970416 0.000000000 0.000000000 + -4.693985208 8.130220871 0.000000000 + 0.000000000 0.000000000 7.488795661 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 6 + 62 0.0000000000 0.0000000000 0.0000000000 + 27 0.3333333333 0.6666666667 0.0000000000 + 27 0.6666666667 0.3333333333 0.0000000000 + 27 0.0000000000 0.5000000000 0.5000000000 + 27 0.5000000000 0.0000000000 0.5000000000 + 27 0.5000000000 0.5000000000 0.5000000000 +&comp + gmax=7.0 gmaxxc=7.0 kmax=3.0 / +&exco + xctyp="vwn" / +&kpt + div1=1 div2=1 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/inp.xml b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/inp.xml new file mode 100644 index 000000000..d1e030224 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/inp.xml @@ -0,0 +1,493 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (4d3/2) (4d5/2) + (5s1/2) (5p1/2) (5p3/2) (6s1/2) (4f5/2) (4f7/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/out b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/out new file mode 100644 index 000000000..3b4b237be --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/out @@ -0,0 +1,51 @@ + 9.3879704159999999 9.3879704166644462 7.4887956610000002 0.0000000000000000 0.0000000000000000 -0.49999999996461186 + primitive hexagonal + + + Point group of the Bravais lattice has 24 operations + + + Point group of the Bravais lattice has 24 operations + + + Atomic positions: + ----------------- + atom types = 3 + total = 6 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 0.333333 -0.333333 0.000000 4.693985 -2.710074 0.000000 2 + -0.333333 0.333333 0.000000 -4.693985 2.710074 0.000000 3 + 0.000000 0.500000 0.500000 -2.346993 4.065110 3.744398 4 + 0.500000 0.000000 0.500000 4.693985 0.000000 3.744398 5 + 0.500000 0.500000 0.500000 2.346993 4.065110 3.744398 6 + 9.3879704159999999 9.3879704166644462 7.4887956610000002 0.0000000000000000 0.0000000000000000 -0.49999999996461186 + primitive hexagonal + values accepted unchanged + 1 1 1 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.3949061 ifac,iside,orient for xvec + 2 -1 -0.2976804 ifac,iside,orient for xvec + 3 -1 -0.0436016 ifac,iside,orient for xvec + 4 -1 -0.0008808 ifac,iside,orient for xvec + 5 -1 -0.0245996 ifac,iside,orient for xvec +Bravais lattice vectors + 9.387970 0.000000 0.000000 + -4.693985 8.130221 0.000000 + 0.000000 0.000000 7.488796 +reciprocal lattice vectors + 0.669280 0.000000 0.000000 + 0.386409 0.772819 0.000000 + 0.000000 0.000000 0.839011 + 1 1 1 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + 0.0000000 + 2 idim + 0.0000000 + 3 idim + 0.0000000 + 9.3879704159999999 9.3879704166644462 7.4887956610000002 0.0000000000000000 0.0000000000000000 -0.49999999996461186 + primitive hexagonal diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/out.error b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/out.error new file mode 100644 index 000000000..4aef54ab7 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59932 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/shell.out b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/shell.out new file mode 100644 index 000000000..f6c5f6fd3 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-93acdf59cd151909291077d23807a6ff/shell.out @@ -0,0 +1,13 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Processing k-point string: grid=1,1,1 + Generating a k-point grid: 1 1 1 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 1 1 x 1 x 1 + path-2 PATH 240 g - M - K - g - A - L - H - A + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/aiida.in b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/aiida.in new file mode 100644 index 000000000..4b12d7653 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/aiida.in @@ -0,0 +1,17 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / + 0.000000000 5.167355276 5.167355276 + 5.167355276 0.000000000 5.167355276 + 5.167355276 5.167355276 0.000000000 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 2 + 14 0.1250000000 0.1250000000 0.1250000000 + 14 -0.1250000000 -0.1250000000 -0.1250000000 +&atom + element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp + kmax=3.4 / +&kpt + div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/default.econfig b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/inp.xml b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/inp.xml new file mode 100644 index 000000000..460da877b --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/inp.xml @@ -0,0 +1,690 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1673552760000003 5.1673552760000003 + 5.1673552760000003 0.0000000000000000 5.1673552760000003 + 5.1673552760000003 5.1673552760000003 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + 1.000/8.000 1.000/8.000 1.000/8.000 + -1.000/8.000 -1.000/8.000 -1.000/8.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/out b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/out new file mode 100644 index 000000000..e46c52a2b --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/out @@ -0,0 +1,74 @@ + 7.3077439129193689 7.3077439129193689 7.3077439129193689 0.49999999999999994 0.49999999999999994 0.49999999999999994 + face centered cubic + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Atomic positions: + ----------------- + atom types = 1 + total = 2 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.125000 0.125000 0.125000 1.291839 1.291839 1.291839 1 + -0.125000 -0.125000 -0.125000 -1.291839 -1.291839 -1.291839 2 + 7.3077439129193689 7.3077439129193689 7.3077439129193689 0.49999999999999994 0.49999999999999994 0.49999999999999994 + face centered cubic + values accepted unchanged + 10 10 10 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.5026658 ifac,iside,orient for xvec + 2 -1 -0.4120666 ifac,iside,orient for xvec + 3 -1 -0.0324508 ifac,iside,orient for xvec + 4 -1 -0.0335191 ifac,iside,orient for xvec + 5 -1 -0.0183084 ifac,iside,orient for xvec +Bravais lattice vectors + 0.000000 5.167355 5.167355 + 5.167355 0.000000 5.167355 + 5.167355 5.167355 0.000000 +reciprocal lattice vectors + -0.607969 0.607969 0.607969 + 0.607969 -0.607969 0.607969 + 0.607969 0.607969 -0.607969 + 10 10 10 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 2 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 3 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 7.3077439129193689 7.3077439129193689 7.3077439129193689 0.49999999999999994 0.49999999999999994 0.49999999999999994 + face centered cubic diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/out.error b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/out.error new file mode 100644 index 000000000..e87f1df09 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59876 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/profile.config b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/scratch b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/scratch new file mode 100644 index 000000000..a8c5c7367 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/scratch @@ -0,0 +1,13 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / +0.000000000 5.167355276 5.167355276 +5.167355276 0.000000000 5.167355276 +5.167355276 5.167355276 0.000000000 +1.0000000000 +1.000000000 1.000000000 1.000000000 +2 +14 0.1250000000 0.1250000000 0.1250000000 +14 -0.1250000000 -0.1250000000 -0.1250000000 +&atom element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp kmax=3.4 / +&kpt div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/shell.out b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/shell.out new file mode 100644 index 000000000..4352f8215 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/shell.out @@ -0,0 +1,13 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Processing k-point string: grid=10,10,10 + Generating a k-point grid: 10 10 10 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 110 10 x 10 x 10 + path-2 PATH 240 X - K - g - L - W - X - g + ================================================================================ diff --git a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/struct.xsf b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/struct.xsf similarity index 56% rename from tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/struct.xsf rename to tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/struct.xsf index 98c36f72d..76469eb11 100644 --- a/tests/workflows/calc_data_dir/mock-inpgen-4476cada582e637fef7432a68c19d42a/struct.xsf +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/struct.xsf @@ -1,10 +1,9 @@ CRYSTAL PRIMVEC -.0000000 2.7344467 2.7344467 -2.7344467 .0000000 2.7344467 -2.7344467 2.7344467 .0000000 +.0000000 2.7344466 2.7344466 +2.7344466 .0000000 2.7344466 +2.7344466 2.7344466 .0000000 PRIMCOORD 2 1 14 .6836117 .6836117 .6836117 14 -.6836117 -.6836117 -.6836117 - diff --git a/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/usage.json b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/usage.json new file mode 100644 index 000000000..b4abea72e --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-a9a6b0652298d0efb80f2d13f3d36b4b/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"661042BAD2A6AB6E", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":59876, + "VmSize":59876, + "VmHWM":8640, + "VmData":1488, + "VmStk":256, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/aiida.in b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/aiida.in new file mode 100644 index 000000000..a4ca5a719 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/aiida.in @@ -0,0 +1,22 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / + 5.301179681 0.000000000 0.000000000 + 0.000000000 7.497000002 0.000000000 + 0.000000000 0.000000000 5.301179681 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 3 + 26.123 0.0000000000 0.0000000000 -1.9928500005 123 + 78 0.5000000000 0.5000000000 0.0000000000 + 78 0.0000000000 0.0000000000 2.6505900006 +&qss + 1.0 0.0 0.0 / +&atom + element="Pt" lmax=6 / +&atom + element="Fe" lmax=6 / +&comp + kmax=3.2 / +&kpt + div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/default.econfig b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/inp.xml b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/inp.xml new file mode 100644 index 000000000..fc0a2f7cc --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/inp.xml @@ -0,0 +1,430 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + 1.0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + -7.00/16.00 11.00/24.00 0.00/2.00 + -5.00/16.00 11.00/24.00 0.00/2.00 + -3.00/16.00 11.00/24.00 0.00/2.00 + -1.00/16.00 11.00/24.00 0.00/2.00 + 1.00/16.00 11.00/24.00 0.00/2.00 + 3.00/16.00 11.00/24.00 0.00/2.00 + 5.00/16.00 11.00/24.00 0.00/2.00 + 7.00/16.00 11.00/24.00 0.00/2.00 + -7.00/16.00 9.00/24.00 0.00/2.00 + -5.00/16.00 9.00/24.00 0.00/2.00 + -3.00/16.00 9.00/24.00 0.00/2.00 + -1.00/16.00 9.00/24.00 0.00/2.00 + 1.00/16.00 9.00/24.00 0.00/2.00 + 3.00/16.00 9.00/24.00 0.00/2.00 + 5.00/16.00 9.00/24.00 0.00/2.00 + 7.00/16.00 9.00/24.00 0.00/2.00 + -7.00/16.00 7.00/24.00 0.00/2.00 + -5.00/16.00 7.00/24.00 0.00/2.00 + -3.00/16.00 7.00/24.00 0.00/2.00 + -1.00/16.00 7.00/24.00 0.00/2.00 + 1.00/16.00 7.00/24.00 0.00/2.00 + 3.00/16.00 7.00/24.00 0.00/2.00 + 5.00/16.00 7.00/24.00 0.00/2.00 + 7.00/16.00 7.00/24.00 0.00/2.00 + -7.00/16.00 5.00/24.00 0.00/2.00 + -5.00/16.00 5.00/24.00 0.00/2.00 + -3.00/16.00 5.00/24.00 0.00/2.00 + -1.00/16.00 5.00/24.00 0.00/2.00 + 1.00/16.00 5.00/24.00 0.00/2.00 + 3.00/16.00 5.00/24.00 0.00/2.00 + 5.00/16.00 5.00/24.00 0.00/2.00 + 7.00/16.00 5.00/24.00 0.00/2.00 + -7.00/16.00 3.00/24.00 0.00/2.00 + -5.00/16.00 3.00/24.00 0.00/2.00 + -3.00/16.00 3.00/24.00 0.00/2.00 + -1.00/16.00 3.00/24.00 0.00/2.00 + 1.00/16.00 3.00/24.00 0.00/2.00 + 3.00/16.00 3.00/24.00 0.00/2.00 + 5.00/16.00 3.00/24.00 0.00/2.00 + 7.00/16.00 3.00/24.00 0.00/2.00 + -7.00/16.00 1.00/24.00 0.00/2.00 + -5.00/16.00 1.00/24.00 0.00/2.00 + -3.00/16.00 1.00/24.00 0.00/2.00 + -1.00/16.00 1.00/24.00 0.00/2.00 + 1.00/16.00 1.00/24.00 0.00/2.00 + 3.00/16.00 1.00/24.00 0.00/2.00 + 5.00/16.00 1.00/24.00 0.00/2.00 + 7.00/16.00 1.00/24.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0071428571428571 0.0000000000000000 0.0000000000000000 + 0.0142857142857143 0.0000000000000000 0.0000000000000000 + 0.0214285714285714 0.0000000000000000 0.0000000000000000 + 0.0285714285714286 0.0000000000000000 0.0000000000000000 + 0.0357142857142857 0.0000000000000000 0.0000000000000000 + 0.0428571428571429 0.0000000000000000 0.0000000000000000 + 0.0500000000000000 0.0000000000000000 0.0000000000000000 + 0.0571428571428571 0.0000000000000000 0.0000000000000000 + 0.0642857142857143 0.0000000000000000 0.0000000000000000 + 0.0714285714285714 0.0000000000000000 0.0000000000000000 + 0.0785714285714286 0.0000000000000000 0.0000000000000000 + 0.0857142857142857 0.0000000000000000 0.0000000000000000 + 0.0928571428571429 0.0000000000000000 0.0000000000000000 + 0.1000000000000000 0.0000000000000000 0.0000000000000000 + 0.1071428571428571 0.0000000000000000 0.0000000000000000 + 0.1142857142857143 0.0000000000000000 0.0000000000000000 + 0.1214285714285714 0.0000000000000000 0.0000000000000000 + 0.1285714285714286 0.0000000000000000 0.0000000000000000 + 0.1357142857142857 0.0000000000000000 0.0000000000000000 + 0.1428571428571428 0.0000000000000000 0.0000000000000000 + 0.1500000000000000 0.0000000000000000 0.0000000000000000 + 0.1571428571428571 0.0000000000000000 0.0000000000000000 + 0.1642857142857143 0.0000000000000000 0.0000000000000000 + 0.1714285714285714 0.0000000000000000 0.0000000000000000 + 0.1785714285714286 0.0000000000000000 0.0000000000000000 + 0.1857142857142857 0.0000000000000000 0.0000000000000000 + 0.1928571428571428 0.0000000000000000 0.0000000000000000 + 0.2000000000000000 0.0000000000000000 0.0000000000000000 + 0.2071428571428571 0.0000000000000000 0.0000000000000000 + 0.2142857142857143 0.0000000000000000 0.0000000000000000 + 0.2214285714285714 0.0000000000000000 0.0000000000000000 + 0.2285714285714286 0.0000000000000000 0.0000000000000000 + 0.2357142857142857 0.0000000000000000 0.0000000000000000 + 0.2428571428571429 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.0000000000000000 0.0000000000000000 + 0.2571428571428571 0.0000000000000000 0.0000000000000000 + 0.2642857142857143 0.0000000000000000 0.0000000000000000 + 0.2714285714285714 0.0000000000000000 0.0000000000000000 + 0.2785714285714286 0.0000000000000000 0.0000000000000000 + 0.2857142857142857 0.0000000000000000 0.0000000000000000 + 0.2928571428571429 0.0000000000000000 0.0000000000000000 + 0.3000000000000000 0.0000000000000000 0.0000000000000000 + 0.3071428571428571 0.0000000000000000 0.0000000000000000 + 0.3142857142857143 0.0000000000000000 0.0000000000000000 + 0.3214285714285714 0.0000000000000000 0.0000000000000000 + 0.3285714285714286 0.0000000000000000 0.0000000000000000 + 0.3357142857142857 0.0000000000000000 0.0000000000000000 + 0.3428571428571429 0.0000000000000000 0.0000000000000000 + 0.3500000000000000 0.0000000000000000 0.0000000000000000 + 0.3571428571428572 0.0000000000000000 0.0000000000000000 + 0.3642857142857143 0.0000000000000000 0.0000000000000000 + 0.3714285714285714 0.0000000000000000 0.0000000000000000 + 0.3785714285714286 0.0000000000000000 0.0000000000000000 + 0.3857142857142857 0.0000000000000000 0.0000000000000000 + 0.3928571428571428 0.0000000000000000 0.0000000000000000 + 0.4000000000000000 0.0000000000000000 0.0000000000000000 + 0.4071428571428571 0.0000000000000000 0.0000000000000000 + 0.4142857142857143 0.0000000000000000 0.0000000000000000 + 0.4214285714285714 0.0000000000000000 0.0000000000000000 + 0.4285714285714285 0.0000000000000000 0.0000000000000000 + 0.4357142857142857 0.0000000000000000 0.0000000000000000 + 0.4428571428571428 0.0000000000000000 0.0000000000000000 + 0.4500000000000000 0.0000000000000000 0.0000000000000000 + 0.4571428571428571 0.0000000000000000 0.0000000000000000 + 0.4642857142857142 0.0000000000000000 0.0000000000000000 + 0.4714285714285714 0.0000000000000000 0.0000000000000000 + 0.4785714285714285 0.0000000000000000 0.0000000000000000 + 0.4857142857142857 0.0000000000000000 0.0000000000000000 + 0.4928571428571428 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.0102040816326531 0.0000000000000000 + 0.5000000000000000 0.0204081632653061 0.0000000000000000 + 0.5000000000000000 0.0306122448979592 0.0000000000000000 + 0.5000000000000000 0.0408163265306122 0.0000000000000000 + 0.5000000000000000 0.0510204081632653 0.0000000000000000 + 0.5000000000000000 0.0612244897959184 0.0000000000000000 + 0.5000000000000000 0.0714285714285714 0.0000000000000000 + 0.5000000000000000 0.0816326530612245 0.0000000000000000 + 0.5000000000000000 0.0918367346938775 0.0000000000000000 + 0.5000000000000000 0.1020408163265306 0.0000000000000000 + 0.5000000000000000 0.1122448979591837 0.0000000000000000 + 0.5000000000000000 0.1224489795918367 0.0000000000000000 + 0.5000000000000000 0.1326530612244898 0.0000000000000000 + 0.5000000000000000 0.1428571428571428 0.0000000000000000 + 0.5000000000000000 0.1530612244897959 0.0000000000000000 + 0.5000000000000000 0.1632653061224490 0.0000000000000000 + 0.5000000000000000 0.1734693877551020 0.0000000000000000 + 0.5000000000000000 0.1836734693877551 0.0000000000000000 + 0.5000000000000000 0.1938775510204082 0.0000000000000000 + 0.5000000000000000 0.2040816326530612 0.0000000000000000 + 0.5000000000000000 0.2142857142857143 0.0000000000000000 + 0.5000000000000000 0.2244897959183673 0.0000000000000000 + 0.5000000000000000 0.2346938775510204 0.0000000000000000 + 0.5000000000000000 0.2448979591836735 0.0000000000000000 + 0.5000000000000000 0.2551020408163265 0.0000000000000000 + 0.5000000000000000 0.2653061224489796 0.0000000000000000 + 0.5000000000000000 0.2755102040816326 0.0000000000000000 + 0.5000000000000000 0.2857142857142857 0.0000000000000000 + 0.5000000000000000 0.2959183673469388 0.0000000000000000 + 0.5000000000000000 0.3061224489795918 0.0000000000000000 + 0.5000000000000000 0.3163265306122449 0.0000000000000000 + 0.5000000000000000 0.3265306122448979 0.0000000000000000 + 0.5000000000000000 0.3367346938775510 0.0000000000000000 + 0.5000000000000000 0.3469387755102041 0.0000000000000000 + 0.5000000000000000 0.3571428571428571 0.0000000000000000 + 0.5000000000000000 0.3673469387755102 0.0000000000000000 + 0.5000000000000000 0.3775510204081632 0.0000000000000000 + 0.5000000000000000 0.3877551020408163 0.0000000000000000 + 0.5000000000000000 0.3979591836734693 0.0000000000000000 + 0.5000000000000000 0.4081632653061224 0.0000000000000000 + 0.5000000000000000 0.4183673469387755 0.0000000000000000 + 0.5000000000000000 0.4285714285714285 0.0000000000000000 + 0.5000000000000000 0.4387755102040816 0.0000000000000000 + 0.5000000000000000 0.4489795918367346 0.0000000000000000 + 0.5000000000000000 0.4591836734693877 0.0000000000000000 + 0.5000000000000000 0.4693877551020408 0.0000000000000000 + 0.5000000000000000 0.4795918367346939 0.0000000000000000 + 0.5000000000000000 0.4897959183673469 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.4928571428571429 0.5000000000000000 0.0000000000000000 + 0.4857142857142857 0.5000000000000000 0.0000000000000000 + 0.4785714285714286 0.5000000000000000 0.0000000000000000 + 0.4714285714285714 0.5000000000000000 0.0000000000000000 + 0.4642857142857143 0.5000000000000000 0.0000000000000000 + 0.4571428571428571 0.5000000000000000 0.0000000000000000 + 0.4500000000000000 0.5000000000000000 0.0000000000000000 + 0.4428571428571428 0.5000000000000000 0.0000000000000000 + 0.4357142857142857 0.5000000000000000 0.0000000000000000 + 0.4285714285714286 0.5000000000000000 0.0000000000000000 + 0.4214285714285714 0.5000000000000000 0.0000000000000000 + 0.4142857142857143 0.5000000000000000 0.0000000000000000 + 0.4071428571428571 0.5000000000000000 0.0000000000000000 + 0.4000000000000000 0.5000000000000000 0.0000000000000000 + 0.3928571428571428 0.5000000000000000 0.0000000000000000 + 0.3857142857142857 0.5000000000000000 0.0000000000000000 + 0.3785714285714286 0.5000000000000000 0.0000000000000000 + 0.3714285714285714 0.5000000000000000 0.0000000000000000 + 0.3642857142857143 0.5000000000000000 0.0000000000000000 + 0.3571428571428572 0.5000000000000000 0.0000000000000000 + 0.3500000000000000 0.5000000000000000 0.0000000000000000 + 0.3428571428571429 0.5000000000000000 0.0000000000000000 + 0.3357142857142857 0.5000000000000000 0.0000000000000000 + 0.3285714285714286 0.5000000000000000 0.0000000000000000 + 0.3214285714285714 0.5000000000000000 0.0000000000000000 + 0.3142857142857143 0.5000000000000000 0.0000000000000000 + 0.3071428571428572 0.5000000000000000 0.0000000000000000 + 0.3000000000000000 0.5000000000000000 0.0000000000000000 + 0.2928571428571429 0.5000000000000000 0.0000000000000000 + 0.2857142857142857 0.5000000000000000 0.0000000000000000 + 0.2785714285714286 0.5000000000000000 0.0000000000000000 + 0.2714285714285715 0.5000000000000000 0.0000000000000000 + 0.2642857142857143 0.5000000000000000 0.0000000000000000 + 0.2571428571428571 0.5000000000000000 0.0000000000000000 + 0.2500000000000000 0.5000000000000000 0.0000000000000000 + 0.2428571428571429 0.5000000000000000 0.0000000000000000 + 0.2357142857142857 0.5000000000000000 0.0000000000000000 + 0.2285714285714286 0.5000000000000000 0.0000000000000000 + 0.2214285714285714 0.5000000000000000 0.0000000000000000 + 0.2142857142857143 0.5000000000000000 0.0000000000000000 + 0.2071428571428571 0.5000000000000000 0.0000000000000000 + 0.2000000000000000 0.5000000000000000 0.0000000000000000 + 0.1928571428571429 0.5000000000000000 0.0000000000000000 + 0.1857142857142857 0.5000000000000000 0.0000000000000000 + 0.1785714285714286 0.5000000000000000 0.0000000000000000 + 0.1714285714285714 0.5000000000000000 0.0000000000000000 + 0.1642857142857143 0.5000000000000000 0.0000000000000000 + 0.1571428571428571 0.5000000000000000 0.0000000000000000 + 0.1500000000000000 0.5000000000000000 0.0000000000000000 + 0.1428571428571428 0.5000000000000000 0.0000000000000000 + 0.1357142857142857 0.5000000000000000 0.0000000000000000 + 0.1285714285714286 0.5000000000000000 0.0000000000000000 + 0.1214285714285714 0.5000000000000000 0.0000000000000000 + 0.1142857142857143 0.5000000000000000 0.0000000000000000 + 0.1071428571428572 0.5000000000000000 0.0000000000000000 + 0.1000000000000000 0.5000000000000000 0.0000000000000000 + 0.0928571428571429 0.5000000000000000 0.0000000000000000 + 0.0857142857142857 0.5000000000000000 0.0000000000000000 + 0.0785714285714286 0.5000000000000000 0.0000000000000000 + 0.0714285714285715 0.5000000000000000 0.0000000000000000 + 0.0642857142857143 0.5000000000000000 0.0000000000000000 + 0.0571428571428572 0.5000000000000000 0.0000000000000000 + 0.0500000000000000 0.5000000000000000 0.0000000000000000 + 0.0428571428571429 0.5000000000000000 0.0000000000000000 + 0.0357142857142858 0.5000000000000000 0.0000000000000000 + 0.0285714285714286 0.5000000000000000 0.0000000000000000 + 0.0214285714285715 0.5000000000000000 0.0000000000000000 + 0.0142857142857143 0.5000000000000000 0.0000000000000000 + 0.0071428571428572 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.4900000000000000 0.0000000000000000 + 0.0000000000000000 0.4800000000000000 0.0000000000000000 + 0.0000000000000000 0.4700000000000000 0.0000000000000000 + 0.0000000000000000 0.4600000000000000 0.0000000000000000 + 0.0000000000000000 0.4500000000000000 0.0000000000000000 + 0.0000000000000000 0.4400000000000000 0.0000000000000000 + 0.0000000000000000 0.4300000000000000 0.0000000000000000 + 0.0000000000000000 0.4200000000000000 0.0000000000000000 + 0.0000000000000000 0.4100000000000000 0.0000000000000000 + 0.0000000000000000 0.4000000000000000 0.0000000000000000 + 0.0000000000000000 0.3900000000000000 0.0000000000000000 + 0.0000000000000000 0.3800000000000000 0.0000000000000000 + 0.0000000000000000 0.3700000000000000 0.0000000000000000 + 0.0000000000000000 0.3600000000000000 0.0000000000000000 + 0.0000000000000000 0.3500000000000000 0.0000000000000000 + 0.0000000000000000 0.3400000000000000 0.0000000000000000 + 0.0000000000000000 0.3300000000000000 0.0000000000000000 + 0.0000000000000000 0.3200000000000000 0.0000000000000000 + 0.0000000000000000 0.3100000000000000 0.0000000000000000 + 0.0000000000000000 0.3000000000000000 0.0000000000000000 + 0.0000000000000000 0.2900000000000000 0.0000000000000000 + 0.0000000000000000 0.2800000000000000 0.0000000000000000 + 0.0000000000000000 0.2700000000000000 0.0000000000000000 + 0.0000000000000000 0.2600000000000000 0.0000000000000000 + 0.0000000000000000 0.2500000000000000 0.0000000000000000 + 0.0000000000000000 0.2400000000000000 0.0000000000000000 + 0.0000000000000000 0.2300000000000000 0.0000000000000000 + 0.0000000000000000 0.2200000000000000 0.0000000000000000 + 0.0000000000000000 0.2100000000000000 0.0000000000000000 + 0.0000000000000000 0.2000000000000000 0.0000000000000000 + 0.0000000000000000 0.1900000000000000 0.0000000000000000 + 0.0000000000000000 0.1800000000000000 0.0000000000000000 + 0.0000000000000000 0.1700000000000000 0.0000000000000000 + 0.0000000000000000 0.1600000000000000 0.0000000000000000 + 0.0000000000000000 0.1500000000000000 0.0000000000000000 + 0.0000000000000000 0.1400000000000000 0.0000000000000000 + 0.0000000000000000 0.1300000000000000 0.0000000000000000 + 0.0000000000000000 0.1200000000000000 0.0000000000000000 + 0.0000000000000000 0.1100000000000000 0.0000000000000000 + 0.0000000000000000 0.1000000000000000 0.0000000000000000 + 0.0000000000000000 0.0900000000000000 0.0000000000000000 + 0.0000000000000000 0.0800000000000000 0.0000000000000000 + 0.0000000000000000 0.0700000000000000 0.0000000000000000 + 0.0000000000000000 0.0600000000000000 0.0000000000000000 + 0.0000000000000000 0.0500000000000000 0.0000000000000000 + 0.0000000000000000 0.0400000000000000 0.0000000000000000 + 0.0000000000000000 0.0300000000000000 0.0000000000000000 + 0.0000000000000000 0.0200000000000000 0.0000000000000000 + 0.0000000000000000 0.0100000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + + + 5.3011796809999998 0.0000000000000000 + 0.0000000000000000 7.4970000020000001 + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2) + (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2) + + + + + + + + + + + + + .0000000000 .0000000000 -1.9928500005 + + + + + 1.000/2.000 1.000/2.000 .0000000000 + + + + + .0000000000 .0000000000 2.6505900006 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/out b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/out new file mode 100644 index 000000000..38958f33b --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/out @@ -0,0 +1,78 @@ + 5.3011796809999998 7.4970000020000001 5.3011796809999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive tetragonal + + + Point group of the Bravais lattice has 16 operations + + + Point group of the Bravais lattice has 16 operations +Symmetry element no. 2 incompatible with axis qss +Symmetry element no. 4 incompatible with axis qss +Symmetry element no. 6 incompatible with axis qss +Symmetry element no. 8 incompatible with axis qss +Symmetry element no. 9 incompatible with axis qss +Symmetry element no. 10 incompatible with axis qss +Symmetry element no. 11 incompatible with axis qss +Symmetry element no. 12 incompatible with axis qss +Symmetry element no. 13 incompatible with axis qss +Symmetry element no. 14 incompatible with axis qss +Symmetry element no. 15 incompatible with axis qss +Symmetry element no. 16 incompatible with axis qss + symmetry incompatible with Spin Spiral Axis [qss] + + + Atomic positions: + ----------------- + atom types = 3 + total = 3 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 -0.149825 0.000000 0.000000 -1.992850 1 + 0.500000 0.500000 0.000000 2.650590 3.748500 0.000000 2 + 0.000000 0.000000 0.199275 0.000000 0.000000 2.650590 3 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic + values accepted unchanged + 8 12 0 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.6398592 ifac,iside,orient for xvec + 2 -1 -0.2512253 ifac,iside,orient for xvec + 3 -1 -0.2211528 ifac,iside,orient for xvec + 4 -1 -0.3923956 ifac,iside,orient for xvec + 5 -1 -0.5453836 ifac,iside,orient for xvec + 6 -1 -0.0269274 ifac,iside,orient for xvec +Bravais lattice vectors + 5.301180 0.000000 0.000000 + 0.000000 7.497000 0.000000 + 0.000000 0.000000 12.420000 +reciprocal lattice vectors + 1.185243 0.000000 0.000000 + 0.000000 0.838093 0.000000 + 0.000000 0.000000 0.472378 + 8 12 0 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4375000 + -0.3125000 + -0.1875000 + -0.0625000 + 0.0625000 + 0.1875000 + 0.3125000 + 0.4375000 + 2 idim + -0.4583333 + -0.3750000 + -0.2916667 + -0.2083333 + -0.1250000 + -0.0416667 + 0.0416667 + 0.1250000 + 0.2083333 + 0.2916667 + 0.3750000 + 0.4583333 + 5.3011796809999998 7.4970000020000001 12.420000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + primitive orthorhombic diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/out.error b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/out.error new file mode 100644 index 000000000..8de8f62eb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59856 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/profile.config b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/scratch b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/scratch new file mode 100644 index 000000000..56a0dd9fe --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/scratch @@ -0,0 +1,16 @@ +A Fleur input generator calculation with aiida +&input cartesian=F film=T / +5.301179681 0.000000000 0.000000000 +0.000000000 7.497000002 0.000000000 +0.000000000 0.000000000 5.301179681 +1.0000000000 +1.000000000 1.000000000 1.000000000 +3 +26.123 0.0000000000 0.0000000000 -1.9928500005 123 +78 0.5000000000 0.5000000000 0.0000000000 +78 0.0000000000 0.0000000000 2.6505900006 +&qss 1.0 0.0 0.0 / +&atom element="Pt" lmax=6 / +&atom element="Fe" lmax=6 / +&comp kmax=3.2 / +&kpt div1=8 div2=12 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/shell.out b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/shell.out new file mode 100644 index 000000000..e3ffb0804 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/shell.out @@ -0,0 +1,23 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Film calculation but no reasonable dVac provided + Setting default for dVac + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Processing k-point string: grid=8,12,1 + Generating a k-point grid: 8 12 1 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Note: + Default k point paths for film band structures + are experimental. If the generated k point path + is not correct please specify it directly. + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 48 8 x 12 x 1 + path-2 PATH 240 g - X - S - Y - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/struct.xsf b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/struct.xsf new file mode 100644 index 000000000..65ccf7082 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/struct.xsf @@ -0,0 +1,10 @@ + SLAB + PRIMVEC +2.8052635 .0000000 .0000000 +.0000000 3.9672415 .0000000 +.0000000 .0000000 6.5723809 + PRIMCOORD + 3 1 + 26 .0000000 .0000000 -1.0545708 + 78 1.4026317 1.9836208 .0000000 + 78 .0000000 .0000000 1.4026318 diff --git a/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/usage.json b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/usage.json new file mode 100644 index 000000000..8017209ae --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-c6c2b50a422bc8726da37d27527d5a0f/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"07123896F78D4AA3", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":59856, + "VmSize":59812, + "VmHWM":8564, + "VmData":1428, + "VmStk":252, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/aiida.in b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/aiida.in new file mode 100644 index 000000000..646534d3d --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/aiida.in @@ -0,0 +1,17 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / + 0.000000000 5.181407817 5.181407817 + 5.181407817 0.000000000 5.181407817 + 5.181407817 5.181407817 0.000000000 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 2 + 14 0.0000000000 0.0000000000 0.0000000000 + 14 0.2500000000 0.2500000000 0.2500000000 +&atom + element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp + kmax=3.4 / +&kpt + div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/default.econfig b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/inp.xml b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/inp.xml new file mode 100644 index 000000000..a3d6080b2 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/inp.xml @@ -0,0 +1,690 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.1814078170000002 5.1814078170000002 + 5.1814078170000002 0.0000000000000000 5.1814078170000002 + 5.1814078170000002 5.1814078170000002 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/out b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/out new file mode 100644 index 000000000..218e22d44 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/out @@ -0,0 +1,80 @@ + 7.3276172069873722 7.3276172069873722 7.3276172069873722 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Atomic positions: + ----------------- + atom types = 1 + total = 2 + + lattice coordinates (scaled) Cartesian coordinates atom + -0.125000 -0.125000 -0.125000 -1.295352 -1.295352 -1.295352 1 + 0.125000 0.125000 0.125000 1.295352 1.295352 1.295352 2 + 7.3276172069873722 7.3276172069873722 7.3276172069873722 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic + values accepted unchanged + 10 10 10 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.5013025 ifac,iside,orient for xvec + 2 -1 -0.4109490 ifac,iside,orient for xvec + 3 -1 -0.0323627 ifac,iside,orient for xvec + 4 -1 -0.0334282 ifac,iside,orient for xvec + 5 -1 -0.0182587 ifac,iside,orient for xvec +Bravais lattice vectors + 0.000000 5.181408 5.181408 + 5.181408 0.000000 5.181408 + 5.181408 5.181408 0.000000 +reciprocal lattice vectors + -0.606320 0.606320 0.606320 + 0.606320 -0.606320 0.606320 + 0.606320 0.606320 -0.606320 + 10 10 10 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 2 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 3 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 7.3276172069873722 7.3276172069873722 7.3276172069873722 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/out.error b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/out.error new file mode 100644 index 000000000..e87f1df09 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59876 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/profile.config b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/scratch b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/scratch new file mode 100644 index 000000000..fc833c6dd --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/scratch @@ -0,0 +1,13 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / +0.000000000 5.181407817 5.181407817 +5.181407817 0.000000000 5.181407817 +5.181407817 5.181407817 0.000000000 +1.0000000000 +1.000000000 1.000000000 1.000000000 +2 +14 0.0000000000 0.0000000000 0.0000000000 +14 0.2500000000 0.2500000000 0.2500000000 +&atom element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp kmax=3.4 / +&kpt div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/shell.out b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/shell.out new file mode 100644 index 000000000..be954e2af --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/shell.out @@ -0,0 +1,17 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Found inversion center at finite position. + Shifting crystal by: + -0.1250000000 -0.1250000000 -0.1250000000 + + Processing k-point string: grid=10,10,10 + Generating a k-point grid: 10 10 10 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 110 10 x 10 x 10 + path-2 PATH 240 X - K - g - L - W - X - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/struct.xsf b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/struct.xsf new file mode 100644 index 000000000..722492fe5 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/struct.xsf @@ -0,0 +1,9 @@ + CRYSTAL + PRIMVEC +.0000000 2.7418829 2.7418829 +2.7418829 .0000000 2.7418829 +2.7418829 2.7418829 .0000000 + PRIMCOORD + 2 1 + 14 -.6854707 -.6854707 -.6854707 + 14 .6854707 .6854707 .6854707 diff --git a/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/usage.json b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/usage.json new file mode 100644 index 000000000..ea16d37c9 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-cfc90f5f68f8dd7054b94d0891e543e5/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"8B294BA461BE5A5B", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":59876, + "VmSize":59876, + "VmHWM":8424, + "VmData":1488, + "VmStk":256, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/aiida.in b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/aiida.in new file mode 100644 index 000000000..eb240c287 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/aiida.in @@ -0,0 +1,17 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / + 0.000000000 5.214729683 5.214729683 + 5.214729683 0.000000000 5.214729683 + 5.214729683 5.214729683 0.000000000 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 2 + 14 0.0000000000 0.0000000000 0.0000000000 + 14 0.2500000000 0.2500000000 0.2500000000 +&atom + element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp + kmax=3.4 / +&kpt + div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/default.econfig b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/default.econfig new file mode 100644 index 000000000..da60abedb --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/default.econfig @@ -0,0 +1,117 @@ +!This file contains the defaults of the electronic configuration used by inpgen +! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY +! TO MODIFY: +! - either specify a file 'econfig' in your calculation directory to overwrite +! - or to change the defaults permanently, change this file in the FLEUR-sources + +&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" / +&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" / + +&atom desc="Lithium (Li)" z=3 econfig="1s2|2s1" lo="" / +&atom desc="Beryllium (Be)" z=4 econfig="1s2|2s2" lo="" / +&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" / +&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" / +&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" / +&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" / +&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" / +&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="" / + +&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 2p" / +&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 2p" / +&atom desc="Aluminum (Al)" z=13 econfig="1s2 2s2 2p6|3s2 3p1" lo="" / +&atom desc="Silicon (Si)" z=14 econfig="1s2 2s2 2p6|3s2 3p2" lo="" / +&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2 2p6|3s2 3p3" lo="" / +&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" / +&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" / +&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" / + +&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 3p" / +&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 3p" / +&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p" / +&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p" / +&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p" / +&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p" / +&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p" / +&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p" / +&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d7" lo="3p" / +&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d8" lo="3p" / +&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6 3s2 3p6|4s1 3d10" lo="" / +&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10" lo="" / +&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p1" lo="" / +&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p2" lo="" / +&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p3" lo="" / +&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|4s2 3d10 4p4" lo="" / +&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p5" lo="" / +&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6" lo="" / + +&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 4p" / +&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 4p" / +&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p" / +&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p" / +&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p" / +&atom desc="Molybdenum (Mb)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p" / +&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p" / +&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d7" lo="4p" / +&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d8" lo="4p" / +&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 4d10" lo="4p" / +&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s1 4d10" lo="4p" / +&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10" lo="4p" / +&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p1" lo="4d" / +&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p2" lo="4d" / +&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p3" lo="4d" / +&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p4" lo="4d" / +&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p5" lo="4d" / +&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d" / + +&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s1" lo="5s 5p" / +&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2" lo="5s 5p" / +&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 5p" / +&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 5p" / +&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 5p" / +&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 5p" / +&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 5p" / +&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 5p" / +&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 5p" / +&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 5p" / +&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 5p" / +&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 5p" / +&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 5p" / +&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 5p" / +&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 5p" / +&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 5p" / +&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" / + +&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p 4f" / +&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p 4f" / +&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d4" lo="5s 5p" / +&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s2 5d5" lo="5s 5p" / +&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d6" lo="5p" / +&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d7" lo="5p" / +&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d9" lo="5p" / +&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s1 5d10" lo="5p" / +&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10" lo="5p" / +&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p1" lo="5d" / +&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14 5p6|6s2 5d10 6p2" lo="5d" / +&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p3" lo="5d" / +&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p4" lo="5d" / +&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p5" lo="5d" / +&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d" / + +&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s1" lo="6s 6p" / +&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2" lo="6s 6p" / + +&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d1" lo="6s 6p" / +&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 6d2" lo="6s 6p" / +&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f2 6d1" lo="6s 6p" / +&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f3 6d1" lo="6s 6p" / +&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f4 6d1" lo="6s 6p" / +&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f6" lo="6s 6p" / +&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7" lo="6s 6p" / +&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f7 6d1" lo="6s 6p" / +&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f9" lo="6s 6p" / +&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f10" lo="6s 6p" / +&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 6p" / +&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 6p" / +&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 6p" / +&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 6p" / +&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" / diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/inp.xml b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/inp.xml new file mode 100644 index 000000000..6de8e13d3 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/inp.xml @@ -0,0 +1,690 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 9.00/20.00 9.00/20.00 9.00/20.00 + 7.00/20.00 9.00/20.00 9.00/20.00 + 5.00/20.00 9.00/20.00 9.00/20.00 + 3.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 9.00/20.00 9.00/20.00 + 1.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 11.00/20.00 11.00/20.00 + 5.00/20.00 11.00/20.00 11.00/20.00 + 7.00/20.00 11.00/20.00 11.00/20.00 + 9.00/20.00 9.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 9.00/20.00 + 5.00/20.00 7.00/20.00 9.00/20.00 + 3.00/20.00 7.00/20.00 9.00/20.00 + 2.00/20.00 8.00/20.00 9.00/20.00 + 2.00/20.00 9.00/20.00 10.00/20.00 + 3.00/20.00 10.00/20.00 12.00/20.00 + 5.00/20.00 11.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 13.00/20.00 + 7.00/20.00 9.00/20.00 11.00/20.00 + 5.00/20.00 5.00/20.00 9.00/20.00 + 4.00/20.00 6.00/20.00 9.00/20.00 + 4.00/20.00 8.00/20.00 9.00/20.00 + 4.00/20.00 9.00/20.00 10.00/20.00 + 4.00/20.00 9.00/20.00 12.00/20.00 + 5.00/20.00 10.00/20.00 14.00/20.00 + 5.00/20.00 9.00/20.00 13.00/20.00 + 5.00/20.00 9.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 9.00/20.00 + 6.00/20.00 8.00/20.00 9.00/20.00 + 6.00/20.00 9.00/20.00 10.00/20.00 + 6.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 9.00/20.00 14.00/20.00 + 4.00/20.00 10.00/20.00 13.00/20.00 + 3.00/20.00 9.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 9.00/20.00 + 8.00/20.00 9.00/20.00 10.00/20.00 + 8.00/20.00 9.00/20.00 12.00/20.00 + 6.00/20.00 11.00/20.00 12.00/20.00 + 4.00/20.00 11.00/20.00 12.00/20.00 + 2.00/20.00 10.00/20.00 11.00/20.00 + 9.00/20.00 10.00/20.00 10.00/20.00 + 8.00/20.00 10.00/20.00 11.00/20.00 + 6.00/20.00 10.00/20.00 11.00/20.00 + 4.00/20.00 10.00/20.00 11.00/20.00 + 8.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 8.00/20.00 11.00/20.00 + 4.00/20.00 8.00/20.00 11.00/20.00 + 6.00/20.00 6.00/20.00 11.00/20.00 + 5.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 11.00/20.00 + 7.00/20.00 7.00/20.00 7.00/20.00 + 5.00/20.00 7.00/20.00 7.00/20.00 + 3.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 7.00/20.00 7.00/20.00 + 1.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 10.00/20.00 10.00/20.00 + 5.00/20.00 12.00/20.00 12.00/20.00 + 7.00/20.00 7.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 7.00/20.00 + 3.00/20.00 5.00/20.00 7.00/20.00 + 2.00/20.00 6.00/20.00 7.00/20.00 + 2.00/20.00 7.00/20.00 8.00/20.00 + 3.00/20.00 8.00/20.00 10.00/20.00 + 5.00/20.00 10.00/20.00 12.00/20.00 + 6.00/20.00 8.00/20.00 13.00/20.00 + 4.00/20.00 4.00/20.00 7.00/20.00 + 4.00/20.00 6.00/20.00 7.00/20.00 + 4.00/20.00 7.00/20.00 8.00/20.00 + 4.00/20.00 7.00/20.00 10.00/20.00 + 5.00/20.00 8.00/20.00 12.00/20.00 + 6.00/20.00 10.00/20.00 13.00/20.00 + 6.00/20.00 6.00/20.00 7.00/20.00 + 6.00/20.00 7.00/20.00 8.00/20.00 + 6.00/20.00 7.00/20.00 10.00/20.00 + 6.00/20.00 7.00/20.00 12.00/20.00 + 7.00/20.00 8.00/20.00 14.00/20.00 + 7.00/20.00 8.00/20.00 8.00/20.00 + 7.00/20.00 8.00/20.00 10.00/20.00 + 7.00/20.00 8.00/20.00 12.00/20.00 + 7.00/20.00 10.00/20.00 10.00/20.00 + 7.00/20.00 10.00/20.00 12.00/20.00 + 8.00/20.00 8.00/20.00 13.00/20.00 + 5.00/20.00 5.00/20.00 5.00/20.00 + 3.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 5.00/20.00 5.00/20.00 + 1.00/20.00 6.00/20.00 6.00/20.00 + 3.00/20.00 8.00/20.00 8.00/20.00 + 5.00/20.00 10.00/20.00 10.00/20.00 + 3.00/20.00 3.00/20.00 5.00/20.00 + 2.00/20.00 4.00/20.00 5.00/20.00 + 2.00/20.00 5.00/20.00 6.00/20.00 + 3.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 10.00/20.00 + 4.00/20.00 4.00/20.00 5.00/20.00 + 4.00/20.00 5.00/20.00 6.00/20.00 + 4.00/20.00 5.00/20.00 8.00/20.00 + 5.00/20.00 6.00/20.00 10.00/20.00 + 5.00/20.00 6.00/20.00 6.00/20.00 + 5.00/20.00 6.00/20.00 8.00/20.00 + 5.00/20.00 8.00/20.00 8.00/20.00 + 3.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 3.00/20.00 3.00/20.00 + 1.00/20.00 4.00/20.00 4.00/20.00 + 3.00/20.00 6.00/20.00 6.00/20.00 + 2.00/20.00 2.00/20.00 3.00/20.00 + 2.00/20.00 3.00/20.00 4.00/20.00 + 3.00/20.00 4.00/20.00 6.00/20.00 + 3.00/20.00 4.00/20.00 4.00/20.00 + 1.00/20.00 1.00/20.00 1.00/20.00 + 1.00/20.00 2.00/20.00 2.00/20.00 + + + 0.5000000000000000 0.5000000000000000 1.0000000000000000 + 0.4934210526315789 0.4934210526315789 0.9868421052631579 + 0.4868421052631579 0.4868421052631579 0.9736842105263158 + 0.4802631578947368 0.4802631578947368 0.9605263157894737 + 0.4736842105263158 0.4736842105263158 0.9473684210526316 + 0.4671052631578947 0.4671052631578947 0.9342105263157895 + 0.4605263157894737 0.4605263157894737 0.9210526315789473 + 0.4539473684210527 0.4539473684210527 0.9078947368421053 + 0.4473684210526316 0.4473684210526316 0.8947368421052632 + 0.4407894736842105 0.4407894736842105 0.8815789473684210 + 0.4342105263157895 0.4342105263157895 0.8684210526315790 + 0.4276315789473684 0.4276315789473684 0.8552631578947368 + 0.4210526315789473 0.4210526315789473 0.8421052631578947 + 0.4144736842105263 0.4144736842105263 0.8289473684210527 + 0.4078947368421053 0.4078947368421053 0.8157894736842105 + 0.4013157894736842 0.4013157894736842 0.8026315789473684 + 0.3947368421052632 0.3947368421052632 0.7894736842105263 + 0.3881578947368421 0.3881578947368421 0.7763157894736843 + 0.3815789473684211 0.3815789473684211 0.7631578947368421 + 0.3750000000000000 0.3750000000000000 0.7500000000000000 + 0.3683035714285715 0.3683035714285715 0.7366071428571429 + 0.3616071428571428 0.3616071428571428 0.7232142857142857 + 0.3549107142857143 0.3549107142857143 0.7098214285714286 + 0.3482142857142857 0.3482142857142857 0.6964285714285714 + 0.3415178571428572 0.3415178571428572 0.6830357142857143 + 0.3348214285714286 0.3348214285714286 0.6696428571428572 + 0.3281250000000000 0.3281250000000000 0.6562500000000000 + 0.3214285714285715 0.3214285714285715 0.6428571428571429 + 0.3147321428571428 0.3147321428571428 0.6294642857142857 + 0.3080357142857143 0.3080357142857143 0.6160714285714286 + 0.3013392857142857 0.3013392857142857 0.6026785714285714 + 0.2946428571428572 0.2946428571428572 0.5892857142857143 + 0.2879464285714286 0.2879464285714286 0.5758928571428572 + 0.2812500000000000 0.2812500000000000 0.5625000000000000 + 0.2745535714285715 0.2745535714285715 0.5491071428571429 + 0.2678571428571428 0.2678571428571428 0.5357142857142857 + 0.2611607142857143 0.2611607142857143 0.5223214285714286 + 0.2544642857142857 0.2544642857142857 0.5089285714285714 + 0.2477678571428572 0.2477678571428572 0.4955357142857143 + 0.2410714285714286 0.2410714285714286 0.4821428571428572 + 0.2343750000000000 0.2343750000000000 0.4687500000000000 + 0.2276785714285714 0.2276785714285714 0.4553571428571428 + 0.2209821428571429 0.2209821428571429 0.4419642857142858 + 0.2142857142857143 0.2142857142857143 0.4285714285714286 + 0.2075892857142857 0.2075892857142857 0.4151785714285715 + 0.2008928571428572 0.2008928571428572 0.4017857142857143 + 0.1941964285714286 0.1941964285714286 0.3883928571428572 + 0.1875000000000000 0.1875000000000000 0.3750000000000000 + 0.1808035714285715 0.1808035714285715 0.3616071428571429 + 0.1741071428571429 0.1741071428571429 0.3482142857142858 + 0.1674107142857143 0.1674107142857143 0.3348214285714286 + 0.1607142857142857 0.1607142857142857 0.3214285714285715 + 0.1540178571428572 0.1540178571428572 0.3080357142857143 + 0.1473214285714286 0.1473214285714286 0.2946428571428572 + 0.1406250000000000 0.1406250000000000 0.2812500000000000 + 0.1339285714285715 0.1339285714285715 0.2678571428571429 + 0.1272321428571429 0.1272321428571429 0.2544642857142858 + 0.1205357142857143 0.1205357142857143 0.2410714285714286 + 0.1138392857142858 0.1138392857142858 0.2276785714285715 + 0.1071428571428572 0.1071428571428572 0.2142857142857143 + 0.1004464285714286 0.1004464285714286 0.2008928571428572 + 0.0937500000000000 0.0937500000000000 0.1875000000000000 + 0.0870535714285715 0.0870535714285715 0.1741071428571429 + 0.0803571428571428 0.0803571428571428 0.1607142857142857 + 0.0736607142857143 0.0736607142857143 0.1473214285714286 + 0.0669642857142858 0.0669642857142858 0.1339285714285715 + 0.0602678571428572 0.0602678571428572 0.1205357142857143 + 0.0535714285714286 0.0535714285714286 0.1071428571428572 + 0.0468750000000000 0.0468750000000000 0.0937500000000000 + 0.0401785714285715 0.0401785714285715 0.0803571428571429 + 0.0334821428571428 0.0334821428571428 0.0669642857142857 + 0.0267857142857143 0.0267857142857143 0.0535714285714286 + 0.0200892857142858 0.0200892857142858 0.0401785714285715 + 0.0133928571428572 0.0133928571428572 0.0267857142857143 + 0.0066964285714286 0.0066964285714286 0.0133928571428572 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0108695652173913 0.0108695652173913 0.0108695652173913 + 0.0217391304347826 0.0217391304347826 0.0217391304347826 + 0.0326086956521739 0.0326086956521739 0.0326086956521739 + 0.0434782608695652 0.0434782608695652 0.0434782608695652 + 0.0543478260869565 0.0543478260869565 0.0543478260869565 + 0.0652173913043478 0.0652173913043478 0.0652173913043478 + 0.0760869565217391 0.0760869565217391 0.0760869565217391 + 0.0869565217391304 0.0869565217391304 0.0869565217391304 + 0.0978260869565217 0.0978260869565217 0.0978260869565217 + 0.1086956521739130 0.1086956521739130 0.1086956521739130 + 0.1195652173913044 0.1195652173913044 0.1195652173913044 + 0.1304347826086956 0.1304347826086956 0.1304347826086956 + 0.1413043478260869 0.1413043478260869 0.1413043478260869 + 0.1521739130434783 0.1521739130434783 0.1521739130434783 + 0.1630434782608696 0.1630434782608696 0.1630434782608696 + 0.1739130434782609 0.1739130434782609 0.1739130434782609 + 0.1847826086956522 0.1847826086956522 0.1847826086956522 + 0.1956521739130435 0.1956521739130435 0.1956521739130435 + 0.2065217391304348 0.2065217391304348 0.2065217391304348 + 0.2173913043478261 0.2173913043478261 0.2173913043478261 + 0.2282608695652174 0.2282608695652174 0.2282608695652174 + 0.2391304347826087 0.2391304347826087 0.2391304347826087 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + 0.2608695652173913 0.2608695652173913 0.2608695652173913 + 0.2717391304347826 0.2717391304347826 0.2717391304347826 + 0.2826086956521739 0.2826086956521739 0.2826086956521739 + 0.2934782608695652 0.2934782608695652 0.2934782608695652 + 0.3043478260869565 0.3043478260869565 0.3043478260869565 + 0.3152173913043478 0.3152173913043478 0.3152173913043478 + 0.3260869565217391 0.3260869565217391 0.3260869565217391 + 0.3369565217391304 0.3369565217391304 0.3369565217391304 + 0.3478260869565217 0.3478260869565217 0.3478260869565217 + 0.3586956521739130 0.3586956521739130 0.3586956521739130 + 0.3695652173913043 0.3695652173913043 0.3695652173913043 + 0.3804347826086956 0.3804347826086956 0.3804347826086956 + 0.3913043478260869 0.3913043478260869 0.3913043478260869 + 0.4021739130434783 0.4021739130434783 0.4021739130434783 + 0.4130434782608696 0.4130434782608696 0.4130434782608696 + 0.4239130434782609 0.4239130434782609 0.4239130434782609 + 0.4347826086956522 0.4347826086956522 0.4347826086956522 + 0.4456521739130435 0.4456521739130435 0.4456521739130435 + 0.4565217391304348 0.4565217391304348 0.4565217391304348 + 0.4673913043478261 0.4673913043478261 0.4673913043478261 + 0.4782608695652174 0.4782608695652174 0.4782608695652174 + 0.4891304347826087 0.4891304347826087 0.4891304347826087 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.4934210526315789 0.5065789473684210 + 0.5000000000000000 0.4868421052631579 0.5131578947368421 + 0.5000000000000000 0.4802631578947368 0.5197368421052632 + 0.5000000000000000 0.4736842105263158 0.5263157894736842 + 0.5000000000000000 0.4671052631578947 0.5328947368421053 + 0.5000000000000000 0.4605263157894737 0.5394736842105263 + 0.5000000000000000 0.4539473684210527 0.5460526315789473 + 0.5000000000000000 0.4473684210526316 0.5526315789473684 + 0.5000000000000000 0.4407894736842105 0.5592105263157895 + 0.5000000000000000 0.4342105263157895 0.5657894736842105 + 0.5000000000000000 0.4276315789473684 0.5723684210526316 + 0.5000000000000000 0.4210526315789473 0.5789473684210527 + 0.5000000000000000 0.4144736842105263 0.5855263157894737 + 0.5000000000000000 0.4078947368421053 0.5921052631578947 + 0.5000000000000000 0.4013157894736842 0.5986842105263158 + 0.5000000000000000 0.3947368421052632 0.6052631578947368 + 0.5000000000000000 0.3881578947368421 0.6118421052631579 + 0.5000000000000000 0.3815789473684211 0.6184210526315790 + 0.5000000000000000 0.3750000000000000 0.6250000000000000 + 0.5000000000000000 0.3684210526315790 0.6315789473684210 + 0.5000000000000000 0.3618421052631579 0.6381578947368420 + 0.5000000000000000 0.3552631578947368 0.6447368421052632 + 0.5000000000000000 0.3486842105263158 0.6513157894736842 + 0.5000000000000000 0.3421052631578947 0.6578947368421053 + 0.5000000000000000 0.3355263157894737 0.6644736842105263 + 0.5000000000000000 0.3289473684210527 0.6710526315789473 + 0.5000000000000000 0.3223684210526316 0.6776315789473684 + 0.5000000000000000 0.3157894736842105 0.6842105263157895 + 0.5000000000000000 0.3092105263157895 0.6907894736842105 + 0.5000000000000000 0.3026315789473684 0.6973684210526316 + 0.5000000000000000 0.2960526315789473 0.7039473684210527 + 0.5000000000000000 0.2894736842105263 0.7105263157894737 + 0.5000000000000000 0.2828947368421053 0.7171052631578947 + 0.5000000000000000 0.2763157894736842 0.7236842105263157 + 0.5000000000000000 0.2697368421052632 0.7302631578947368 + 0.5000000000000000 0.2631578947368421 0.7368421052631579 + 0.5000000000000000 0.2565789473684211 0.7434210526315790 + 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 0.5000000000000000 0.2407407407407408 0.7407407407407407 + 0.5000000000000000 0.2314814814814815 0.7314814814814815 + 0.5000000000000000 0.2222222222222222 0.7222222222222222 + 0.5000000000000000 0.2129629629629630 0.7129629629629630 + 0.5000000000000000 0.2037037037037037 0.7037037037037037 + 0.5000000000000000 0.1944444444444444 0.6944444444444444 + 0.5000000000000000 0.1851851851851852 0.6851851851851852 + 0.5000000000000000 0.1759259259259259 0.6759259259259259 + 0.5000000000000000 0.1666666666666667 0.6666666666666666 + 0.5000000000000000 0.1574074074074074 0.6574074074074074 + 0.5000000000000000 0.1481481481481481 0.6481481481481481 + 0.5000000000000000 0.1388888888888889 0.6388888888888888 + 0.5000000000000000 0.1296296296296297 0.6296296296296297 + 0.5000000000000000 0.1203703703703704 0.6203703703703703 + 0.5000000000000000 0.1111111111111111 0.6111111111111112 + 0.5000000000000000 0.1018518518518519 0.6018518518518519 + 0.5000000000000000 0.0925925925925926 0.5925925925925926 + 0.5000000000000000 0.0833333333333333 0.5833333333333334 + 0.5000000000000000 0.0740740740740741 0.5740740740740741 + 0.5000000000000000 0.0648148148148148 0.5648148148148149 + 0.5000000000000000 0.0555555555555556 0.5555555555555556 + 0.5000000000000000 0.0462962962962963 0.5462962962962963 + 0.5000000000000000 0.0370370370370370 0.5370370370370370 + 0.5000000000000000 0.0277777777777778 0.5277777777777778 + 0.5000000000000000 0.0185185185185185 0.5185185185185186 + 0.5000000000000000 0.0092592592592593 0.5092592592592593 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.4905660377358491 0.0000000000000000 0.4905660377358491 + 0.4811320754716981 0.0000000000000000 0.4811320754716981 + 0.4716981132075472 0.0000000000000000 0.4716981132075472 + 0.4622641509433962 0.0000000000000000 0.4622641509433962 + 0.4528301886792453 0.0000000000000000 0.4528301886792453 + 0.4433962264150944 0.0000000000000000 0.4433962264150944 + 0.4339622641509434 0.0000000000000000 0.4339622641509434 + 0.4245283018867925 0.0000000000000000 0.4245283018867925 + 0.4150943396226415 0.0000000000000000 0.4150943396226415 + 0.4056603773584906 0.0000000000000000 0.4056603773584906 + 0.3962264150943396 0.0000000000000000 0.3962264150943396 + 0.3867924528301887 0.0000000000000000 0.3867924528301887 + 0.3773584905660378 0.0000000000000000 0.3773584905660378 + 0.3679245283018868 0.0000000000000000 0.3679245283018868 + 0.3584905660377359 0.0000000000000000 0.3584905660377359 + 0.3490566037735849 0.0000000000000000 0.3490566037735849 + 0.3396226415094340 0.0000000000000000 0.3396226415094340 + 0.3301886792452831 0.0000000000000000 0.3301886792452831 + 0.3207547169811321 0.0000000000000000 0.3207547169811321 + 0.3113207547169812 0.0000000000000000 0.3113207547169812 + 0.3018867924528302 0.0000000000000000 0.3018867924528302 + 0.2924528301886793 0.0000000000000000 0.2924528301886793 + 0.2830188679245284 0.0000000000000000 0.2830188679245284 + 0.2735849056603774 0.0000000000000000 0.2735849056603774 + 0.2641509433962264 0.0000000000000000 0.2641509433962264 + 0.2547169811320755 0.0000000000000000 0.2547169811320755 + 0.2452830188679245 0.0000000000000000 0.2452830188679245 + 0.2358490566037736 0.0000000000000000 0.2358490566037736 + 0.2264150943396226 0.0000000000000000 0.2264150943396226 + 0.2169811320754717 0.0000000000000000 0.2169811320754717 + 0.2075471698113208 0.0000000000000000 0.2075471698113208 + 0.1981132075471698 0.0000000000000000 0.1981132075471698 + 0.1886792452830189 0.0000000000000000 0.1886792452830189 + 0.1792452830188679 0.0000000000000000 0.1792452830188679 + 0.1698113207547170 0.0000000000000000 0.1698113207547170 + 0.1603773584905661 0.0000000000000000 0.1603773584905661 + 0.1509433962264151 0.0000000000000000 0.1509433962264151 + 0.1415094339622642 0.0000000000000000 0.1415094339622642 + 0.1320754716981132 0.0000000000000000 0.1320754716981132 + 0.1226415094339623 0.0000000000000000 0.1226415094339623 + 0.1132075471698114 0.0000000000000000 0.1132075471698114 + 0.1037735849056604 0.0000000000000000 0.1037735849056604 + 0.0943396226415095 0.0000000000000000 0.0943396226415095 + 0.0849056603773585 0.0000000000000000 0.0849056603773585 + 0.0754716981132076 0.0000000000000000 0.0754716981132076 + 0.0660377358490566 0.0000000000000000 0.0660377358490566 + 0.0566037735849057 0.0000000000000000 0.0566037735849057 + 0.0471698113207547 0.0000000000000000 0.0471698113207547 + 0.0377358490566038 0.0000000000000000 0.0377358490566038 + 0.0283018867924528 0.0000000000000000 0.0283018867924528 + 0.0188679245283019 0.0000000000000000 0.0188679245283019 + 0.0094339622641509 0.0000000000000000 0.0094339622641509 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 1 .0000000000 + 0 1 0 .0000000000 + 1 0 0 .0000000000 + + + 1 1 1 .5000000000 + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + + + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + + + 0 0 1 .0000000000 + 1 0 0 .0000000000 + 0 1 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + -1 0 0 .0000000000 + 1 1 1 .5000000000 + 0 -1 0 .0000000000 + + + 0 1 0 .0000000000 + 0 0 1 .0000000000 + 1 0 0 .0000000000 + + + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + -1 0 0 .0000000000 + + + 1 0 0 .0000000000 + 0 0 1 .0000000000 + 0 1 0 .0000000000 + + + 1 0 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 -1 -1 .5000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + 1 1 1 .5000000000 + + + -1 -1 -1 .5000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 -1 -1 .5000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 0 -1 .0000000000 + 0 -1 0 .0000000000 + 1 1 1 .5000000000 + + + 0 0 -1 .0000000000 + -1 0 0 .0000000000 + 1 1 1 .5000000000 + + + + + 0.0000000000000000 5.2147296829999998 5.2147296829999998 + 5.2147296829999998 0.0000000000000000 5.2147296829999998 + 5.2147296829999998 5.2147296829999998 0.0000000000000000 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) + (3s1/2) (3p1/2) (3p3/2) + + + + + + + + + + + -1.000/8.000 -1.000/8.000 -1.000/8.000 + 1.000/8.000 1.000/8.000 1.000/8.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/out b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/out new file mode 100644 index 000000000..5a03dd942 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/out @@ -0,0 +1,80 @@ + 7.3747414418081503 7.3747414418081503 7.3747414418081503 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Point group of the Bravais lattice has 48 operations + + + Atomic positions: + ----------------- + atom types = 1 + total = 2 + + lattice coordinates (scaled) Cartesian coordinates atom + -0.125000 -0.125000 -0.125000 -1.303682 -1.303682 -1.303682 1 + 0.125000 0.125000 0.125000 1.303682 1.303682 1.303682 2 + 7.3747414418081503 7.3747414418081503 7.3747414418081503 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic + values accepted unchanged + 10 10 10 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.4980992 ifac,iside,orient for xvec + 2 -1 -0.4083231 ifac,iside,orient for xvec + 3 -1 -0.0321559 ifac,iside,orient for xvec + 4 -1 -0.0332146 ifac,iside,orient for xvec + 5 -1 -0.0181421 ifac,iside,orient for xvec +Bravais lattice vectors + 0.000000 5.214730 5.214730 + 5.214730 0.000000 5.214730 + 5.214730 5.214730 0.000000 +reciprocal lattice vectors + -0.602446 0.602446 0.602446 + 0.602446 -0.602446 0.602446 + 0.602446 0.602446 -0.602446 + 10 10 10 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 2 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 3 idim + -0.4500000 + -0.3500000 + -0.2500000 + -0.1500000 + -0.0500000 + 0.0500000 + 0.1500000 + 0.2500000 + 0.3500000 + 0.4500000 + 7.3747414418081503 7.3747414418081503 7.3747414418081503 0.50000000000000000 0.50000000000000000 0.50000000000000000 + face centered cubic diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/out.error b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/out.error new file mode 100644 index 000000000..e60a0574d --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59872 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/profile.config b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/profile.config new file mode 100644 index 000000000..3923fb911 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/profile.config @@ -0,0 +1,4 @@ +&profile name="fast" kmax=4.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="moderate" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" / +&profile name="precise" kmax=5.5 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" / +&profile name="oxides_validation" kmax=5.0 rmtFactor=0.92 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" / diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/scratch b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/scratch new file mode 100644 index 000000000..001eb090d --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/scratch @@ -0,0 +1,13 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / +0.000000000 5.214729683 5.214729683 +5.214729683 0.000000000 5.214729683 +5.214729683 5.214729683 0.000000000 +1.0000000000 +1.000000000 1.000000000 1.000000000 +2 +14 0.0000000000 0.0000000000 0.0000000000 +14 0.2500000000 0.2500000000 0.2500000000 +&atom element="Si" jri=981 lmax=8 lnonsph=6 rmt=2.1 / +&comp kmax=3.4 / +&kpt div1=10 div2=10 div3=10 tkb=0.0005 / diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/shell.out b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/shell.out new file mode 100644 index 000000000..be954e2af --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/shell.out @@ -0,0 +1,17 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Found inversion center at finite position. + Shifting crystal by: + -0.1250000000 -0.1250000000 -0.1250000000 + + Processing k-point string: grid=10,10,10 + Generating a k-point grid: 10 10 10 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 110 10 x 10 x 10 + path-2 PATH 240 X - K - g - L - W - X - g + ================================================================================ diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/struct.xsf b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/struct.xsf new file mode 100644 index 000000000..ccb852dac --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/struct.xsf @@ -0,0 +1,9 @@ + CRYSTAL + PRIMVEC +.0000000 2.7595161 2.7595161 +2.7595161 .0000000 2.7595161 +2.7595161 2.7595161 .0000000 + PRIMCOORD + 2 1 + 14 -.6898790 -.6898790 -.6898790 + 14 .6898790 .6898790 .6898790 diff --git a/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/usage.json b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/usage.json new file mode 100644 index 000000000..8b69598f6 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-dc20ade350bdf83ca6caa519a96c1d56/usage.json @@ -0,0 +1,15 @@ +{ + "url":"www.flapw.de/collect.pl", + "calculation-id":"D486B059B0A03816", + "data": { + "cpu_model":"49", + "cpu_modelname":"AMD EPYC 7502P 32-Core Processor", + "VmPeak":59872, + "VmSize":59872, + "VmHWM":8556, + "VmData":1488, + "VmStk":252, + "VmExe":9724, + "VmSwap":0 + } +} diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/_scheduler-stderr.txt b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/_scheduler-stdout.txt b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/aiida.in b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/aiida.in new file mode 100644 index 000000000..615a730c5 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/aiida.in @@ -0,0 +1,21 @@ +A Fleur input generator calculation with aiida +&input cartesian=F / + 9.387970416 0.000000000 0.000000000 + -4.693985208 8.130220871 0.000000000 + 0.000000000 0.000000000 7.488795661 + 1.0000000000 + 1.000000000 1.000000000 1.000000000 + + 6 + 39 0.0000000000 0.0000000000 0.0000000000 + 27 0.3333333333 0.6666666667 0.0000000000 + 27 0.6666666667 0.3333333333 0.0000000000 + 27 0.0000000000 0.5000000000 0.5000000000 + 27 0.5000000000 0.0000000000 0.5000000000 + 27 0.5000000000 0.5000000000 0.5000000000 +&comp + gmax=7.0 gmaxxc=7.0 kmax=3.0 / +&exco + xctyp="vwn" / +&kpt + div1=1 div2=1 div3=1 / diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/inp.xml b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/inp.xml new file mode 100644 index 000000000..0ac633038 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/inp.xml @@ -0,0 +1,493 @@ + + + + A Fleur input generator calculation with aiida + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + + + + + + + + + + + + 0.00/2.00 0.00/2.00 0.00/2.00 + + + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0135135135135135 0.0000000000000000 + 0.0000000000000000 0.0270270270270270 0.0000000000000000 + 0.0000000000000000 0.0405405405405405 0.0000000000000000 + 0.0000000000000000 0.0540540540540541 0.0000000000000000 + 0.0000000000000000 0.0675675675675676 0.0000000000000000 + 0.0000000000000000 0.0810810810810811 0.0000000000000000 + 0.0000000000000000 0.0945945945945946 0.0000000000000000 + 0.0000000000000000 0.1081081081081081 0.0000000000000000 + 0.0000000000000000 0.1216216216216216 0.0000000000000000 + 0.0000000000000000 0.1351351351351351 0.0000000000000000 + 0.0000000000000000 0.1486486486486487 0.0000000000000000 + 0.0000000000000000 0.1621621621621622 0.0000000000000000 + 0.0000000000000000 0.1756756756756757 0.0000000000000000 + 0.0000000000000000 0.1891891891891892 0.0000000000000000 + 0.0000000000000000 0.2027027027027027 0.0000000000000000 + 0.0000000000000000 0.2162162162162162 0.0000000000000000 + 0.0000000000000000 0.2297297297297297 0.0000000000000000 + 0.0000000000000000 0.2432432432432433 0.0000000000000000 + 0.0000000000000000 0.2567567567567568 0.0000000000000000 + 0.0000000000000000 0.2702702702702703 0.0000000000000000 + 0.0000000000000000 0.2837837837837838 0.0000000000000000 + 0.0000000000000000 0.2972972972972973 0.0000000000000000 + 0.0000000000000000 0.3108108108108109 0.0000000000000000 + 0.0000000000000000 0.3243243243243243 0.0000000000000000 + 0.0000000000000000 0.3378378378378378 0.0000000000000000 + 0.0000000000000000 0.3513513513513514 0.0000000000000000 + 0.0000000000000000 0.3648648648648649 0.0000000000000000 + 0.0000000000000000 0.3783783783783784 0.0000000000000000 + 0.0000000000000000 0.3918918918918919 0.0000000000000000 + 0.0000000000000000 0.4054054054054054 0.0000000000000000 + 0.0000000000000000 0.4189189189189190 0.0000000000000000 + 0.0000000000000000 0.4324324324324325 0.0000000000000000 + 0.0000000000000000 0.4459459459459459 0.0000000000000000 + 0.0000000000000000 0.4594594594594595 0.0000000000000000 + 0.0000000000000000 0.4729729729729730 0.0000000000000000 + 0.0000000000000000 0.4864864864864865 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0158730158730159 0.4920634920634920 0.0000000000000000 + 0.0317460317460317 0.4841269841269841 0.0000000000000000 + 0.0476190476190476 0.4761904761904762 0.0000000000000000 + 0.0634920634920635 0.4682539682539683 0.0000000000000000 + 0.0793650793650794 0.4603174603174603 0.0000000000000000 + 0.0952380952380952 0.4523809523809524 0.0000000000000000 + 0.1111111111111111 0.4444444444444444 0.0000000000000000 + 0.1269841269841270 0.4365079365079365 0.0000000000000000 + 0.1428571428571428 0.4285714285714285 0.0000000000000000 + 0.1587301587301587 0.4206349206349206 0.0000000000000000 + 0.1746031746031746 0.4126984126984127 0.0000000000000000 + 0.1904761904761905 0.4047619047619048 0.0000000000000000 + 0.2063492063492063 0.3968253968253968 0.0000000000000000 + 0.2222222222222222 0.3888888888888888 0.0000000000000000 + 0.2380952380952381 0.3809523809523809 0.0000000000000000 + 0.2539682539682540 0.3730158730158730 0.0000000000000000 + 0.2698412698412698 0.3650793650793651 0.0000000000000000 + 0.2857142857142857 0.3571428571428571 0.0000000000000000 + 0.3015873015873016 0.3492063492063492 0.0000000000000000 + 0.3174603174603174 0.3412698412698413 0.0000000000000000 + 0.3333333333333333 0.3333333333333333 0.0000000000000000 + 0.3253968253968254 0.3253968253968254 0.0000000000000000 + 0.3174603174603174 0.3174603174603174 0.0000000000000000 + 0.3095238095238095 0.3095238095238095 0.0000000000000000 + 0.3015873015873016 0.3015873015873016 0.0000000000000000 + 0.2936507936507936 0.2936507936507936 0.0000000000000000 + 0.2857142857142857 0.2857142857142857 0.0000000000000000 + 0.2777777777777778 0.2777777777777778 0.0000000000000000 + 0.2698412698412698 0.2698412698412698 0.0000000000000000 + 0.2619047619047619 0.2619047619047619 0.0000000000000000 + 0.2539682539682540 0.2539682539682540 0.0000000000000000 + 0.2460317460317460 0.2460317460317460 0.0000000000000000 + 0.2380952380952381 0.2380952380952381 0.0000000000000000 + 0.2301587301587301 0.2301587301587301 0.0000000000000000 + 0.2222222222222222 0.2222222222222222 0.0000000000000000 + 0.2142857142857143 0.2142857142857143 0.0000000000000000 + 0.2063492063492063 0.2063492063492063 0.0000000000000000 + 0.1984126984126984 0.1984126984126984 0.0000000000000000 + 0.1904761904761905 0.1904761904761905 0.0000000000000000 + 0.1825396825396825 0.1825396825396825 0.0000000000000000 + 0.1746031746031746 0.1746031746031746 0.0000000000000000 + 0.1666666666666667 0.1666666666666667 0.0000000000000000 + 0.1587301587301587 0.1587301587301587 0.0000000000000000 + 0.1507936507936508 0.1507936507936508 0.0000000000000000 + 0.1428571428571428 0.1428571428571428 0.0000000000000000 + 0.1349206349206349 0.1349206349206349 0.0000000000000000 + 0.1269841269841270 0.1269841269841270 0.0000000000000000 + 0.1190476190476190 0.1190476190476190 0.0000000000000000 + 0.1111111111111111 0.1111111111111111 0.0000000000000000 + 0.1031746031746032 0.1031746031746032 0.0000000000000000 + 0.0952380952380952 0.0952380952380952 0.0000000000000000 + 0.0873015873015873 0.0873015873015873 0.0000000000000000 + 0.0793650793650794 0.0793650793650794 0.0000000000000000 + 0.0714285714285715 0.0714285714285715 0.0000000000000000 + 0.0634920634920635 0.0634920634920635 0.0000000000000000 + 0.0555555555555555 0.0555555555555555 0.0000000000000000 + 0.0476190476190476 0.0476190476190476 0.0000000000000000 + 0.0396825396825397 0.0396825396825397 0.0000000000000000 + 0.0317460317460317 0.0317460317460317 0.0000000000000000 + 0.0238095238095238 0.0238095238095238 0.0000000000000000 + 0.0158730158730159 0.0158730158730159 0.0000000000000000 + 0.0079365079365080 0.0079365079365080 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0125000000000000 + 0.0000000000000000 0.0000000000000000 0.0250000000000000 + 0.0000000000000000 0.0000000000000000 0.0375000000000000 + 0.0000000000000000 0.0000000000000000 0.0500000000000000 + 0.0000000000000000 0.0000000000000000 0.0625000000000000 + 0.0000000000000000 0.0000000000000000 0.0750000000000000 + 0.0000000000000000 0.0000000000000000 0.0875000000000000 + 0.0000000000000000 0.0000000000000000 0.1000000000000000 + 0.0000000000000000 0.0000000000000000 0.1125000000000000 + 0.0000000000000000 0.0000000000000000 0.1250000000000000 + 0.0000000000000000 0.0000000000000000 0.1375000000000000 + 0.0000000000000000 0.0000000000000000 0.1500000000000000 + 0.0000000000000000 0.0000000000000000 0.1625000000000000 + 0.0000000000000000 0.0000000000000000 0.1750000000000000 + 0.0000000000000000 0.0000000000000000 0.1875000000000000 + 0.0000000000000000 0.0000000000000000 0.2000000000000000 + 0.0000000000000000 0.0000000000000000 0.2125000000000000 + 0.0000000000000000 0.0000000000000000 0.2250000000000000 + 0.0000000000000000 0.0000000000000000 0.2375000000000000 + 0.0000000000000000 0.0000000000000000 0.2500000000000000 + 0.0000000000000000 0.0000000000000000 0.2625000000000000 + 0.0000000000000000 0.0000000000000000 0.2750000000000000 + 0.0000000000000000 0.0000000000000000 0.2875000000000000 + 0.0000000000000000 0.0000000000000000 0.3000000000000000 + 0.0000000000000000 0.0000000000000000 0.3125000000000000 + 0.0000000000000000 0.0000000000000000 0.3250000000000000 + 0.0000000000000000 0.0000000000000000 0.3375000000000000 + 0.0000000000000000 0.0000000000000000 0.3500000000000000 + 0.0000000000000000 0.0000000000000000 0.3625000000000000 + 0.0000000000000000 0.0000000000000000 0.3750000000000000 + 0.0000000000000000 0.0000000000000000 0.3875000000000000 + 0.0000000000000000 0.0000000000000000 0.4000000000000000 + 0.0000000000000000 0.0000000000000000 0.4125000000000000 + 0.0000000000000000 0.0000000000000000 0.4250000000000000 + 0.0000000000000000 0.0000000000000000 0.4375000000000000 + 0.0000000000000000 0.0000000000000000 0.4500000000000000 + 0.0000000000000000 0.0000000000000000 0.4625000000000000 + 0.0000000000000000 0.0000000000000000 0.4750000000000000 + 0.0000000000000000 0.0000000000000000 0.4875000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.0138888888888889 0.5000000000000000 + 0.0000000000000000 0.0277777777777778 0.5000000000000000 + 0.0000000000000000 0.0416666666666667 0.5000000000000000 + 0.0000000000000000 0.0555555555555556 0.5000000000000000 + 0.0000000000000000 0.0694444444444444 0.5000000000000000 + 0.0000000000000000 0.0833333333333333 0.5000000000000000 + 0.0000000000000000 0.0972222222222222 0.5000000000000000 + 0.0000000000000000 0.1111111111111111 0.5000000000000000 + 0.0000000000000000 0.1250000000000000 0.5000000000000000 + 0.0000000000000000 0.1388888888888889 0.5000000000000000 + 0.0000000000000000 0.1527777777777778 0.5000000000000000 + 0.0000000000000000 0.1666666666666667 0.5000000000000000 + 0.0000000000000000 0.1805555555555556 0.5000000000000000 + 0.0000000000000000 0.1944444444444444 0.5000000000000000 + 0.0000000000000000 0.2083333333333333 0.5000000000000000 + 0.0000000000000000 0.2222222222222222 0.5000000000000000 + 0.0000000000000000 0.2361111111111111 0.5000000000000000 + 0.0000000000000000 0.2500000000000000 0.5000000000000000 + 0.0000000000000000 0.2638888888888889 0.5000000000000000 + 0.0000000000000000 0.2777777777777778 0.5000000000000000 + 0.0000000000000000 0.2916666666666666 0.5000000000000000 + 0.0000000000000000 0.3055555555555555 0.5000000000000000 + 0.0000000000000000 0.3194444444444444 0.5000000000000000 + 0.0000000000000000 0.3333333333333333 0.5000000000000000 + 0.0000000000000000 0.3472222222222222 0.5000000000000000 + 0.0000000000000000 0.3611111111111111 0.5000000000000000 + 0.0000000000000000 0.3750000000000000 0.5000000000000000 + 0.0000000000000000 0.3888888888888888 0.5000000000000000 + 0.0000000000000000 0.4027777777777777 0.5000000000000000 + 0.0000000000000000 0.4166666666666666 0.5000000000000000 + 0.0000000000000000 0.4305555555555555 0.5000000000000000 + 0.0000000000000000 0.4444444444444444 0.5000000000000000 + 0.0000000000000000 0.4583333333333333 0.5000000000000000 + 0.0000000000000000 0.4722222222222222 0.5000000000000000 + 0.0000000000000000 0.4861111111111111 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.0158730158730159 0.4920634920634920 0.5000000000000000 + 0.0317460317460317 0.4841269841269841 0.5000000000000000 + 0.0476190476190476 0.4761904761904762 0.5000000000000000 + 0.0634920634920635 0.4682539682539683 0.5000000000000000 + 0.0793650793650794 0.4603174603174603 0.5000000000000000 + 0.0952380952380952 0.4523809523809524 0.5000000000000000 + 0.1111111111111111 0.4444444444444444 0.5000000000000000 + 0.1269841269841270 0.4365079365079365 0.5000000000000000 + 0.1428571428571428 0.4285714285714285 0.5000000000000000 + 0.1587301587301587 0.4206349206349206 0.5000000000000000 + 0.1746031746031746 0.4126984126984127 0.5000000000000000 + 0.1904761904761905 0.4047619047619048 0.5000000000000000 + 0.2063492063492063 0.3968253968253968 0.5000000000000000 + 0.2222222222222222 0.3888888888888888 0.5000000000000000 + 0.2380952380952381 0.3809523809523809 0.5000000000000000 + 0.2539682539682540 0.3730158730158730 0.5000000000000000 + 0.2698412698412698 0.3650793650793651 0.5000000000000000 + 0.2857142857142857 0.3571428571428571 0.5000000000000000 + 0.3015873015873016 0.3492063492063492 0.5000000000000000 + 0.3174603174603174 0.3412698412698413 0.5000000000000000 + 0.3333333333333333 0.3333333333333333 0.5000000000000000 + 0.3253968253968254 0.3253968253968254 0.5000000000000000 + 0.3174603174603174 0.3174603174603174 0.5000000000000000 + 0.3095238095238095 0.3095238095238095 0.5000000000000000 + 0.3015873015873016 0.3015873015873016 0.5000000000000000 + 0.2936507936507936 0.2936507936507936 0.5000000000000000 + 0.2857142857142857 0.2857142857142857 0.5000000000000000 + 0.2777777777777778 0.2777777777777778 0.5000000000000000 + 0.2698412698412698 0.2698412698412698 0.5000000000000000 + 0.2619047619047619 0.2619047619047619 0.5000000000000000 + 0.2539682539682540 0.2539682539682540 0.5000000000000000 + 0.2460317460317460 0.2460317460317460 0.5000000000000000 + 0.2380952380952381 0.2380952380952381 0.5000000000000000 + 0.2301587301587301 0.2301587301587301 0.5000000000000000 + 0.2222222222222222 0.2222222222222222 0.5000000000000000 + 0.2142857142857143 0.2142857142857143 0.5000000000000000 + 0.2063492063492063 0.2063492063492063 0.5000000000000000 + 0.1984126984126984 0.1984126984126984 0.5000000000000000 + 0.1904761904761905 0.1904761904761905 0.5000000000000000 + 0.1825396825396825 0.1825396825396825 0.5000000000000000 + 0.1746031746031746 0.1746031746031746 0.5000000000000000 + 0.1666666666666667 0.1666666666666667 0.5000000000000000 + 0.1587301587301587 0.1587301587301587 0.5000000000000000 + 0.1507936507936508 0.1507936507936508 0.5000000000000000 + 0.1428571428571428 0.1428571428571428 0.5000000000000000 + 0.1349206349206349 0.1349206349206349 0.5000000000000000 + 0.1269841269841270 0.1269841269841270 0.5000000000000000 + 0.1190476190476190 0.1190476190476190 0.5000000000000000 + 0.1111111111111111 0.1111111111111111 0.5000000000000000 + 0.1031746031746032 0.1031746031746032 0.5000000000000000 + 0.0952380952380952 0.0952380952380952 0.5000000000000000 + 0.0873015873015873 0.0873015873015873 0.5000000000000000 + 0.0793650793650794 0.0793650793650794 0.5000000000000000 + 0.0714285714285715 0.0714285714285715 0.5000000000000000 + 0.0634920634920635 0.0634920634920635 0.5000000000000000 + 0.0555555555555555 0.0555555555555555 0.5000000000000000 + 0.0476190476190476 0.0476190476190476 0.5000000000000000 + 0.0396825396825397 0.0396825396825397 0.5000000000000000 + 0.0317460317460317 0.0317460317460317 0.5000000000000000 + 0.0238095238095238 0.0238095238095238 0.5000000000000000 + 0.0158730158730159 0.0158730158730159 0.5000000000000000 + 0.0079365079365080 0.0079365079365080 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + + + + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 1 .0000000000 + + + 1 0 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 0 0 .0000000000 + 0 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 0 0 .0000000000 + 1 -1 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 -1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 1 -1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + -1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + 1 0 0 .0000000000 + 0 0 -1 .0000000000 + + + 0 1 0 .0000000000 + -1 1 0 .0000000000 + 0 0 -1 .0000000000 + + + -1 1 0 .0000000000 + 0 1 0 .0000000000 + 0 0 -1 .0000000000 + + + + + 9.3879704159999999 0.0000000000000000 0.0000000000000000 + -4.6939852080000000 8.1302208710000006 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.4887956610000002 + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2) (3d3/2) (3d5/2) + (4s1/2) (4p1/2) (4p3/2) (5s1/2) (4d3/2) (4d5/2) + + + + + + + + + + + + + + (1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) + (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2) + + + + + + + + + + + + .0000000000 .0000000000 .0000000000 + + + + + 1.000/3.000 -1.000/3.000 .0000000000 + -1.000/3.000 1.000/3.000 .0000000000 + + + + + .0000000000 1.000/2.000 1.000/2.000 + 1.000/2.000 .0000000000 1.000/2.000 + 1.000/2.000 1.000/2.000 1.000/2.000 + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/out b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/out new file mode 100644 index 000000000..3b4b237be --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/out @@ -0,0 +1,51 @@ + 9.3879704159999999 9.3879704166644462 7.4887956610000002 0.0000000000000000 0.0000000000000000 -0.49999999996461186 + primitive hexagonal + + + Point group of the Bravais lattice has 24 operations + + + Point group of the Bravais lattice has 24 operations + + + Atomic positions: + ----------------- + atom types = 3 + total = 6 + + lattice coordinates (scaled) Cartesian coordinates atom + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 0.333333 -0.333333 0.000000 4.693985 -2.710074 0.000000 2 + -0.333333 0.333333 0.000000 -4.693985 2.710074 0.000000 3 + 0.000000 0.500000 0.500000 -2.346993 4.065110 3.744398 4 + 0.500000 0.000000 0.500000 4.693985 0.000000 3.744398 5 + 0.500000 0.500000 0.500000 2.346993 4.065110 3.744398 6 + 9.3879704159999999 9.3879704166644462 7.4887956610000002 0.0000000000000000 0.0000000000000000 -0.49999999996461186 + primitive hexagonal + values accepted unchanged + 1 1 1 nmop(i),i=1,3 + orientation of boundary faces + 1 -1 -0.3949061 ifac,iside,orient for xvec + 2 -1 -0.2976804 ifac,iside,orient for xvec + 3 -1 -0.0436016 ifac,iside,orient for xvec + 4 -1 -0.0008808 ifac,iside,orient for xvec + 5 -1 -0.0245996 ifac,iside,orient for xvec +Bravais lattice vectors + 9.387970 0.000000 0.000000 + -4.693985 8.130221 0.000000 + 0.000000 0.000000 7.488796 +reciprocal lattice vectors + 0.669280 0.000000 0.000000 + 0.386409 0.772819 0.000000 + 0.000000 0.000000 0.839011 + 1 1 1 Monkhorst-Pack-parameters + Monkhorst-Pack-fractions + 0 nbound; no k-points on boundary of BZ + 1 idim + 0.0000000 + 2 idim + 0.0000000 + 3 idim + 0.0000000 + 9.3879704159999999 9.3879704166644462 7.4887956610000002 0.0000000000000000 0.0000000000000000 -0.49999999996461186 + primitive hexagonal diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/out.error b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/out.error new file mode 100644 index 000000000..8e011fa72 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/out.error @@ -0,0 +1,9 @@ + + ***************************************** + Run finished successfully + Stop message: + All done + ***************************************** +Rank:0 used 0.057 0.008 GB/ 59924 kB +sh: 1: curl: not found +STOP OK diff --git a/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/shell.out b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/shell.out new file mode 100644 index 000000000..f6c5f6fd3 --- /dev/null +++ b/tests/workflows/calculations/mock-inpgen-fe09c5d1cb1a73ec90260b3d8b357f75/shell.out @@ -0,0 +1,13 @@ + Welcome to FLEUR - inpgen (www.flapw.de) + MaX-Release 6.0 (www.max-centre.eu) + Processing k-point string: grid=1,1,1 + Generating a k-point grid: 1 1 1 + Processing k-point string: band=240 + Generating a k-point set for bandstructures with 240 k-points + Stored k-point lists: + + NAME TYPE NKPT COMMENT + ================================================================================ + default-1 MESH 1 1 x 1 x 1 + path-2 PATH 240 g - M - K - g - A - L - H - A + ================================================================================ diff --git a/tests/workflows/test_banddos_workchain.py b/tests/workflows/test_banddos_workchain.py index 67f2fe1b0..a443a5d71 100644 --- a/tests/workflows/test_banddos_workchain.py +++ b/tests/workflows/test_banddos_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,106 +9,462 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains tests for the FleurBandDosWorkChain ''' -from __future__ import absolute_import -from __future__ import print_function - import pytest import aiida_fleur +from aiida_fleur.workflows.banddos import FleurBandDosWorkChain +from aiida import orm +from aiida.engine import run_get_node +from aiida.cmdline.utils.common import get_workchain_report, get_calcjob_report import os aiida_path = os.path.dirname(aiida_fleur.__file__) -TEST_INP_XML_PATH = os.path.join(aiida_path, 'tests/files/inpxml/Si/inp.xml') +TEST_INP_XML_PATH = os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml') CALC_ENTRY_POINT = 'fleur.fleur' +CALC2_ENTRY_POINT = 'fleur.inpgen' + + +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_band_fleurinp_Si(with_export_cache, fleur_local_code, create_fleurinp, clear_database, aiida_caplog): + """ + Full example using the band dos workchain with just a fleurinp data as input. + Calls scf, Several fleur runs needed till convergence + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + FleurCode = fleur_local_code + desc = FleurCode.description + with_hdf5 = False + if desc is not None: + if 'hdf5' in desc: + with_hdf5 = True + elif 'Hdf5' in desc: + with_hdf5 = True + elif 'HDF5' in desc: + with_hdf5 = True + else: + with_hdf5 = False + + # create process builder to set parameters + builder = FleurBandDosWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur Banddos test for Si bulk with fleurinp data given' + builder.metadata.label = 'FleurBanddos_test_Si_bulk' + builder.options = orm.Dict(dict=options).store() + builder.fleur = FleurCode + builder.scf.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() + builder.scf.fleur = FleurCode + builder.scf.options = orm.Dict(dict=options).store() + #print(builder) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_band_fleurinp_Si.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_banddos_wc_para'] + n = n.get_dict() + + print(get_calcjob_report(orm.load_node(n['last_calc_uuid']))) + + #print(n) + efermi = 0.2034799610 + bandgap = 0.8556165891 + assert abs(n.get('fermi_energy_scf') - efermi) < 2.0e-6 + assert abs(n.get('bandgap_scf') - bandgap) < 2.0e-6 + assert n.get('mode') == 'band' + if with_hdf5: + assert 'output_banddos_wc_bands' in out + assert 'last_calc_retrieved' in out + res_files = out['last_calc_retrieved'].list_object_names() + assert any( + file in res_files for file in ('banddos.hdf', 'bands.1', 'bands.2')), f'No bands file retrieved: {res_files}' + + +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_dos_fleurinp_Si(with_export_cache, fleur_local_code, create_fleurinp, clear_database, aiida_caplog): + """ + Full example using the band dos workchain with just a fleurinp data as input. + Calls scf, Several fleur runs needed till convergence + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + wf_parameters = {'mode': 'dos'} + + FleurCode = fleur_local_code + desc = FleurCode.description + with_hdf5 = False + if desc is not None: + if 'hdf5' in desc: + with_hdf5 = True + elif 'Hdf5' in desc: + with_hdf5 = True + elif 'HDF5' in desc: + with_hdf5 = True + else: + with_hdf5 = False + + # create process builder to set parameters + builder = FleurBandDosWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur Banddos test for DOS of Si bulk with fleurinp data given' + builder.metadata.label = 'FleurBanddos_test_Si_bulk_dos' + builder.options = orm.Dict(dict=options).store() + builder.fleur = FleurCode + builder.wf_parameters = orm.Dict(dict=wf_parameters).store() + builder.scf.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() + builder.scf.fleur = FleurCode + builder.scf.options = orm.Dict(dict=options).store() + #print(builder) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_dos_fleurinp_Si.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_banddos_wc_para'] + n = n.get_dict() + + print(get_calcjob_report(orm.load_node(n['last_calc_uuid']))) + + #print(n) + efermi = 0.2034799610 + bandgap = 0.8556165891 + assert abs(n.get('fermi_energy_scf') - efermi) < 2.0e-6 + assert abs(n.get('bandgap_scf') - bandgap) < 2.0e-6 + assert n.get('mode') == 'dos' + if with_hdf5: + assert 'output_banddos_wc_dos' in out + assert 'last_calc_retrieved' in out + res_files = out['last_calc_retrieved'].list_object_names() + assert any( + file in res_files for file in ('banddos.hdf', 'Local.1', 'DOS.1')), f'No bands file retrieved: {res_files}' + + +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_band_fleurinp_Si_seekpath(with_export_cache, fleur_local_code, create_fleurinp, clear_database, + aiida_caplog): + """ + Full example using the band dos workchain with just a fleurinp data as input. + Uses seekpath to determine the path for the bandstructure + Calls scf, Several fleur runs needed till convergence + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + wf_parameters = {'kpath': 'seek'} + + FleurCode = fleur_local_code + desc = FleurCode.description + with_hdf5 = False + if desc is not None: + if 'hdf5' in desc: + with_hdf5 = True + elif 'Hdf5' in desc: + with_hdf5 = True + elif 'HDF5' in desc: + with_hdf5 = True + else: + with_hdf5 = False + + # create process builder to set parameters + builder = FleurBandDosWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur Banddos test for Si bulk with fleurinp data given and kpoint path from seekpath' + builder.metadata.label = 'FleurBanddos_test_Si_bulk' + builder.options = orm.Dict(dict=options).store() + builder.fleur = FleurCode + builder.wf_parameters = orm.Dict(dict=wf_parameters).store() + builder.scf.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() + builder.scf.fleur = FleurCode + builder.scf.options = orm.Dict(dict=options).store() + #print(builder) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_band_fleurinp_Si_seek.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_banddos_wc_para'] + n = n.get_dict() + + print(get_calcjob_report(orm.load_node(n['last_calc_uuid']))) + + #print(n) + efermi = 0.2034799610 + bandgap = 0.8556165891 + assert abs(n.get('fermi_energy_scf') - efermi) < 2.0e-6 + assert abs(n.get('bandgap_scf') - bandgap) < 2.0e-6 + assert n.get('mode') == 'band' + if with_hdf5: + assert 'output_banddos_wc_bands' in out + assert 'last_calc_retrieved' in out + res_files = out['last_calc_retrieved'].list_object_names() + assert any( + file in res_files for file in ('banddos.hdf', 'bands.1', 'bands.2')), f'No bands file retrieved: {res_files}' + + +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_band_fleurinp_Si_ase(with_export_cache, fleur_local_code, create_fleurinp, clear_database, aiida_caplog): + """ + Full example using the band dos workchain with just a fleurinp data as input. + Uses ase bandpath to determine the path through the briloouin zone + Calls scf, Several fleur runs needed till convergence + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + wf_parameters = {'kpath': 'XKGLWWXG', 'kpoints_number': 200} + + FleurCode = fleur_local_code + desc = FleurCode.description + with_hdf5 = False + if desc is not None: + if 'hdf5' in desc: + with_hdf5 = True + elif 'Hdf5' in desc: + with_hdf5 = True + elif 'HDF5' in desc: + with_hdf5 = True + else: + with_hdf5 = False + + # create process builder to set parameters + builder = FleurBandDosWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur Banddos test for Si bulk with fleurinp data given and kpoint path from ase' + builder.metadata.label = 'FleurBanddos_test_Si_bulk' + builder.options = orm.Dict(dict=options).store() + builder.fleur = FleurCode + builder.wf_parameters = orm.Dict(dict=wf_parameters).store() + builder.scf.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() + builder.scf.fleur = FleurCode + builder.scf.options = orm.Dict(dict=options).store() + #print(builder) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_band_fleurinp_Si_ase.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_banddos_wc_para'] + n = n.get_dict() + + print(get_calcjob_report(orm.load_node(n['last_calc_uuid']))) + + #print(n) + efermi = 0.2034799610 + bandgap = 0.8556165891 + assert abs(n.get('fermi_energy_scf') - efermi) < 2.0e-6 + assert abs(n.get('bandgap_scf') - bandgap) < 2.0e-6 + assert n.get('mode') == 'band' + if with_hdf5: + assert 'output_banddos_wc_bands' in out + assert 'last_calc_retrieved' in out + res_files = out['last_calc_retrieved'].list_object_names() + assert any( + file in res_files for file in ('banddos.hdf', 'bands.1', 'bands.2')), f'No bands file retrieved: {res_files}' -# tests -@pytest.mark.usefixtures('aiida_profile', 'clear_database') -class Test_BandDosWorkChain(): +@pytest.mark.skip(reason='Test is not implemented') +@pytest.mark.timeout(500, method='thread') +def test_fleur_band_without_scf(self, run_with_cache, mock_code_factory): """ - Regression tests for the FleurBandDosWorkChain + Test the behaviour of the banddos workchain when started from a remote data input + without scf """ + assert False + + +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_banddos_validation_wrong_inputs(fleur_local_code, inpgen_local_code, create_fleurinp, + generate_structure2, generate_remote_data, clear_database): + """ + Test the validation behavior of FleurBandDosWorkChain if wrong input is provided it should throw + an exitcode and not start a Fleur run or crash + """ + #from aiida.engine import run_get_node + + # prepare input nodes and dicts + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + options = orm.Dict(dict=options).store() + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + structure = generate_structure2() + structure.store() + fleurinp = create_fleurinp(TEST_INP_XML_PATH) + fleurinp.store() + remote = generate_remote_data(FleurCode.computer, '/tmp').store() + + ################ + # Create builders + + # 1. create builder with both scf and remote input + builder = FleurBandDosWorkChain.get_builder() + + builder.scf.fleurinp = fleurinp + builder.scf.fleur = FleurCode + builder.scf.options = options + builder.fleur = FleurCode + builder.options = options + builder.remote = remote + + out, node = run_get_node(builder) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 231 + + # 2. create builder no scf no remote + builder = FleurBandDosWorkChain.get_builder() + + builder.fleurinp = fleurinp + builder.fleur = FleurCode + builder.options = options + + out, node = run_get_node(builder) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 231 + + # 3. create builder invalid fleurcode given + builder = FleurBandDosWorkChain.get_builder() + + builder.fleurinp = fleurinp + builder.remote = remote + builder.fleur = InpgenCode + builder.options = options + + out, node = run_get_node(builder) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 233 + + # 4. no code given + builder = FleurBandDosWorkChain.get_builder() + + builder.fleurinp = fleurinp + builder.remote = remote + builder.options = options + + # caught by aiida during creation + with pytest.raises(ValueError) as e_info: + out, node = run_get_node(builder) + + # 5. create builder extra keys + wf_parameters = orm.Dict(dict={'kpoints_number': 200, 'kpath': 'auto', 'unknown': 'Test'}) + builder = FleurBandDosWorkChain.get_builder() + + builder.fleurinp = fleurinp + builder.remote = remote + builder.options = options + builder.fleur = FleurCode + builder.wf_parameters = wf_parameters + + out, node = run_get_node(builder) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 + + # 6. create builder dos and kpath specification + wf_parameters = orm.Dict(dict={'kpoints_number': 200, 'mode': 'dos', 'kpath': 'seek'}) + builder = FleurBandDosWorkChain.get_builder() + + builder.fleurinp = fleurinp + builder.remote = remote + builder.options = options + builder.fleur = FleurCode + builder.wf_parameters = wf_parameters + + out, node = run_get_node(builder) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 + + # 7. create builder kpoints_number and kpoints_distance given + wf_parameters = orm.Dict(dict={'kpoints_number': 200, 'kpoints_distance': 0.1, 'kpath': 'GXG'}) + builder = FleurBandDosWorkChain.get_builder() + + builder.fleurinp = fleurinp + builder.remote = remote + builder.options = options + builder.fleur = FleurCode + builder.wf_parameters = wf_parameters - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_band_converged_Si(self, run_with_cache, mock_code_factory, create_remote_fleur): - """ - full example using the band dos workchain with just a fleurinp data as input. - Calls scf, Several fleur runs needed till convergence - """ - from aiida.orm import Code, load_node, Dict, StructureData - from numpy import array - from aiida_fleur.workflows.banddos import FleurBandDosWorkChain - - options = { - 'resources': { - 'num_machines': 1 - }, - 'max_wallclock_seconds': 5 * 60, - 'withmpi': False, - 'custom_scheduler_commands': '' - } - - FleurCode = mock_code = mock_code_factory( - label='fleur', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data_dir_calcs/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=['_aiidasubmit.sh', 'cdnc', 'out', 'FleurInputSchema.xsd', 'cdn.hdf', 'usage.json', 'cdn??']) - # create process builder to set parameters - builder = FleurBandDosWorkChain.get_builder() - builder.metadata.description = 'Simple Fleur Band Dos calculation ontop converged fleur calc' - builder.metadata.label = 'FleurBandDos_test' - #builder.fleurinp = create_fleurinp(TEST_INP_XML_PATH) - builder.remote = create_remote_fleur() - builder.options = Dict(dict=options) - builder.fleur = FleurCode - - # now run calculation - out, node = run_with_cache(builder) - - # check output - # check if BandDos file was parsed. success and all output nodes there. - - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_band_fleurinp_Si(self, run_with_cache, mock_code_factory, create_fleurinp): - """ - full example using the band dos workchain with just a fleurinp data as input. - Calls scf, Several fleur runs needed till convergence - """ - - assert False - - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_band_structure_Si(self, run_with_cache, mock_code_factory): - """ - Full regression test of the band dos workchain starting with a crystal structure and parameters - """ - assert False - - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_band_validation_wrong_inputs(self, run_with_cache, mock_code_factory): - """ - Test the validation behavior of band dos workchain if wrong input is provided it should throw - an exitcode and not start a Fleur run or crash - """ - assert False - - # needed? - - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_band_seekpath(self, run_with_cache, mock_code_factory): - """ - Tests if the band dos workchain is capable of running without a specified path - """ - assert False - - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_band_no_seekpath(self, run_with_cache, mock_code_factory): - """ - Tests if the band dos workchain is capable of running with a specified path - """ - assert False + out, node = run_get_node(builder) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 diff --git a/tests/workflows/test_base_fleur_workchain.py b/tests/workflows/test_base_fleur_workchain.py index f2aa81f0a..12a64d2e0 100644 --- a/tests/workflows/test_base_fleur_workchain.py +++ b/tests/workflows/test_base_fleur_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,16 +9,14 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### '''Contains tests for the FleurBaseWorkChain''' -# Here we test if the interfaces of the workflows are still the same -from __future__ import absolute_import -from __future__ import print_function - import pytest -import aiida_fleur import os +from aiida.orm import Dict +from aiida.engine.processes.workchains.utils import ProcessHandlerReport + +import aiida_fleur from aiida_fleur.calculation.fleur import FleurCalculation from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain -from aiida_fleur.common.workchain.utils import ErrorHandlerReport aiida_path = os.path.dirname(aiida_fleur.__file__) TEST_INP_XML_PATH = os.path.join(aiida_path, 'tests/files/inpxml/Si/inp.xml') @@ -37,12 +34,12 @@ def test_handle_general_error(generate_workchain_base, exit_status): process = generate_workchain_base(exit_code=exit_codes(exit_status)) process.setup() - result = process._handle_general_error(process.ctx.calculations[-1]) - assert isinstance(result, ErrorHandlerReport) + result = process._handle_general_error(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) assert result.do_break assert result.exit_code == FleurBaseWorkChain.exit_codes.ERROR_SOMETHING_WENT_WRONG - result = process.inspect_calculation() + result = process.inspect_process() assert result == FleurBaseWorkChain.exit_codes.ERROR_SOMETHING_WENT_WRONG @@ -52,12 +49,12 @@ def test_handle_vacuum_spill_error(generate_workchain_base): process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_VACUUM_SPILL_RELAX) process.setup() - result = process._handle_vacuum_spill_error(process.ctx.calculations[-1]) - assert isinstance(result, ErrorHandlerReport) + result = process._handle_vacuum_spill_error(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) assert result.do_break assert result.exit_code == FleurBaseWorkChain.exit_codes.ERROR_VACUUM_SPILL_RELAX - result = process.inspect_calculation() + result = process.inspect_process() assert result == FleurBaseWorkChain.exit_codes.ERROR_VACUUM_SPILL_RELAX @@ -67,15 +64,295 @@ def test_handle_mt_relax_error(generate_workchain_base): process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_MT_RADII_RELAX) process.setup() - result = process._handle_mt_relax_error(process.ctx.calculations[-1]) - assert isinstance(result, ErrorHandlerReport) + result = process._handle_mt_relax_error(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) assert result.do_break assert result.exit_code == FleurBaseWorkChain.exit_codes.ERROR_MT_RADII_RELAX - result = process.inspect_calculation() + result = process.inspect_process() assert result == FleurBaseWorkChain.exit_codes.ERROR_MT_RADII_RELAX +def test_handle_dirac_equation_no_parent_folder(generate_workchain_base): + """Test `FleurBaseWorkChain._handle_mt_relax_error`.""" + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_DROP_CDN) + process.setup() + process.validate_inputs() #Needed so that the inputs are on the context of the workchain + + result = process._handle_dirac_equation(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code == FleurBaseWorkChain.exit_codes.ERROR_SOMETHING_WENT_WRONG + + result = process.inspect_process() + assert result == FleurBaseWorkChain.exit_codes.ERROR_SOMETHING_WENT_WRONG + + +def test_handle_dirac_equation_fleurinp_with_relax(generate_workchain_base, create_fleurinp, fixture_code, + generate_remote_data): + """Test `FleurBaseWorkChain._handle_mt_relax_error`.""" + from aiida_fleur.common.defaults import default_options + import io + + INPXML_PATH = os.path.abspath(os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml')) + relax_file = io.BytesIO(b'') + relax_file.name = 'relax.xml' + fleurinp = create_fleurinp(INPXML_PATH, additional_files=[relax_file]) + + fleur = fixture_code('fleur.fleur') + path = os.path.abspath(os.path.join(aiida_path, '../tests/files/outxml/tmp')) + remote = generate_remote_data(fleur.computer, path).store() + + inputs = {'code': fleur, 'fleurinpdata': fleurinp, 'parent_folder': remote, 'options': Dict(dict=default_options)} + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_DROP_CDN, inputs=inputs) + process.setup() + process.validate_inputs() #Needed so that the inputs are on the context of the workchain + + result = process._handle_dirac_equation(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 0 + assert 'parent_folder' not in process.ctx.inputs + + #Reinsert parent_folder + process.ctx.inputs.parent_folder = remote + result = process.inspect_process() + assert result.status == 0 + + +def test_handle_not_enough_memory_no_solution(generate_workchain_base): + """Test `FleurBaseWorkChain._handle_not_enough_memory`.""" + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_NOT_ENOUGH_MEMORY) + process.setup() + process.ctx.can_be_optimised = False + + result = process._handle_not_enough_memory(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code == FleurBaseWorkChain.exit_codes.ERROR_MEMORY_ISSUE_NO_SOLUTION + + result = process.inspect_process() + assert result == FleurBaseWorkChain.exit_codes.ERROR_MEMORY_ISSUE_NO_SOLUTION + + +def test_handle_not_enough_memory(generate_workchain_base): + """Test `FleurBaseWorkChain._handle_not_enough_memory`.""" + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_NOT_ENOUGH_MEMORY) + process.setup() + process.validate_inputs() #Sets up all the context in order for the memory error handler to work + + result = process._handle_not_enough_memory(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 0 + assert process.ctx.num_machines == 2 + assert abs(process.ctx.suggest_mpi_omp_ratio - 0.5) < 1e-12 + assert 'settings' in process.ctx.inputs + assert process.ctx.inputs.settings['remove_from_remotecopy_list'] == ['mixing_history*'] + + process.ctx.inputs.settings = Dict(dict={}) #Test that already set inputs also work + process.ctx.num_machines = 14 #doubling goes over the maximum specified + result = process.inspect_process() + assert result.status == 0 + assert process.ctx.num_machines == 20 + assert abs(process.ctx.suggest_mpi_omp_ratio - 0.25) < 1e-12 + assert 'settings' in process.ctx.inputs + assert process.ctx.inputs.settings['remove_from_remotecopy_list'] == ['mixing_history*'] + + +def test_handle_time_limits(generate_workchain_base, generate_remote_data, generate_retrieved_data): + """Test `FleurBaseWorkChain._handle_time_limits`.""" + from aiida.common import LinkType + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_TIME_LIMIT) + process.setup() + process.validate_inputs() #Sets up all the context in order for the memory error handler to work + + code = process.ctx.inputs.code + + #Add outgoing remote folder + process.ctx.children[-1].store() + remote = generate_remote_data(code.computer, '/tmp') + remote.add_incoming(process.ctx.children[-1], link_type=LinkType.CREATE, link_label='remote_folder') + remote.store() + generate_retrieved_data(process.ctx.children[-1], 'default') + + result = process._handle_time_limits(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 0 + assert process.ctx.inputs.metadata.options['max_wallclock_seconds'] == 12 * 60 * 60 + assert process.ctx.num_machines == 2 + assert process.ctx.inputs.parent_folder.uuid == remote.uuid + assert 'fleurinpdata' not in process.ctx.inputs + + process.ctx.inputs.metadata.options['max_wallclock_seconds'] = 80000 #doubling goes over the maximum specified + process.ctx.num_machines = 14 #doubling goes over the maximum specified + result = process.inspect_process() + assert result.status == 0 + assert process.ctx.inputs.metadata.options['max_wallclock_seconds'] == 86400 + assert process.ctx.num_machines == 20 + assert process.ctx.inputs.parent_folder.uuid == remote.uuid + assert 'fleurinpdata' not in process.ctx.inputs + + +def test_handle_time_limits_no_charge_density(generate_workchain_base, generate_remote_data, generate_retrieved_data): + """Test `FleurBaseWorkChain._handle_time_limits`.""" + from aiida.common import LinkType + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_TIME_LIMIT) + process.setup() + process.validate_inputs() #Sets up all the context in order for the memory error handler to work + + code = process.ctx.inputs.code + + #Add outgoing remote folder + process.ctx.children[-1].store() + remote = generate_remote_data(code.computer, '/tmp') + remote.add_incoming(process.ctx.children[-1], link_type=LinkType.CREATE, link_label='remote_folder') + remote.store() + generate_retrieved_data(process.ctx.children[-1], 'complex_errorout') + + result = process._handle_time_limits(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 388 + + result = process.inspect_process() + assert result == FleurBaseWorkChain.exit_codes.ERROR_TIME_LIMIT_NO_SOLUTION + + +def test_handle_time_limits_incompatible_mode(generate_workchain_base, generate_remote_data, generate_retrieved_data, + create_fleurinp, fixture_code): + """Test `FleurBaseWorkChain._handle_time_limits`.""" + from aiida.common import LinkType + from aiida_fleur.common.defaults import default_options + + INPXML_PATH = os.path.abspath(os.path.join(aiida_path, '../tests/files/inpxml/CuDOSXML/files/inp.xml')) + fleurinp = create_fleurinp(INPXML_PATH) + fleur = fixture_code('fleur.fleur') + path = os.path.abspath(os.path.join(aiida_path, '../tests/files/outxml/tmp')) + remote_before = generate_remote_data(fleur.computer, path).store() + + inputs = { + 'code': fleur, + 'fleurinpdata': fleurinp, + 'parent_folder': remote_before, + 'options': Dict(dict=default_options) + } + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_TIME_LIMIT, inputs=inputs) + process.setup() + process.validate_inputs() #Sets up all the context in order for the memory error handler to work + + #Add outgoing remote folder + process.ctx.children[-1].store() + remote = generate_remote_data(fleur.computer, '/tmp') + remote.add_incoming(process.ctx.children[-1], link_type=LinkType.CREATE, link_label='remote_folder') + remote.store() + generate_retrieved_data(process.ctx.children[-1], 'default') + + result = process._handle_time_limits(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 0 + assert process.ctx.inputs.metadata.options['max_wallclock_seconds'] == 12 * 60 * 60 + assert process.ctx.inputs.parent_folder.uuid == remote_before.uuid + + +def test_handle_time_limits_no_fleurinp(generate_workchain_base, generate_remote_data, generate_retrieved_data, + create_fleurinp, fixture_code): + """Test `FleurBaseWorkChain._handle_time_limits`.""" + from aiida.common import LinkType + from aiida_fleur.common.defaults import default_options + + INPXML_PATH = os.path.abspath(os.path.join(aiida_path, '../tests/files/inpxml/CuDOSXML/files/inp.xml')) + fleurinp = create_fleurinp(INPXML_PATH) + fleur = fixture_code('fleur.fleur') + path = os.path.abspath(os.path.join(aiida_path, '../tests/files/outxml/tmp')) + remote_before = generate_remote_data(fleur.computer, path).store() + + inputs = { + 'code': fleur, + 'fleurinpdata': fleurinp, + 'parent_folder': remote_before, + 'options': Dict(dict=default_options) + } + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_TIME_LIMIT, inputs=inputs) + process.setup() + process.validate_inputs() #Sets up all the context in order for the memory error handler to work + + process.ctx.inputs.pop('fleurinpdata') #Simulate the fact that some previous error handler dropped fleurinpdata + + #Add outgoing remote folder + process.ctx.children[-1].store() + remote = generate_remote_data(fleur.computer, '/tmp') + remote.add_incoming(process.ctx.children[-1], link_type=LinkType.CREATE, link_label='remote_folder') + remote.store() + generate_retrieved_data(process.ctx.children[-1], 'default') + + result = process._handle_time_limits(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 0 + assert process.ctx.inputs.metadata.options['max_wallclock_seconds'] == 12 * 60 * 60 + assert process.ctx.inputs.parent_folder.uuid == remote.uuid + + +def test_handle_time_limits_previous_calculation_error(generate_workchain_base, generate_remote_data, create_fleurinp, + fixture_code, generate_calc_job_node): + """Test `FleurBaseWorkChain._handle_time_limits`.""" + from aiida.common import LinkType + from plumpy import ProcessState + from aiida_fleur.common.defaults import default_options + + INPXML_PATH = os.path.abspath(os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml')) + fleurinp = create_fleurinp(INPXML_PATH) + fleur = fixture_code('fleur.fleur') + path = os.path.abspath(os.path.join(aiida_path, '../tests/files/outxml/tmp')) + remote_before = generate_remote_data(fleur.computer, path) + + prev_calc = generate_calc_job_node('fleur.fleur', inputs={'parameters': Dict()}) + prev_calc.set_process_state(ProcessState.FINISHED) + prev_calc.set_exit_status(FleurCalculation.exit_codes.ERROR_TIME_LIMIT.status) + prev_calc.store() + + remote_before.add_incoming(prev_calc, link_type=LinkType.CREATE, link_label='remote_folder') + remote_before.store() + + inputs = { + 'code': fleur, + 'fleurinpdata': fleurinp, + 'parent_folder': remote_before, + 'options': Dict(dict=default_options) + } + + process = generate_workchain_base(exit_code=FleurCalculation.exit_codes.ERROR_TIME_LIMIT, inputs=inputs) + process.setup() + process.validate_inputs() #Sets up all the context in order for the memory error handler to work + + #Add outgoing remote folder + process.ctx.children[-1].add_incoming(remote_before, link_type=LinkType.INPUT_CALC, link_label='parent_folder') + process.ctx.children[-1].store() + remote = generate_remote_data(fleur.computer, '/tmp') + remote.add_incoming(process.ctx.children[-1], link_type=LinkType.CREATE, link_label='remote_folder') + remote.store() + + result = process._handle_time_limits(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code.status == 0 + assert process.ctx.inputs.metadata.options['max_wallclock_seconds'] == 6 * 60 * 60 + + result = process.inspect_process() + assert result.status == 0 + + # tests @pytest.mark.usefixtures('aiida_profile', 'clear_database') class Test_FleurBaseWorkChain(): @@ -90,7 +367,7 @@ def test_fleur_base_fleurinp_Si(self, run_with_cache, mock_code_factory, create_ full example using FleurBaseWorkChain with just a fleurinp data as input. Several fleur runs needed till convergence """ - from aiida.orm import Code, load_node, Dict, StructureData + from aiida.orm import Code, load_node, StructureData from numpy import array options = { diff --git a/tests/workflows/test_cfcoeff_workchain.py b/tests/workflows/test_cfcoeff_workchain.py new file mode 100644 index 000000000..1e198be70 --- /dev/null +++ b/tests/workflows/test_cfcoeff_workchain.py @@ -0,0 +1,218 @@ +############################################################################### +# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # +# All rights reserved. # +# This file is part of the AiiDA-FLEUR package. # +# # +# The code is hosted on GitHub at https://github.com/JuDFTteam/aiida-fleur # +# For further information on the license, see the LICENSE.txt file # +# For further information please visit http://www.flapw.de or # +# http://aiida-fleur.readthedocs.io/en/develop/ # +############################################################################### +''' Contains tests for the FleurCFWorkchain ''' +import pytest +import aiida_fleur +from aiida_fleur.workflows.cfcoeff import FleurCFCoeffWorkChain +from aiida import orm +from aiida.engine import run_get_node +from aiida.cmdline.utils.common import get_workchain_report, get_calcjob_report +import os + +aiida_path = os.path.dirname(aiida_fleur.__file__) + + +@pytest.mark.regression_test +@pytest.mark.timeout(1000, method='thread') +def test_fleur_cfcoeff_structure_no_analogue(with_export_cache, fleur_local_code, inpgen_local_code, + generate_smco5_structure, clear_database, aiida_caplog): + """ + Full example using the CFCoeff workchain with just a structure as input. + Calls scf for analogue and rare-earth system + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + FleurCode = fleur_local_code + desc = FleurCode.description + with_hdf5 = False + if desc is not None: + if 'hdf5' in desc: + with_hdf5 = True + elif 'Hdf5' in desc: + with_hdf5 = True + elif 'HDF5' in desc: + with_hdf5 = True + else: + with_hdf5 = False + if not with_hdf5: + pytest.skip('CFCoeff workchain only works with HDF5') + + # create process builder to set parameters + builder = FleurCFCoeffWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur CFcoeff test for SmCo5 bulk with structure data given' + builder.metadata.label = 'FleurCFCoeff_test_analogue' + + builder.scf.fleur = FleurCode + builder.scf.options = orm.Dict(dict=options).store() + builder.scf.inpgen = inpgen_local_code + builder.scf.structure = generate_smco5_structure() + builder.scf.calc_parameters = orm.Dict( + dict={ + 'comp': { + 'kmax': 3.0, + 'gmax': 7.0, + 'gmaxxc': 7.0 + }, + 'exco': { + 'xctyp': 'vwn' + }, + 'kpt': { + 'div1': 1, + 'div2': 1, + 'div3': 1 + } + }) + builder.wf_parameters = orm.Dict(dict={'element': 'Sm'}) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, + '../tests/workflows/caches/fleur_cfcoeff_smco5_structure_no_analogue.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_cfcoeff_wc_para'] + n = n.get_dict() + assert 'output_cfcoeff_wc_potentials' in out + assert 'output_cfcoeff_wc_charge_densities' in out + + from pprint import pprint + pprint(n) + + assert n['cf_coefficients_convention'] == 'Stevens' + assert n['cf_coefficients_site_symmetries'] == ['6/mmm'] + assert n['angle_a_to_x_axis'] == 0.0 + assert n['angle_c_to_z_axis'] == 0.0 + + assert sorted(n['cf_coefficients_spin_up'].keys()) == ['2/0', '4/0', '6/-6', '6/0', '6/6'] + assert sorted(n['cf_coefficients_spin_down'].keys()) == ['2/0', '4/0', '6/-6', '6/0', '6/6'] + + keys = sorted(n['cf_coefficients_spin_up'].keys()) + assert pytest.approx([n['cf_coefficients_spin_up'][key] for key in keys]) \ + == [-530.07676884271, -51.531259261553, 91.429428364653,3.9379215268871, 91.429428364653] + assert pytest.approx([n['cf_coefficients_spin_down'][key] for key in keys]) \ + == [-585.50088518635, 107.57251558557, 66.240659350976,2.8694095323364, 66.240659350976] + + +@pytest.mark.regression_test +@pytest.mark.timeout(1000, method='thread') +def test_fleur_cfcoeff_structure_analogue(with_export_cache, fleur_local_code, inpgen_local_code, + generate_smco5_structure, clear_database, aiida_caplog): + """ + Full example using the CFCoeff workchain with just a structure as input. + Calls scf for analogue and rare-earth system + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + FleurCode = fleur_local_code + desc = FleurCode.description + with_hdf5 = False + if desc is not None: + if 'hdf5' in desc: + with_hdf5 = True + elif 'Hdf5' in desc: + with_hdf5 = True + elif 'HDF5' in desc: + with_hdf5 = True + else: + with_hdf5 = False + if not with_hdf5: + pytest.skip('CFCoeff workchain only works with HDF5') + + # create process builder to set parameters + builder = FleurCFCoeffWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur CFcoeff test for SmCo5 bulk with structure data given' + builder.metadata.label = 'FleurCFCoeff_test_analogue' + + builder.scf.fleur = FleurCode + builder.scf.options = orm.Dict(dict=options).store() + builder.scf.inpgen = inpgen_local_code + builder.scf.structure = generate_smco5_structure() + builder.scf.calc_parameters = orm.Dict( + dict={ + 'comp': { + 'kmax': 3.0, + 'gmax': 7.0, + 'gmaxxc': 7.0 + }, + 'exco': { + 'xctyp': 'vwn' + }, + 'kpt': { + 'div1': 1, + 'div2': 1, + 'div3': 1 + } + }) + builder.scf_rare_earth_analogue.fleur = FleurCode + builder.scf_rare_earth_analogue.inpgen = inpgen_local_code + builder.scf_rare_earth_analogue.options = orm.Dict(dict=options).store() + builder.wf_parameters = orm.Dict(dict={'element': 'Sm', 'rare_earth_analogue': True}) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_cfcoeff_smco5_structure_analogue.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_cfcoeff_wc_para'] + n = n.get_dict() + assert 'output_cfcoeff_wc_potentials' in out + assert 'output_cfcoeff_wc_charge_densities' in out + + from pprint import pprint + pprint(n) + + assert n['cf_coefficients_convention'] == 'Stevens' + assert n['cf_coefficients_site_symmetries'] == ['6/mmm'] + assert n['angle_a_to_x_axis'] == 0.0 + assert n['angle_c_to_z_axis'] == 0.0 + + assert sorted(n['cf_coefficients_spin_up'].keys()) == ['2/0', '4/0', '6/-6', '6/0', '6/6'] + assert sorted(n['cf_coefficients_spin_down'].keys()) == ['2/0', '4/0', '6/-6', '6/0', '6/6'] + + keys = sorted(n['cf_coefficients_spin_up'].keys()) + assert pytest.approx([n['cf_coefficients_spin_up'][key] for key in keys]) \ + == [-1326.3111439024, 29.816507610986, 80.111746599164, 3.1490421501724, 80.111746599164] + assert pytest.approx([n['cf_coefficients_spin_down'][key] for key in keys]) \ + == [-1237.5714206598, + 20.016912116816, + 75.244818163538, + 2.6312426823951, + 75.244818163538] diff --git a/tests/workflows/test_corehole_workchain.py b/tests/workflows/test_corehole_workchain.py index e7d8c7563..fe8a86fe7 100644 --- a/tests/workflows/test_corehole_workchain.py +++ b/tests/workflows/test_corehole_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,8 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### '''Contains tests for the FleurCoreholeWorkChain''' -from __future__ import absolute_import -from __future__ import print_function import pytest import aiida_fleur @@ -35,7 +32,7 @@ def test_fleur_corehole_W( self, #run_with_cache, inpgen_local_code, fleur_local_code, - generate_structure_W): #, clear_spec): + generate_structure_W): """ full example using FleurCoreholeWorkChain on W. Several fleur runs needed, calculation of all only certain coreholes diff --git a/tests/workflows/test_create_magnetic_workchain.py b/tests/workflows/test_create_magnetic_workchain.py index 1e703a524..aeefffeb9 100644 --- a/tests/workflows/test_create_magnetic_workchain.py +++ b/tests/workflows/test_create_magnetic_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,8 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains tests for the FleurCreateMagneticWorkChain ''' -from __future__ import absolute_import -from __future__ import print_function import pytest import aiida_fleur @@ -35,7 +32,7 @@ class Test_FleurCreateMagneticWorkChain: """ @pytest.mark.timeout(500, method='thread') - def test_fleur_create_mag_FePt(self, run_with_cache, fleur_local_code, inpgen_local_code, clear_spec): + def test_fleur_create_mag_FePt(self, run_with_cache, fleur_local_code, inpgen_local_code): """ full example using scf workflow with just a fleurinp data as input. Several fleur runs needed till convergence @@ -68,13 +65,7 @@ def test_fleur_create_mag_FePt(self, run_with_cache, fleur_local_code, inpgen_lo wf_eos = {'points': 9, 'step': 0.015, 'guess': 1.00} - wf_eos_scf = { - 'fleur_runmax': 4, - 'density_converged': 0.0002, - 'serial': False, - 'itmax_per_run': 50, - 'inpxml_changes': [] - } + wf_eos_scf = {'fleur_runmax': 4, 'density_converged': 0.0002, 'itmax_per_run': 50, 'inpxml_changes': []} wf_eos_scf = Dict(dict=wf_eos_scf) @@ -110,7 +101,6 @@ def test_fleur_create_mag_FePt(self, run_with_cache, fleur_local_code, inpgen_lo wf_relax_scf = { 'fleur_runmax': 5, - 'serial': False, 'itmax_per_run': 50, #'alpha_mix': 0.015, #'relax_iter': 25, diff --git a/tests/workflows/test_dmi_workchain.py b/tests/workflows/test_dmi_workchain.py new file mode 100644 index 000000000..e2aaf212b --- /dev/null +++ b/tests/workflows/test_dmi_workchain.py @@ -0,0 +1,198 @@ +############################################################################### +# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # +# All rights reserved. # +# This file is part of the AiiDA-FLEUR package. # +# # +# The code is hosted on GitHub at https://github.com/JuDFTteam/aiida-fleur # +# For further information on the license, see the LICENSE.txt file # +# For further information please visit http://www.flapw.de or # +# http://aiida-fleur.readthedocs.io/en/develop/ # +############################################################################### +''' Various tests for the FleurDMIWorkChain, different groupping ''' +# Here we test if the interfaces of the workflows are still the same +import pytest +import aiida_fleur +import os +from aiida.engine import run_get_node +from aiida.cmdline.utils.common import get_workchain_report +from aiida_fleur.workflows.dmi import FleurDMIWorkChain + +aiida_path = os.path.dirname(aiida_fleur.__file__) + + +@pytest.mark.regression_test +@pytest.mark.timeout(2000, method='thread') +def test_fleur_dmi_FePt_film( + clear_database, + with_export_cache, #run_with_cache, + fleur_local_code, + inpgen_local_code): + """ + full example using mae workflow with FePt film structure as input. + """ + pytest.importorskip('masci_tools', minversion='0.7.3') + from aiida.orm import Code, load_node, Dict, StructureData + from aiida.manage.caching import enable_caching + + options = Dict( + dict={ + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 60 * 60, + 'queue_name': '', + 'custom_scheduler_commands': '', + 'withmpi': False, + }) + + wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.3, 'mode': 'density'} + + wf_para_scf = Dict(dict=wf_para_scf) + + wf_para = Dict( + dict={ + 'beta': { + 'all': 1.57079 + }, + 'sqas_theta': [0.0, 1.57079, 1.57079], + 'sqas_phi': [0.0, 0.0, 1.57079], + 'soc_off': [], + # 'prop_dir': [1.0, 0.0, 0.0], + 'q_vectors': [[0.0, 0.0, 0.0], [0.125, 0.0, 0.0], [0.250, 0.0, 0.0], [0.375, 0.0, 0.0]], + 'ref_qss': [0.0, 0.0, 0.0], + 'inpxml_changes': [], + }) + + bohr_a_0 = 0.52917721092 # A + a = 7.497 * bohr_a_0 + cell = [[0.7071068 * a, 0.0, 0.0], [0.0, 1.0 * a, 0.0], [0.0, 0.0, 0.7071068 * a]] + structure = StructureData(cell=cell) + structure.append_atom(position=(0.0, 0.0, -1.99285 * bohr_a_0), symbols='Fe', name='Fe123') + structure.append_atom(position=(0.5 * 0.7071068 * a, 0.5 * a, 0.0), symbols='Pt') + structure.append_atom(position=(0., 0., 2.65059 * bohr_a_0), symbols='Pt') + structure.pbc = (True, True, False) + + parameters = Dict( + dict={ + 'atom': { + 'element': 'Pt', + 'lmax': 6 + }, + 'atom2': { + 'element': 'Fe', + 'lmax': 6, + }, + 'comp': { + 'kmax': 3.2, + }, + 'kpt': { + 'div1': 8, #20, + 'div2': 12, #24, + 'div3': 1 + } + }) + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + inputs = { + 'scf': { + 'wf_parameters': wf_para_scf, + 'structure': structure, + 'calc_parameters': parameters, + 'options': options, + 'inpgen': InpgenCode, + 'fleur': FleurCode + }, + 'wf_parameters': wf_para, + 'fleur': FleurCode, + 'options': options + } + + # now run calculation + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_dmi_FePt.tar.gz') + + #out, node = run_with_cache(inputs, process_class=FleurDMIWorkChain) + #with enable_caching(): + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(FleurDMIWorkChain, **inputs) + print(out) + print(node) + print(get_workchain_report(node, 'REPORT')) + + assert node.is_finished_ok + + outpara = out.get('out', None) + assert outpara is not None + outpara = outpara.get_dict() + print(outpara) + + # check output + assert outpara.get('warnings') == [] + assert outpara.get('phi') == [ + 3.14159265, 3.14159265, 4.71238265, 3.14159265, 3.14159265, 4.71238265, 3.14159265, 3.14159265, 4.71238265, + 3.14159265, 3.14159265, 4.71238265 + ] + assert outpara.get('theta') == [ + 0.0, -1.57079, -1.57079, 0.0, -1.57079, -1.57079, 0.0, -1.57079, -1.57079, 0.0, -1.57079, -1.57079 + ] + assert outpara.get('q_vectors') == [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.125, 0.0, 0.0], + [0.125, 0.0, 0.0], [0.125, 0.0, 0.0], [0.25, 0.0, 0.0], [0.25, 0.0, 0.0], + [0.25, 0.0, 0.0], [0.375, 0.0, 0.0], [0.375, 0.0, 0.0], [0.375, 0.0, 0.0]] + assert outpara.get('is_it_force_theorem') + assert pytest.approx(outpara.get('soc_energies')) == [ + 0.0, 0.0, 0.0, 3.2653663495186e-06, 0.0, 0.0068542760815019, 4.625935661818e-06, 0.0, 0.0065824343329045, + 6.5307326990371e-06, 0.0, -0.0020811268200932 + ] + + +@pytest.mark.skip(reason='not implemented') +@pytest.mark.timeout(5000, method='thread') +def test_fleur_dmi_validation_wrong_inputs(fleur_local_code, inpgen_local_code): + """ + Test the validation behavior of FleurMaeWorkChain if wrong input is provided it should throw + an exitcode and not start a Fleur run or crash + """ + from aiida.orm import Dict + + # prepare input nodes and dicts + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 60 * 60, + 'custom_scheduler_commands': '' + } + options = Dict(dict=options).store() + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + ################ + # Create builders + # interface of exposed scf is tested elsewhere + + #spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', + # message="Invalid workchain parameters.") + #spec.exit_code(231, 'ERROR_INVALID_INPUT_CONFIG', + # message="Invalid input configuration.") + #spec.exit_code(233, 'ERROR_INVALID_CODE_PROVIDED', + # message="Invalid code node specified, check inpgen and fleur code nodes.") + + # 1. create inputs with wrong wf parameters + inputs1 = {} + + # 2. create inputs with wrong code + # 3. create inputs with invalid input config + + ################### + # now run the builders all should fail early with exit codes + + # 1. structure and fleurinp given + out, node = run_get_node(FleurDMIWorkChain, **inputs1) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 diff --git a/tests/workflows/test_eos_workchain.py b/tests/workflows/test_eos_workchain.py index 75fc10ef7..d03618a7b 100644 --- a/tests/workflows/test_eos_workchain.py +++ b/tests/workflows/test_eos_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,200 +9,151 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains test for the eos workchain, short, interface and regression ''' -from __future__ import absolute_import -from __future__ import print_function import pytest import os from aiida.engine import run_get_node +from aiida import orm + import aiida_fleur from aiida_fleur.workflows.eos import FleurEosWorkChain -from ..conftest import run_regression_tests - aiida_path = os.path.dirname(aiida_fleur.__file__) TEST_INP_XML_PATH = os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml') CALC_ENTRY_POINT = 'fleur.fleur' CALC2_ENTRY_POINT = 'fleur.inpgen' -# tests -#@pytest.mark.skip -@pytest.mark.usefixtures('aiida_profile', 'clear_database') -class Test_FleurEosWorkChain: +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_eos_structure_Si(with_export_cache, fleur_local_code, inpgen_local_code, generate_structure, + clear_database_after_test): """ - Regression tests for the FleurEosWorkChain + full example using scf workflow with just a fleurinp data as input. + Several fleur runs needed till convergence """ - @pytest.mark.skip - @pytest.mark.timeout(500, method='thread') - def test_fleur_eos_structure_Si(self, run_with_cache, fleur_local_code, inpgen_local_code, generate_structure2, - clear_spec): - """ - full example using scf workflow with just a fleurinp data as input. - Several fleur runs needed till convergence - """ - from aiida.orm import Code, load_node, Dict, StructureData - - options = { - 'resources': { - 'num_machines': 1, - 'num_mpiprocs_per_machine': 1 - }, - 'max_wallclock_seconds': 10 * 60, - 'withmpi': False, - 'custom_scheduler_commands': '' - } - wf_param = {'points': 7, 'step': 0.002, 'guess': 1.00} - - calc_parameters = { - 'atom': { - 'element': 'Si', - 'rmt': 2.1, - 'jri': 981, - 'lmax': 8, - 'lnonsph': 6 - }, - 'comp': { - 'kmax': 3.4 - }, - 'kpt': { - 'div1': 10, - 'div2': 10, - 'div3': 10, - 'tkb': 0.0005 - } - } - - # Fe fcc structure - bohr_a_0 = 0.52917721092 # A - a = 3.4100000000 * 2**(0.5) - cell = [[a, 0, 0], [0, a, 0], [0, 0, a]] - structure = StructureData(cell=cell) - structure.append_atom(position=(0., 0., 0.), symbols='Fe', name='Fe1') - structure.append_atom(position=(0.5 * a, 0.5 * a, 0.0 * a), symbols='Fe', name='Fe2') - structure.append_atom(position=(0.5 * a, 0.0 * a, 0.5 * a), symbols='Fe', name='Fe31') - structure.append_atom(position=(0.0 * a, 0.5 * a, 0.5 * a), symbols='Fe', name='Fe43') - calc_parameters = { - 'comp': { - 'kmax': 3.4, - }, - 'atom': { - 'element': 'Fe', - 'bmu': 2.5, - 'rmt': 2.15 - }, - 'kpt': { - 'div1': 4, - 'div2': 4, - 'div3': 4 - } + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 10 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + wf_param = {'points': 3, 'step': 0.02, 'guess': 1.03} + + calc_parameters = { + 'atom': { + 'element': 'Si', + 'rmt': 2.1, + 'jri': 981, + 'lmax': 8, + 'lnonsph': 6 + }, + 'comp': { + 'kmax': 3.4 + }, + 'kpt': { + 'div1': 10, + 'div2': 10, + 'div3': 10, + 'tkb': 0.0005 } + } + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + # create process builder to set parameters + builder = FleurEosWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur FleurEosWorkChain test for Si bulk' + builder.metadata.label = 'FleurEosWorkChain_test_Si_bulk' + builder.structure = generate_structure().store() #generate_structure2().store() + builder.wf_parameters = orm.Dict(dict=wf_param).store() + builder.scf = { + 'fleur': FleurCode, + 'inpgen': InpgenCode, + 'options': orm.Dict(dict=options).store(), + 'calc_parameters': orm.Dict(dict=calc_parameters).store() + } + print(builder) + # now run calculation + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_eos_si_structure.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + + print(out) + print(node) + + outpara = out.get('output_eos_wc_para', None) + assert outpara is not None + outpara = outpara.get_dict() + print(outpara) + + outstruc = out.get('output_eos_wc_structure', None) + assert outstruc is not None + + assert node.is_finished_ok + + # check output + #distance, bulk modulus, optimal structure, opt scaling + assert abs(outpara.get('scaling_gs') - 1.0260318638379) < 1e-5 + # assert outpara.get('warnings') == ['Groundstate volume was not in the scaling range.'] + # assert outpara.get('info') == ['Consider rerunning around point 0.9926854655857787'] - wf_para_scf = { - 'fleur_runmax': 2, - 'itmax_per_run': 120, - 'density_converged': 0.2, - 'serial': True, - 'mode': 'density' - } - FleurCode = fleur_local_code - InpgenCode = inpgen_local_code - - # create process builder to set parameters - builder = FleurEosWorkChain.get_builder() - builder.metadata.description = 'Simple Fleur FleurEosWorkChain test for Si bulk' - builder.metadata.label = 'FleurEosWorkChain_test_Si_bulk' - builder.structure = structure.store() #generate_structure2().store() - builder.wf_parameters = Dict(dict=wf_param).store() - builder.scf = { - 'fleur': FleurCode, - 'inpgen': InpgenCode, - 'options': Dict(dict=options).store(), - 'wf_parameters': Dict(dict=wf_para_scf).store(), - 'calc_parameters': Dict(dict=calc_parameters).store() - } - print(builder) - # now run calculation - out, node = run_with_cache(builder) - - print(out) - print(node) - - outpara = out.get('output_eos_wc_para', None) - assert outpara is not None - outpara = outpara.get_dict() - print(outpara) - - outstruc = out.get('output_eos_wc_structure', None) - assert outstruc is not None - - assert node.is_finished_ok - - # check output - #distance, bulk modulus, optimal structure, opt scaling - assert abs(outpara.get('scaling_gs') - 0.99268546558578) < 10**14 - assert outpara.get('warnings') == ['Groundstate volume was not in the scaling range.'] - assert outpara.get('info') == ['Consider rerunning around point 0.9926854655857787'] - - @pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') - @pytest.mark.timeout(500, method='thread') - def test_fleur_eos_validation_wrong_inputs(self, run_with_cache, mock_code_factory, generate_structure2): - """ - Test the validation behavior of FleurEosWorkChain if wrong input is provided it should throw - an exitcode and not start a Fleur run or crash - """ - from aiida.orm import Dict - - # prepare input nodes and dicts - options = { - 'resources': { - 'num_machines': 1, - 'num_mpiprocs_per_machine': 1 - }, - 'max_wallclock_seconds': 5 * 60, - 'withmpi': False, - 'custom_scheduler_commands': '' - } - options = Dict(dict=options).store() - - FleurCode = mock_code_factory( - label='fleur', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), 'calc_data_dir/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=['cdnc', 'out', 'FleurInputSchema.xsd', 'cdn.hdf', 'usage.json', 'cdn??']) - InpgenCode = mock_code_factory(label='inpgen', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), - 'calc_data_dir/'), - entry_point=CALC2_ENTRY_POINT, - ignore_files=['_aiidasubmit.sh', 'FleurInputSchema.xsd']) - - wf_parameters = Dict(dict={'points': 9, 'step': 0.002, 'guess': 1.00, 'wrong_key': None}) - wf_parameters.store() - structure = generate_structure2() - structure.store() - - ################ - # Create builders - # interface of exposed scf is tested elsewhere - - # 1. create builder with wrong wf parameters - builder_additionalkeys = FleurEosWorkChain.get_builder() - builder_additionalkeys.structure = structure - builder_additionalkeys.wf_parameters = wf_parameters - builder_additionalkeys.scf.fleur = FleurCode - builder_additionalkeys.scf.inpgen = InpgenCode - - ################### - # now run the builders all should fail early with exit codes - - # 1. structure and fleurinp given - out, node = run_get_node(builder_additionalkeys) - assert out == {} - assert node.is_finished - assert not node.is_finished_ok - assert node.exit_status == 230 +@pytest.mark.usefixtures('aiida_profile', 'clear_database') +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_eos_validation_wrong_inputs(fleur_local_code, inpgen_local_code, generate_structure2): + """ + Test the validation behavior of FleurEosWorkChain if wrong input is provided it should throw + an exitcode and not start a Fleur run or crash + """ + from aiida.orm import Dict + + # prepare input nodes and dicts + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + options = Dict(dict=options).store() + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + wf_parameters = Dict(dict={'points': 9, 'step': 0.002, 'guess': 1.00, 'wrong_key': None}) + wf_parameters.store() + structure = generate_structure2() + structure.store() + + ################ + # Create builders + # interface of exposed scf is tested elsewhere + + # 1. create builder with wrong wf parameters + builder_additionalkeys = FleurEosWorkChain.get_builder() + builder_additionalkeys.structure = structure + builder_additionalkeys.wf_parameters = wf_parameters + builder_additionalkeys.scf.fleur = FleurCode + builder_additionalkeys.scf.inpgen = InpgenCode + + ################### + # now run the builders all should fail early with exit codes + + # 1. structure and fleurinp given + out, node = run_get_node(builder_additionalkeys) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 @pytest.mark.usefixtures('aiida_profile', 'clear_database') diff --git a/tests/workflows/test_initial_cls_workchain.py b/tests/workflows/test_initial_cls_workchain.py index 2ce44ed65..cfd2f234a 100644 --- a/tests/workflows/test_initial_cls_workchain.py +++ b/tests/workflows/test_initial_cls_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -11,9 +10,6 @@ ############################################################################### ''' Contains tests for the FleurInitialCLSWorkChain. ''' -from __future__ import absolute_import -from __future__ import print_function - import pytest import aiida_fleur import os @@ -32,7 +28,7 @@ class Test_FleurInitialCLSWorkChain(): @pytest.mark.timeout(500, method='thread') def test_fleur_initial_cls_W(self, run_with_cache, inpgen_local_code, fleur_local_code, generate_structure_W, - export_cache, load_cache, clear_spec): + export_cache, load_cache): """ full example using FleurInitialCLSWorkChain with just elemental W as input (W, onw atoms per unit cell) diff --git a/tests/workflows/test_mae_workchain.py b/tests/workflows/test_mae_workchain.py index 99dd4eaf3..d9bf1576e 100644 --- a/tests/workflows/test_mae_workchain.py +++ b/tests/workflows/test_mae_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -9,176 +8,177 @@ # For further information please visit http://www.flapw.de or # # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### -''' Various tests for the FleurMaeWorkChain. ''' -from __future__ import absolute_import -from __future__ import print_function +''' Various tests for the FleurMaeWorkChain, different groupping ''' +# Here we test if the interfaces of the workflows are still the same import pytest import aiida_fleur import os from aiida.engine import run_get_node +from aiida.cmdline.utils.common import get_workchain_report from aiida_fleur.workflows.mae import FleurMaeWorkChain +aiida_path = os.path.dirname(aiida_fleur.__file__) -# tests -@pytest.mark.usefixtures('aiida_profile', 'clear_database') -class Test_FleurMaeWorkChain: + +@pytest.mark.regression_test +@pytest.mark.timeout(1000, method='thread') +def test_fleur_mae_FePt_film( + clear_database, + with_export_cache, #run_with_cache, + fleur_local_code, + inpgen_local_code): """ - Regression tests for the FleurEosWorkChain + full example using mae workflow with FePt film structure as input. """ + from aiida.orm import Code, load_node, Dict, StructureData + from aiida.manage.caching import enable_caching - @pytest.mark.skip(reason='aiida-testing buggy, todo check, aiida-fleur fixture') - @pytest.mark.timeout(500, method='thread') - def test_fleur_mae_FePt_film(self, run_with_cache, fleur_local_code, inpgen_local_code): - """ - full example using mae workflow with FePt film structure as input. - """ - from aiida.orm import Code, load_node, Dict, StructureData - - options = Dict( - dict={ - 'resources': { - 'num_machines': 1, - 'num_mpiprocs_per_machine': 1 - }, - 'max_wallclock_seconds': 60 * 60, - 'queue_name': '', - 'custom_scheduler_commands': '' - }) - - wf_para_scf = { - 'fleur_runmax': 2, - 'itmax_per_run': 120, - 'density_converged': 0.4, - 'serial': False, - 'mode': 'density' - } - - wf_para_scf = Dict(dict=wf_para_scf) - - wf_para = Dict( - dict={ - 'sqa_ref': [0.7, 0.7], - 'use_soc_ref': False, - 'sqas_theta': [0.0, 1.57079, 1.57079], - 'sqas_phi': [0.0, 0.0, 1.57079], - 'serial': False, - 'soc_off': [], - 'inpxml_changes': [], - }) - - bohr_a_0 = 0.52917721092 # A - a = 7.497 * bohr_a_0 - cell = [[0.7071068 * a, 0.0, 0.0], [0.0, 1.0 * a, 0.0], [0.0, 0.0, 0.7071068 * a]] - structure = StructureData(cell=cell) - structure.append_atom(position=(0.0, 0.0, -1.99285 * bohr_a_0), symbols='Fe', name='Fe123') - structure.append_atom(position=(0.5 * 0.7071068 * a, 0.5 * a, 0.0), symbols='Pt') - structure.append_atom(position=(0., 0., 2.65059 * bohr_a_0), symbols='Pt') - structure.pbc = (True, True, False) - - parameters = Dict( - dict={ - 'atom': { - 'element': 'Pt', - 'lmax': 6 - }, - 'atom2': { - 'element': 'Fe', - 'lmax': 6, - }, - 'comp': { - 'kmax': 3.2, - }, - 'kpt': { - 'div1': 8, #20, - 'div2': 12, #24, - 'div3': 1 - } - }) - - FleurCode = fleur_local_code - InpgenCode = inpgen_local_code - - inputs = { - 'scf': { - 'wf_parameters': wf_para_scf, - 'structure': structure, - 'calc_parameters': parameters, - 'options': options, - 'inpgen': InpgenCode, - 'fleur': FleurCode - }, - 'wf_parameters': wf_para, - 'fleur': FleurCode, - 'options': options - } - - # now run calculation - out, node = run_with_cache(inputs, process_class=FleurMaeWorkChain) - - print(out) - print(node) - - assert node.is_finished_ok - - outpara = out.get('out', None) - assert outpara is not None - outpara = outpara.get_dict() - print(outpara) - - # check output - assert outpara.get('warnings') == [] - assert outpara.get('phi') == [0.0, 0.0, 1.57079] - assert outpara.get('theta') == [0.1, 1.57079, 1.57079] - assert outpara.get('is_it_force_theorem') - assert outpara.get('maes') == [0.0039456509729923, 0.0026014085035566, 0.0] - - @pytest.mark.skip - @pytest.mark.timeout(500, method='thread') - def test_fleur_mae_validation_wrong_inputs(self, fleur_local_code, inpgen_local_code): - """ - Test the validation behavior of FleurMaeWorkChain if wrong input is provided it should throw - an exitcode and not start a Fleur run or crash - """ - from aiida.orm import Dict - - # prepare input nodes and dicts - options = { + options = Dict( + dict={ 'resources': { 'num_machines': 1, 'num_mpiprocs_per_machine': 1 }, - 'max_wallclock_seconds': 5 * 60, - 'custom_scheduler_commands': '' - } - options = Dict(dict=options).store() - - FleurCode = fleur_local_code - InpgenCode = inpgen_local_code - - ################ - # Create builders - # interface of exposed scf is tested elsewhere - - #spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', - # message="Invalid workchain parameters.") - #spec.exit_code(231, 'ERROR_INVALID_INPUT_CONFIG', - # message="Invalid input configuration.") - #spec.exit_code(233, 'ERROR_INVALID_CODE_PROVIDED', - # message="Invalid code node specified, check inpgen and fleur code nodes.") - - # 1. create inputs with wrong wf parameters - inputs1 = {} - - # 2. create inputs with wrong code - # 3. create inputs with invalid input config - - ################### - # now run the builders all should fail early with exit codes - - # 1. structure and fleurinp given - out, node = run_get_node(FleurMaeWorkChain, **inputs1) - assert out == {} - assert node.is_finished - assert not node.is_finished_ok - assert node.exit_status == 230 + 'max_wallclock_seconds': 60 * 60, + 'queue_name': '', + 'custom_scheduler_commands': '', + 'withmpi': False, + }) + + wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.3, 'mode': 'density'} + + wf_para_scf = Dict(dict=wf_para_scf) + + wf_para = Dict( + dict={ + 'sqa_ref': [0.7, 0.7], + 'use_soc_ref': False, + 'sqas_theta': [0.0, 1.57079, 1.57079], + 'sqas_phi': [0.0, 0.0, 1.57079], + 'soc_off': [], + 'inpxml_changes': [], + }) + + bohr_a_0 = 0.52917721092 # A + a = 7.497 * bohr_a_0 + cell = [[0.7071068 * a, 0.0, 0.0], [0.0, 1.0 * a, 0.0], [0.0, 0.0, 0.7071068 * a]] + structure = StructureData(cell=cell) + structure.append_atom(position=(0.0, 0.0, -1.99285 * bohr_a_0), symbols='Fe', name='Fe123') + structure.append_atom(position=(0.5 * 0.7071068 * a, 0.5 * a, 0.0), symbols='Pt') + structure.append_atom(position=(0., 0., 2.65059 * bohr_a_0), symbols='Pt') + structure.pbc = (True, True, False) + + parameters = Dict( + dict={ + 'atom': { + 'element': 'Pt', + 'lmax': 6 + }, + 'atom2': { + 'element': 'Fe', + 'lmax': 6, + }, + 'comp': { + 'kmax': 3.2, + }, + 'kpt': { + 'div1': 8, #20, + 'div2': 12, #24, + 'div3': 1 + } + }) + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + inputs = { + 'scf': { + 'wf_parameters': wf_para_scf, + 'structure': structure, + 'calc_parameters': parameters, + 'options': options, + 'inpgen': InpgenCode, + 'fleur': FleurCode + }, + 'wf_parameters': wf_para, + 'fleur': FleurCode, + 'options': options + } + + # now run calculation + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_mae_FePt.tar.gz') + + #out, node = run_with_cache(inputs, process_class=FleurMaeWorkChain) + #with enable_caching(): + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(FleurMaeWorkChain, **inputs) + print(out) + print(node) + print(get_workchain_report(node, 'REPORT')) + + assert node.is_finished_ok + + outpara = out.get('output_mae_wc_para', None) + assert outpara is not None + outpara = outpara.get_dict() + print(outpara) + + # check output + assert outpara.get('warnings') == [] + assert outpara.get('phi') == [0.0, 0.0, 1.57079] + assert outpara.get('theta') == [0.0, 1.57079, 1.57079] + assert outpara.get('is_it_force_theorem') + assert outpara.get('maes') == [0.0036191143706664, 0.0022422182265768, 0.0] + #assert outpara.get('maes') == [0.0039456509729923, 0.0026014085035566, 0.0] #TODO; check if this result is actually right + + +@pytest.mark.skip(reason='not implemented') +@pytest.mark.timeout(5000, method='thread') +def test_fleur_mae_validation_wrong_inputs(fleur_local_code, inpgen_local_code): + """ + Test the validation behavior of FleurMaeWorkChain if wrong input is provided it should throw + an exitcode and not start a Fleur run or crash + """ + from aiida.orm import Dict + + # prepare input nodes and dicts + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 60 * 60, + 'custom_scheduler_commands': '' + } + options = Dict(dict=options).store() + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + ################ + # Create builders + # interface of exposed scf is tested elsewhere + + #spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', + # message="Invalid workchain parameters.") + #spec.exit_code(231, 'ERROR_INVALID_INPUT_CONFIG', + # message="Invalid input configuration.") + #spec.exit_code(233, 'ERROR_INVALID_CODE_PROVIDED', + # message="Invalid code node specified, check inpgen and fleur code nodes.") + + # 1. create inputs with wrong wf parameters + inputs1 = {} + + # 2. create inputs with wrong code + # 3. create inputs with invalid input config + + ################### + # now run the builders all should fail early with exit codes + + # 1. structure and fleurinp given + out, node = run_get_node(FleurMaeWorkChain, **inputs1) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 diff --git a/tests/workflows/test_relax_workchain.py b/tests/workflows/test_relax_workchain.py index 4fd055ce5..3e5c51012 100644 --- a/tests/workflows/test_relax_workchain.py +++ b/tests/workflows/test_relax_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,23 +9,132 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains tests for the FleurRelaxWorkChain. ''' -from __future__ import absolute_import -from __future__ import print_function - import pytest import aiida_fleur import os + from aiida.engine import run_get_node -from aiida_fleur.workflows.relax import FleurRelaxWorkChain +from aiida import orm +from aiida.cmdline.utils.common import get_workchain_report, get_calcjob_report -from ..conftest import run_regression_tests +from aiida_fleur.workflows.relax import FleurRelaxWorkChain aiida_path = os.path.dirname(aiida_fleur.__file__) -TEST_INP_XML_PATH = os.path.join(aiida_path, 'tests/files/inpxml/Si/inp.xml') +TEST_INP_XML_PATH = os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml') CALC_ENTRY_POINT = 'fleur.fleur' CALC2_ENTRY_POINT = 'fleur.inpgen' +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_relax_fleurinp_Si_bulk(with_export_cache, fleur_local_code, create_fleurinp, clear_database): + """ + full example using FleurRelaxWorkChain with just a fleurinp data as input. + Several fleur runs needed till convergence + """ + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + + FleurCode = fleur_local_code + + # create process builder to set parameters + builder = FleurRelaxWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur SCF test for Si bulk with fleurinp data given' + builder.metadata.label = 'FleurSCF_test_Si_bulk' + builder.scf.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() + builder.scf.options = orm.Dict(dict=options).store() + builder.scf.fleur = FleurCode + #print(builder) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_relax_fleurinp_Si.tar.gz') + with with_export_cache(data_dir_abspath=data_dir_path): + out, node = run_get_node(builder) + #print(out) + #print(node) + + print(get_workchain_report(node, 'REPORT')) + + #assert node.is_finished_ok + # check output + n = out['output_relax_wc_para'] + n = n.get_dict() + + print(get_workchain_report(orm.load_node(n['last_scf_wc_uuid']), 'REPORT')) + + print(n) + #Dummy checks + assert n.get('errors') == [] + assert n.get('force') == [0.0] + assert abs(n.get('energy') - -15784.562888656) < 1e-6 + + relax_struc = out['optimized_structure'] + + +@pytest.mark.regression_test +@pytest.mark.timeout(500, method='thread') +def test_fleur_relax_validation_wrong_inputs(fleur_local_code, inpgen_local_code, generate_structure2): + """ + Test the validation behavior of FleurRelaxWorkChain if wrong input is provided it should throw + an exitcode and not start a Fleur run or crash + """ + from aiida.orm import Dict + + # prepare input nodes and dicts + options = { + 'resources': { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1 + }, + 'max_wallclock_seconds': 5 * 60, + 'withmpi': False, + 'custom_scheduler_commands': '' + } + options = Dict(dict=options).store() + + FleurCode = fleur_local_code + InpgenCode = inpgen_local_code + + wf_parameters = Dict(dict={ + 'relax_iter': 5, + 'film_distance_relaxation': False, + 'force_criterion': 0.001, + 'wrong_key': None + }) + wf_parameters.store() + structure = generate_structure2() + structure.store() + + ################ + # Create builders + # interface of exposed scf is tested elsewhere + + # 1. create builder with wrong wf parameters + builder_additionalkeys = FleurRelaxWorkChain.get_builder() + builder_additionalkeys.scf.structure = structure + builder_additionalkeys.wf_parameters = wf_parameters + builder_additionalkeys.scf.fleur = FleurCode + builder_additionalkeys.scf.inpgen = InpgenCode + + ################### + # now run the builders all should fail early with exit codes + + # 1. structure and fleurinp given + out, node = run_get_node(builder_additionalkeys) + assert out == {} + assert node.is_finished + assert not node.is_finished_ok + assert node.exit_status == 230 + + # tests @pytest.mark.usefixtures('aiida_profile', 'clear_database') class Test_FleurRelaxWorkChain(): @@ -34,43 +142,6 @@ class Test_FleurRelaxWorkChain(): Regression tests for the FleurRelaxWorkChain """ - @pytest.mark.skip(reason='Test is not implemented') - @pytest.mark.timeout(500, method='thread') - def test_fleur_relax_fleurinp_Si_bulk(self, run_with_cache, mock_code_factory, create_fleurinp): - """ - full example using FleurRelaxWorkChain with just a fleurinp data as input. - Several fleur runs needed till convergence - """ - from aiida.orm import Code, load_node, Dict, StructureData - from numpy import array - - options = { - 'resources': { - 'num_machines': 1 - }, - 'max_wallclock_seconds': 5 * 60, - 'withmpi': False, - 'custom_scheduler_commands': '' - } - - FleurCode = mock_code = mock_code_factory( - label='fleur', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data_dir/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=['_aiidasubmit.sh', 'cdnc', 'out', 'FleurInputSchema.xsd', 'cdn.hdf', 'usage.json', 'cdn??']) - # create process builder to set parameters - builder = FleurRelaxWorkChain.get_builder() - builder.metadata.description = 'Simple Fleur relax test for Si bulk with fleurinp data given' - builder.metadata.label = 'Fleurrelax_test_Si_bulk' - builder.fleurinp = create_fleurinp(TEST_INP_XML_PATH) - builder.options = Dict(dict=options) - builder.fleur = FleurCode - - # now run calculation - out, node = run_with_cache(builder) - - # check output - @pytest.mark.skip(reason='Test is not implemented') @pytest.mark.timeout(500, method='thread') def test_fleur_relax_structure_Si(self, run_with_cache, mock_code_factory): @@ -95,69 +166,6 @@ def test_fleur_relax_continue_converged(self, run_with_cache, mock_code_factory) """ assert False - @pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') - @pytest.mark.timeout(500, method='thread') - def test_fleur_relax_validation_wrong_inputs(self, run_with_cache, mock_code_factory, generate_structure2): - """ - Test the validation behavior of FleurRelaxWorkChain if wrong input is provided it should throw - an exitcode and not start a Fleur run or crash - """ - from aiida.orm import Dict - - # prepare input nodes and dicts - options = { - 'resources': { - 'num_machines': 1, - 'num_mpiprocs_per_machine': 1 - }, - 'max_wallclock_seconds': 5 * 60, - 'withmpi': False, - 'custom_scheduler_commands': '' - } - options = Dict(dict=options).store() - - FleurCode = mock_code_factory( - label='fleur', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), 'calc_data_dir/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=['cdnc', 'out', 'FleurInputSchema.xsd', 'cdn.hdf', 'usage.json', 'cdn??']) - InpgenCode = mock_code_factory(label='inpgen', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), - 'calc_data_dir/'), - entry_point=CALC2_ENTRY_POINT, - ignore_files=['_aiidasubmit.sh', 'FleurInputSchema.xsd']) - - wf_parameters = Dict(dict={ - 'relax_iter': 5, - 'film_distance_relaxation': False, - 'force_criterion': 0.001, - 'wrong_key': None - }) - wf_parameters.store() - structure = generate_structure2() - structure.store() - - ################ - # Create builders - # interface of exposed scf is tested elsewhere - - # 1. create builder with wrong wf parameters - builder_additionalkeys = FleurRelaxWorkChain.get_builder() - builder_additionalkeys.scf.structure = structure - builder_additionalkeys.wf_parameters = wf_parameters - builder_additionalkeys.scf.fleur = FleurCode - builder_additionalkeys.scf.inpgen = InpgenCode - - ################### - # now run the builders all should fail early with exit codes - - # 1. structure and fleurinp given - out, node = run_get_node(builder_additionalkeys) - assert out == {} - assert node.is_finished - assert not node.is_finished_ok - assert node.exit_status == 230 - # maybe validate common interface of code acknostic worklfows and builders, to make sure it can take # the protocol. diff --git a/tests/workflows/test_scf_workchain.py b/tests/workflows/test_scf_workchain.py index 85fe94622..0cb92f826 100644 --- a/tests/workflows/test_scf_workchain.py +++ b/tests/workflows/test_scf_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -10,9 +9,6 @@ # http://aiida-fleur.readthedocs.io/en/develop/ # ############################################################################### ''' Contains various tests for the scf workchain ''' -from __future__ import absolute_import -from __future__ import print_function - import pytest import os from aiida.orm import Code, load_node, Dict, StructureData @@ -23,24 +19,13 @@ from aiida_fleur.workflows.scf import FleurScfWorkChain from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain -from ..conftest import run_regression_tests - aiida_path = os.path.dirname(aiida_fleur.__file__) TEST_INP_XML_PATH = os.path.join(aiida_path, '../tests/files/inpxml/Si/inp.xml') -CALC_ENTRY_POINT = 'fleur.fleur' -CALC2_ENTRY_POINT = 'fleur.inpgen' -# tests -@pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') +@pytest.mark.regression_test @pytest.mark.timeout(500, method='thread') -def test_fleur_scf_fleurinp_Si( - #run_with_cache, - with_export_cache, - fleur_local_code, - create_fleurinp, - clear_database, - clear_spec): +def test_fleur_scf_fleurinp_Si(with_export_cache, fleur_local_code, create_fleurinp, clear_database): """ full example using scf workflow with just a fleurinp data as input. Several fleur runs needed till convergence @@ -55,15 +40,13 @@ def test_fleur_scf_fleurinp_Si( 'custom_scheduler_commands': '' } - FleurCode = fleur_local_code - # create process builder to set parameters builder = FleurScfWorkChain.get_builder() builder.metadata.description = 'Simple Fleur SCF test for Si bulk with fleurinp data given' builder.metadata.label = 'FleurSCF_test_Si_bulk' builder.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() builder.options = Dict(dict=options).store() - builder.fleur = FleurCode + builder.fleur = fleur_local_code #print(builder) # now run calculation @@ -89,10 +72,10 @@ def test_fleur_scf_fleurinp_Si( #assert abs(n.get('starting_fermi_energy') - 0.409241) < 10**-14 -@pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') +@pytest.mark.regression_test @pytest.mark.timeout(500, method='thread') def test_fleur_scf_structure_Si(run_with_cache, with_export_cache, clear_database, fleur_local_code, inpgen_local_code, - generate_structure2, clear_spec): + generate_structure2): """ Full regression test of FleurScfWorkchain starting with a crystal structure and parameters Check if calc parameters are given through, check if wf default parameters are updated @@ -107,10 +90,8 @@ def test_fleur_scf_structure_Si(run_with_cache, with_export_cache, clear_databas 'withmpi': False, 'custom_scheduler_commands': '' } - FleurCode = fleur_local_code - InpgenCode = inpgen_local_code - wf_parameters = {'add_comp_para': {'serial': True}, 'itmax_per_run': 30} + wf_parameters = {'itmax_per_run': 30} calc_parameters = { 'atom': { @@ -144,8 +125,8 @@ def test_fleur_scf_structure_Si(run_with_cache, with_export_cache, clear_databas builder.options = Dict(dict=options).store() builder.calc_parameters = Dict(dict=calc_parameters).store() builder.wf_parameters = Dict(dict=wf_parameters).store() - builder.fleur = FleurCode.store() - builder.inpgen = InpgenCode.store() + builder.fleur = fleur_local_code + builder.inpgen = inpgen_local_code print(builder) # now run scf with cache fixture @@ -162,14 +143,19 @@ def test_fleur_scf_structure_Si(run_with_cache, with_export_cache, clear_databas n = out['output_scf_wc_para'] n = n.get_dict() print(n) - assert abs(n.get('distance_charge') - 8.0987e-06) < 2.0e-6 + #The two distances correspond to the scenario where + # 1. The inpgen ignores the set Muffin-tin radius and uses it's default + #assert abs(n.get('distance_charge') - 8.0987e-06) < 2.0e-6 + # 2. The set muffin-tin radius is respected + assert abs(n.get('distance_charge') - 1.67641e-05) < 2.0e-6 assert n.get('errors') == [] +@pytest.mark.regression_test @pytest.mark.skip(reason='todo investigate, SCF workflow returns true, bug or caching issue') @pytest.mark.timeout(500, method='thread') def test_fleur_scf_non_convergence(run_with_cache, clear_database, fleur_local_code, inpgen_local_code, - generate_structure2, clear_spec): + generate_structure2): """ Full regression test of FleurScfWorkchain starting with a crystal structure and parameters Check if calc parameters are given through, check if wf default parameters are updated @@ -184,10 +170,8 @@ def test_fleur_scf_non_convergence(run_with_cache, clear_database, fleur_local_c 'withmpi': False, 'custom_scheduler_commands': '' } - FleurCode = fleur_local_code - InpgenCode = inpgen_local_code - wf_parameters = {'add_comp_para': {'serial': True}, 'itmax_per_run': 3} + wf_parameters = {'itmax_per_run': 3} calc_parameters = { 'atom': { @@ -216,8 +200,8 @@ def test_fleur_scf_non_convergence(run_with_cache, clear_database, fleur_local_c builder.options = Dict(dict=options).store() builder.calc_parameters = Dict(dict=calc_parameters).store() builder.wf_parameters = Dict(dict=wf_parameters).store() - builder.fleur = FleurCode.store() - builder.inpgen = InpgenCode.store() + builder.fleur = fleur_local_code + builder.inpgen = inpgen_local_code print(builder) # now run scf with cache fixture @@ -229,17 +213,9 @@ def test_fleur_scf_non_convergence(run_with_cache, clear_database, fleur_local_c assert node.exit_status == 362 -@pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') +@pytest.mark.regression_test @pytest.mark.timeout(500, method='thread') -def test_fleur_scf_fleurinp_Si_modifications( - #run_with_cache, - with_export_cache, - #mock_code_factory, - #aiida_local_code_factory, - fleur_local_code, - create_fleurinp, - clear_database, - clear_spec): +def test_fleur_scf_fleurinp_Si_modifications(with_export_cache, fleur_local_code, create_fleurinp, clear_database): """ Full regression test of FleurScfWorkchain starting with a fleurinp data, but adjusting the Fleur input file before the fleur run. @@ -251,9 +227,6 @@ def test_fleur_scf_fleurinp_Si_modifications( 'energy_converged': 0.002, 'force_converged': 0.002, 'mode': 'density', # 'density', 'energy' or 'force' - 'add_comp_para': { - 'serial': True, - }, 'itmax_per_run': 30, 'force_dict': { 'qfix': 2, @@ -277,8 +250,6 @@ def test_fleur_scf_fleurinp_Si_modifications( 'custom_scheduler_commands': '' } - FleurCode = fleur_local_code - # create process builder to set parameters builder = FleurScfWorkChain.get_builder() builder.metadata.description = 'Simple Fleur SCF test for Si bulk with fleurinp data given and mod request' @@ -286,7 +257,7 @@ def test_fleur_scf_fleurinp_Si_modifications( builder.fleurinp = create_fleurinp(TEST_INP_XML_PATH).store() builder.options = Dict(dict=options).store() builder.wf_parameters = Dict(dict=wf_parameters).store() - builder.fleur = FleurCode + builder.fleur = fleur_local_code #print(builder) # now run calculation @@ -326,17 +297,14 @@ def test_fleur_scf_continue_converged(run_with_cache, mock_code_factory): assert False -@pytest.mark.skipif(not run_regression_tests, reason='Aiida-testing not there or not wanted.') +@pytest.mark.regression_test @pytest.mark.timeout(500, method='thread') -def test_fleur_scf_validation_wrong_inputs(run_with_cache, mock_code_factory, create_fleurinp, generate_structure2, - clear_spec, clear_database): +def test_fleur_scf_validation_wrong_inputs(fleur_local_code, inpgen_local_code, create_fleurinp, generate_structure2, + clear_database): """ Test the validation behavior of FleurScfWorkchain if wrong input is provided it should throw an exitcode and not start a Fleur run or crash """ - #from aiida.engine import run_get_node - - #clear_spec() # prepare input nodes and dicts options = { @@ -350,17 +318,6 @@ def test_fleur_scf_validation_wrong_inputs(run_with_cache, mock_code_factory, cr } options = Dict(dict=options).store() - FleurCode = mock_code_factory( - label='fleur', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), 'calc_data_dir/'), - entry_point=CALC_ENTRY_POINT, - ignore_files=['cdnc', 'out', 'FleurInputSchema.xsd', 'cdn.hdf', 'usage.json', 'cdn??']) - InpgenCode = mock_code_factory(label='inpgen', - data_dir_abspath=os.path.join(os.path.dirname(os.path.abspath(__file__)), - 'calc_data_dir/'), - entry_point=CALC2_ENTRY_POINT, - ignore_files=['_aiidasubmit.sh', 'FleurInputSchema.xsd']) - calc_parameters = Dict(dict={}) calc_parameters.store() structure = generate_structure2() @@ -376,27 +333,27 @@ def test_fleur_scf_validation_wrong_inputs(run_with_cache, mock_code_factory, cr builder_struc_fleurinp.structure = structure builder_struc_fleurinp.fleurinp = fleurinp builder_struc_fleurinp.options = options - builder_struc_fleurinp.fleur = FleurCode - builder_struc_fleurinp.inpgen = InpgenCode + builder_struc_fleurinp.fleur = fleur_local_code + builder_struc_fleurinp.inpgen = inpgen_local_code # 2. create builder structure no inpgen given builder_no_inpgen = FleurScfWorkChain.get_builder() builder_no_inpgen.structure = structure builder_no_inpgen.options = options - builder_no_inpgen.fleur = FleurCode + builder_no_inpgen.fleur = fleur_local_code - # 3. create builder no fleurcode given + # 3. create builder no fleur code given builder_no_fleur = FleurScfWorkChain.get_builder() builder_no_fleur.structure = structure builder_no_fleur.options = options - builder_no_fleur.inpgen = InpgenCode + builder_no_fleur.inpgen = inpgen_local_code # 4. wrong code given (here we swap) builder_wrong_code = FleurScfWorkChain.get_builder() builder_wrong_code.structure = structure builder_wrong_code.options = options - builder_wrong_code.inpgen = FleurCode - builder_wrong_code.fleur = InpgenCode + builder_wrong_code.inpgen = fleur_local_code + builder_wrong_code.fleur = inpgen_local_code # 5. create builder fleurinp and calc_parameter given @@ -404,8 +361,8 @@ def test_fleur_scf_validation_wrong_inputs(run_with_cache, mock_code_factory, cr builder_calc_para_fleurinp.calc_parameters = calc_parameters builder_calc_para_fleurinp.fleurinp = fleurinp builder_calc_para_fleurinp.options = options - builder_calc_para_fleurinp.fleur = FleurCode - builder_calc_para_fleurinp.inpgen = InpgenCode + builder_calc_para_fleurinp.fleur = fleur_local_code + builder_calc_para_fleurinp.inpgen = inpgen_local_code ################### # now run the buidlers all should fail early with exit codes diff --git a/tests/workflows/test_mae_workchain2.py b/tests/workflows/test_ssdisp_workchain.py similarity index 78% rename from tests/workflows/test_mae_workchain2.py rename to tests/workflows/test_ssdisp_workchain.py index bdf381a44..01945d77b 100644 --- a/tests/workflows/test_mae_workchain2.py +++ b/tests/workflows/test_ssdisp_workchain.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # @@ -11,23 +10,20 @@ ############################################################################### ''' Various tests for the FleurMaeWorkChain, different groupping ''' # Here we test if the interfaces of the workflows are still the same -from __future__ import absolute_import -from __future__ import print_function import pytest import aiida_fleur import os from aiida.engine import run_get_node -from aiida_fleur.workflows.mae import FleurMaeWorkChain +from aiida.cmdline.utils.common import get_workchain_report +from aiida_fleur.workflows.ssdisp import FleurSSDispWorkChain aiida_path = os.path.dirname(aiida_fleur.__file__) -# tests -#@pytest.mark.usefixtures("aiida_profile", "clear_database") -@pytest.mark.skip(reason='aiida-testing buggy, todo check, aiida-fleur fixture') -@pytest.mark.timeout(500, method='thread') -def test_fleur_mae_FePt_film( +@pytest.mark.regression_test +@pytest.mark.timeout(1000, method='thread') +def test_fleur_ssdisp_FePt_film( clear_database, with_export_cache, #run_with_cache, fleur_local_code, @@ -46,27 +42,22 @@ def test_fleur_mae_FePt_film( }, 'max_wallclock_seconds': 60 * 60, 'queue_name': '', - 'custom_scheduler_commands': '' + 'custom_scheduler_commands': '', + 'withmpi': False, }) - wf_para_scf = { - 'fleur_runmax': 2, - 'itmax_per_run': 120, - 'density_converged': 0.3, - 'serial': False, - 'mode': 'density' - } + wf_para_scf = {'fleur_runmax': 2, 'itmax_per_run': 120, 'density_converged': 0.3, 'mode': 'density'} wf_para_scf = Dict(dict=wf_para_scf) wf_para = Dict( dict={ - 'sqa_ref': [0.7, 0.7], - 'use_soc_ref': False, - 'sqas_theta': [0.0, 1.57079, 1.57079], - 'sqas_phi': [0.0, 0.0, 1.57079], - 'serial': False, - 'soc_off': [], + 'beta': { + 'all': 1.57079 + }, + 'prop_dir': [1.0, 0.0, 0.0], + 'q_vectors': [[0.0, 0.0, 0.0], [0.125, 0.0, 0.0], [0.250, 0.0, 0.0], [0.375, 0.0, 0.0]], + 'ref_qss': [0.0, 0.0, 0.0], 'inpxml_changes': [], }) @@ -117,33 +108,33 @@ def test_fleur_mae_FePt_film( } # now run calculation - data_dir_path = os.path.join(aiida_path, 'tests/workflows/caches/fleur_mae_FePt.tar.gz') + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_ssdisp_FePt.tar.gz') #out, node = run_with_cache(inputs, process_class=FleurMaeWorkChain) #with enable_caching(): with with_export_cache(data_dir_abspath=data_dir_path): - out, node = run_get_node(FleurMaeWorkChain, **inputs) + out, node = run_get_node(FleurSSDispWorkChain, **inputs) print(out) print(node) + print(get_workchain_report(node, 'REPORT')) assert node.is_finished_ok - outpara = out.get('output_mae_wc_para', None) + outpara = out.get('out', None) assert outpara is not None outpara = outpara.get_dict() print(outpara) # check output assert outpara.get('warnings') == [] - assert outpara.get('phi') == [0.0, 0.0, 1.57079] - assert outpara.get('theta') == [0.0, 1.57079, 1.57079] + assert outpara.get('q_vectors') == [[0.0, 0.0, 0.0], [0.125, 0.0, 0.0], [0.250, 0.0, 0.0], [0.375, 0.0, 0.0]] assert outpara.get('is_it_force_theorem') - assert outpara.get('maes') == [0.0039456509729923, 0.0026014085035566, 0.0] + assert outpara.get('energies') == [0.0, 0.088007065396813, 0.032308078890001, 0.096042587755383] -@pytest.mark.skip +@pytest.mark.skip(reason='not implemented') @pytest.mark.timeout(5000, method='thread') -def test_fleur_mae_validation_wrong_inputs(fleur_local_code, inpgen_local_code): +def test_fleur_ssdisp_validation_wrong_inputs(fleur_local_code, inpgen_local_code): """ Test the validation behavior of FleurMaeWorkChain if wrong input is provided it should throw an exitcode and not start a Fleur run or crash @@ -185,7 +176,7 @@ def test_fleur_mae_validation_wrong_inputs(fleur_local_code, inpgen_local_code): # now run the builders all should fail early with exit codes # 1. structure and fleurinp given - out, node = run_get_node(FleurMaeWorkChain, **inputs1) + out, node = run_get_node(FleurSSDispWorkChain, **inputs1) assert out == {} assert node.is_finished assert not node.is_finished_ok diff --git a/tests/workflows_regression_manually.py b/tests/workflows_regression_manually.py index b8b73cc3c..1130d7681 100644 --- a/tests/workflows_regression_manually.py +++ b/tests/workflows_regression_manually.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # this should be executed at least once before a release # It runs all launch commands form the aiida-fleur cmdline once # with defaults for a given inpgen or fleur code or it use diff --git a/utils/validate_version_consistency.py b/utils/validate_version_consistency.py index 74880fb9f..c602c99b1 100644 --- a/utils/validate_version_consistency.py +++ b/utils/validate_version_consistency.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- """ A simple script that checks the consistency between the version number specified in setup.json, and the version in the __init__.py file. @@ -22,5 +21,5 @@ VERSION_JSON = json.load(f)['version'] if VERSION_INIT != VERSION_JSON: - print("Version numbers don't match: init:'{}', json:'{}' ".format(VERSION_INIT, VERSION_JSON)) + print(f"Version numbers don't match: init:'{VERSION_INIT}', json:'{VERSION_JSON}' ") sys.exit(1)