diff --git a/.zenodo.json b/.zenodo.json index 86b33bfe8..906486b45 100644 --- a/.zenodo.json +++ b/.zenodo.json @@ -1,7 +1,7 @@ { "upload_type": "software", "language": "eng", - "title": "JuDFTteam/aiida-fleur: AiiDA-FLEUR release v1.2.1", + "title": "JuDFTteam/aiida-fleur: AiiDA-FLEUR", "license": { "id": "MIT" }, @@ -75,5 +75,5 @@ "identifier": "https://www.wikidata.org/wiki/Q6786605" } ], - "description": "

This software contains a plugin that enables the usage of the all-electron DFT FLEUR program with the AiiDA framework.

\n\n

Feel free to contribute.

\n\nThe code is hosted on GitHub at: https://github.com/JuDFTteam/aiida-fleur

\n\n

The documentation is hosted on https://aiida-fleur.readthedocs.io.

\n\n

Most functionality and workflows was developed for the use with the DFT program FLEUR developed at the Forschungszentrum Jülich (see http://judft.de, https://flapw.de for further information on the codes) and in the context of the AiiDA framework (https://aiida.net).

\n\n

Installation

\n\n
\n


\npip install aiida-core
\n 

\n
\n\n

Dependencies

\n\n

These python packages are needed:

\n\n\n\n

Layout of aiida-fleur

\n\n\n\n

License:
\naiida-fleur is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE` file.

" + "description": "

This software contains a plugin that enables the usage of the all-electron DFT FLEUR program with the AiiDA framework.

\n\n

Feel free to contribute.

\n\nThe code is hosted on GitHub at: https://github.com/JuDFTteam/aiida-fleur

\n\n

The documentation is hosted on https://aiida-fleur.readthedocs.io.

\n\n

Most functionality and workflows was developed for the use with the DFT program FLEUR developed at the Forschungszentrum Jülich (see http://judft.de, https://flapw.de for further information on the codes) and in the context of the AiiDA framework (https://aiida.net).

\n\n

Installation

\n\n
\n


\npip install aiida-fleur
\n 

\n
\n\n

Dependencies

\n\n

These python packages are needed:

\n\n\n\n

Layout of aiida-fleur

\n\n\n\n

License:
\naiida-fleur is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE` file.

" } diff --git a/CHANGELOG.md b/CHANGELOG.md index 3b090b05b..6cb4c6b7e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,11 @@ # Changelog +## v.1.3.1 +### release compatible with AiiDA-core 1.3.0+ +- Fix for masci-tools dependency constraint. The constraint would previously reject the next minor version of masci-tools (i.e `0.10.0`) +- Small fixes in zenodo metadata +- Added `convert_inpxml` method to `FleurinpData` to convert to different file versions + ## v.1.3.0 ### release compatible with AiiDA-core 1.3.0+ - Guraranteed support for Fleur versions up to Max6 diff --git a/README.md b/README.md index e8cf88d76..44cde6539 100644 --- a/README.md +++ b/README.md @@ -7,7 +7,7 @@ [![Build status](https://github.com/JuDFTteam/aiida-fleur/workflows/aiida-fleur/badge.svg?branch=develop&event=push)](https://github.com/JuDFTteam/aiida-fleur/actions) [![Documentation Status](https://readthedocs.org/projects/aiida-fleur/badge/?version=develop)](https://aiida-fleur.readthedocs.io/en/develop/?badge=develop) [![codecov](https://codecov.io/gh/JuDFTteam/aiida-fleur/branch/develop/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/aiida-fleur) - +[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5531549.svg)](https://doi.org/10.5281/zenodo.5531549) This software contains a plugin that enables the usage of the all-electron DFT [FLEUR code](http://www.flapw.de) with the [AiiDA framework](http://www.aiida.net). diff --git a/aiida_fleur/__init__.py b/aiida_fleur/__init__.py index 39662e1bf..fe18b1301 100644 --- a/aiida_fleur/__init__.py +++ b/aiida_fleur/__init__.py @@ -11,4 +11,4 @@ ''' AiiDA-FLEUR ''' -__version__ = '1.3.0' +__version__ = '1.3.1' diff --git a/aiida_fleur/data/fleurinp.py b/aiida_fleur/data/fleurinp.py index 0f0f1ac24..e3a532d61 100644 --- a/aiida_fleur/data/fleurinp.py +++ b/aiida_fleur/data/fleurinp.py @@ -18,7 +18,6 @@ # 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! - import os import io import re @@ -26,6 +25,7 @@ from lxml import etree import warnings +from aiida import orm 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 @@ -98,7 +98,7 @@ class FleurinpData(Data): FleurinpData that way and start a new calculation from it. """ - __version__ = '0.5.0' + __version__ = '0.6.0' def __init__(self, **kwargs): """ @@ -655,3 +655,49 @@ def get_tag(self, xpath): root = xmltree.getroot() return eval_xpath(root, xpath) + + @cf + def convert_inpxml(self, to_version: orm.Str) -> 'FleurinpData': + """ + Convert the fleurinp data node to a different inp.xml version + and return a clone of the node + + .. note:: + If the Fleurinp contains included xml trees the resulting + FleurinpData will contain only the combined inp.xml + """ + return self.convert_inpxml_ncf(to_version.value) + + def convert_inpxml_ncf(self, to_version: str) -> 'FleurinpData': + """ + Convert the fleurinp data node to a different inp.xml version + and return a clone of the node + + .. note:: + If the Fleurinp contains included xml trees the resulting + FleurinpData will contain only the combined inp.xml + """ + from masci_tools.tools.fleur_inpxml_converter import convert_inpxml + import tempfile + clone = self.clone() + + xmltree, schema_dict = clone.load_inpxml(remove_blank_text=True) + try: + converted_tree = convert_inpxml(xmltree, schema_dict, to_version) + except FileNotFoundError as exc: + raise ValueError( + f"No conversion available from version {schema_dict['inp_version']} to {to_version}\n" + 'Please create the conversion by running\n' + f" masci-tools generate-conversion {schema_dict['inp_version']} {to_version}\n") from exc + + clone.del_file('inp.xml') + with tempfile.TemporaryDirectory() as td: + inpxml_path = os.path.join(td, 'inp.xml') + converted_tree.write(inpxml_path, encoding='utf-8', pretty_print=True) + clone.set_file(inpxml_path, 'inp.xml') + + # default label and description + clone.label = 'fleurinp_converted' + clone.description = f"Fleurinpdata converted from version {schema_dict['inp_version']} to {to_version}" + + return clone diff --git a/setup.json b/setup.json index b2d6f6231..1f155db82 100644 --- a/setup.json +++ b/setup.json @@ -1,5 +1,5 @@ { - "version": "1.3.0", + "version": "1.3.1", "name": "aiida-fleur", "url": "https://github.com/JuDFTteam/aiida-fleur", "license": "MIT License, see LICENSE.txt file.", @@ -33,7 +33,7 @@ "lxml~=4.8", "numpy~=1.16,>=1.16.4", "sympy", - "masci-tools ~= 0.9.0,>=0.9.1", + "masci-tools~=0.9,>=0.9.1", "future", "pyhull", "more_itertools", diff --git a/tests/conftest.py b/tests/conftest.py index e43f0f4f2..fd4f458f8 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -705,7 +705,7 @@ def fleur_local_code(mock_code_factory, pytestconfig, request): entry_point='fleur.fleur', ignore_files=[ '_aiidasubmit.sh', 'cdnc', 'out', 'FleurInputSchema.xsd', 'FleurOutputSchema.xsd', - 'cdn.hdf', 'usage.json', 'cdn*', 'mixing_history.*', 'juDFT_times.json', + 'cdn.hdf', 'usage.json', 'cdn*', 'mixing_history*', 'juDFT_times.json', '*.config', '*.econfig', 'struct*.xsf', 'band.gnu' ]) diff --git a/tests/data/test_fleurinp.py b/tests/data/test_fleurinp.py index 404ae03ca..e47d7373c 100644 --- a/tests/data/test_fleurinp.py +++ b/tests/data/test_fleurinp.py @@ -175,6 +175,23 @@ def test_get_tag(create_fleurinp, inpxmlfilepath): assert tag != [] +def test_fleurinp_convert_inpxml(create_fleurinp): + """ + Test that the convert_inpxml method works correctly + """ + inpxmlfilepath = os.path.abspath(os.path.join(inpxmlfilefolder, '../files/inpxml/FePt/31/inp.xml')) + + fleurinp = create_fleurinp(inpxmlfilepath) + + fleurinp_converted = fleurinp.convert_inpxml_ncf('0.34') + + assert fleurinp_converted.files == ['inp.xml'] + assert fleurinp_converted.inp_version == '0.34' + + #Random check that the bzintegration tag has moved + assert 'bzIntegration' in fleurinp_converted.inp_dict['cell'] + + folderlist = [ os.path.abspath(os.path.join(inpxmlfilefolder, '../files/inpxml/Fe_1l_SOCXML/files')), os.path.abspath(os.path.join(inpxmlfilefolder, '../files/inpxml/FePt')), diff --git a/tests/workflows/caches/fleur_orbcontrol_structure.tar.gz b/tests/workflows/caches/fleur_orbcontrol_structure.tar.gz new file mode 100644 index 000000000..877905d66 Binary files /dev/null and b/tests/workflows/caches/fleur_orbcontrol_structure.tar.gz differ diff --git a/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-1c30a846a65b8818922083f20fda9a73/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff 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(min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 25.075396198882064 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 22.732607225314791 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 23.023136293309992 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 21.406719754680534 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 7.3043654037340149 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 5.3406935425946429 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 21.608758201250662 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 6.1529972533380883 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 6.1719137635892158 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 4.4146340285701795 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 5.3556150765361670 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 4.4245037595696504 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 3.4644324165811473 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 2.8784998374088269 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 9.7343368871052469 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 1.8443412310965517 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 2.1716533398132998 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 2.9880499738354747 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 0.39081583738210451 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 1.4761046476462965 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 0.82187398361290487 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 0.18781943675432233 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 0.21578893915927089 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 0.10047448026848436 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 4.1114442351409944E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 2.2726567544643531E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 1.1595172764799870E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 1.3735513958303158E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 3.1955262499169189E-003 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-2dd0c658fa3a19d7d42e977212055082/inp.xml 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(min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 25.075396198792991 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 22.732607225293190 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 23.023136293339146 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 21.406719750755517 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 7.3043654062679622 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 5.3406935437012661 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 21.608758209402360 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 6.1529972530298904 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 6.1719137632879013 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 4.4146340152908463 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 5.3556150831397424 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 4.4245037434342178 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 3.4644323967309631 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 2.8784998130461612 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 9.7343368099386218 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 1.8443412017824601 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 2.1716533003591190 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 2.9880499319017515 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 0.39081590160534702 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 1.4761045634394456 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 0.82187378039307479 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 0.18781903494423388 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 24 Distance: 0.21578784972562001 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 25 Distance: 0.10047412558685288 + Test for time of next iteration: + Time 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b/tests/workflows/calculations/mock-fleur-31c1efa268a5b812a3f14e7455b3893a/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 0.053 GB/ 221660 kB diff --git a/tests/workflows/calculations/mock-fleur-31c1efa268a5b812a3f14e7455b3893a/out.xml b/tests/workflows/calculations/mock-fleur-31c1efa268a5b812a3f14e7455b3893a/out.xml new file mode 100644 index 000000000..28e4d7420 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-31c1efa268a5b812a3f14e7455b3893a/out.xml @@ -0,0 +1,5933 @@ + + + + + + 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 + + + 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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: 3.7975544982749789 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 8.4937695075814563 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 14.418877873832400 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 15.072911546949333 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 14.378195671497902 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 13.767447125931518 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 13.994117866635296 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 13.356256789518083 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 11.043065632408696 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 10.362306883592852 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 10.102922559145858 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 27.706075799368456 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 29.643514555095919 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 21.879982875407066 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 13.449395558007948 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 9.2213154237172201 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 17 Distance: 7.7416301208236371 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 5.0779532595054873 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 5.7911067659277666 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 1.8181215967988396 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 6.9852987204835353 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 2.2790503808296947 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 0.37175747143295484 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 1.0670715220568112 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 25 Distance: 2.5143458755105286 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 0.54245756313677429 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 0.25234866912634479 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 0.34217040046099828 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 0.24467298568460386 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 1.3059001563658346 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git 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0.0008224971973 0.0000000000000 diff --git a/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/out.error b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/out.error new file mode 100644 index 000000000..ab138cfae --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/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 0.182 0.063 GB/ 221776 kB diff --git a/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/out.xml b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/out.xml new file mode 100644 index 000000000..272de937d --- /dev/null +++ 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b/tests/workflows/calculations/mock-fleur-5243211b7b7003c42f93864019b6dbc3/shell.out @@ -0,0 +1,50 @@ + 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: 8.0529243116177391E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 3.7075160424577367E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 6.4681780159139531E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 4.7860011629861953E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 2.9650949361864675E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 3.2820034503897087E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 2.6869201947323789E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 7.3659556211074420E-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-55021122b3b7827d07b76ffc693a18f6/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/inp.xml b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/inp.xml new file mode 100644 index 000000000..03090987c --- 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a/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/shell.out b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/shell.out new file mode 100644 index 000000000..690ad38d1 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-55021122b3b7827d07b76ffc693a18f6/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: 22.912616132424066 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 22.732280052632785 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 20.633452754321784 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 22.900575701542394 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 24.815329146492008 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 28.863436140254510 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 37.529492867040119 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 40.243234560067556 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 39.965008168796061 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 39.337131589365882 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 28.038831306744200 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 29.459671180979452 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 29.652161601264208 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 21.211219390871502 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 16.843192110451184 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 26.722731612396359 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 15.174187586591135 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 17.387551633325618 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 19.879025881699128 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 25.418255641398808 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 22.984001543570745 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 28.577394993378594 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 29.287514865522205 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 28.510949947131248 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 7.1375089033207386 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 13.561571738875763 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 14.478506361239935 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 6.8419260323217266 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 7.8300409196598988 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 14.678127756443084 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-5ab55aec5bba95be356905ef8a33a966/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-5ab55aec5bba95be356905ef8a33a966/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null 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Iteration: 1 Distance: 3.0794120000412550 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 3.7388252997098887 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 5.3762232633083968 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 12.361588491011165 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 13.358254789217373 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 12.919776467622569 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 13.276175902889079 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 14.475692717403652 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 9 Distance: 13.435343997450648 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 1.9417992903049262 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 2.3124383482003115 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 6.0750995856179699 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 9.1799676554123533 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 8.7328846100837207 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 1.5409664121532716 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 7.6405287193478442 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 0.35115478952578660 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 0.37457942184167864 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 7.8184716667545340E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 9.3539201127340654E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 8.8813162723847747E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 2.6244955412008317E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 0.10577196615679030 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 1.1461083477027453E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 4.8439459049975847E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 1.4665518185150942E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 2.7375828669810543E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 6.6159079703885845E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 2.8881008446829622E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 1.4783171022705627E-002 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-5c293ca47a59a3490ccb4c0b48b84098/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git 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b/tests/workflows/calculations/mock-fleur-635773b96eec7d67b184db11c9286b43/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 0.164 0.046 GB/ 221660 kB diff --git a/tests/workflows/calculations/mock-fleur-635773b96eec7d67b184db11c9286b43/out.xml b/tests/workflows/calculations/mock-fleur-635773b96eec7d67b184db11c9286b43/out.xml new file mode 100644 index 000000000..3f7e7bfb0 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-635773b96eec7d67b184db11c9286b43/out.xml @@ -0,0 +1,5933 @@ + + + + + + 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 + + + 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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: 4.7598968013269898E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 3.7755330326574672 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 4.5032281259710985 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 3.7377843376493494 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 3.8271072838442071 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 2.3437758655904184 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 3.4611791908191898 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 4.4089235961792266 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 9 Distance: 1.7477225708939714 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 0.88244288717093866 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 0.52071365085261778 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 0.66375271372636790 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 0.21010552311634587 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 8.3283540423311014E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 0.13466432780024559 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 0.12882448352199324 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 17 Distance: 0.10789119798069444 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 0.10283232384958767 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 3.8892438998186563E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 1.9670754425970004E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 2.1647539848903500E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 1.5335273070899099E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 4.0521594970725104E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 24 Distance: 2.6323245190738791E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 25 Distance: 1.0155490510086050E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 2.4532515567296921E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 4.2622638022778793E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 9.5541140754929182E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 2.3030495424212849E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 1.7309343315794650E-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-6a4e43443fe3c34be2297e6e849faf90/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-6a4e43443fe3c34be2297e6e849faf90/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-6a4e43443fe3c34be2297e6e849faf90/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-6a4e43443fe3c34be2297e6e849faf90/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-6a4e43443fe3c34be2297e6e849faf90/_scheduler-stderr.txt new file mode 100644 index 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1.5199578968123266E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 0.18105658420283272 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 3.9151776645940766 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 8.2198135142493385 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 3.2720198728002750 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 4.8540085741651176 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 4.1578312495728262 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 3.7801198213326406 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 3.0061678152094546 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 1.7067502279226558 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 1.1617098768444194 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 0.24713640632321499 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 0.19898257954794243 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 8.9016952950361269E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 8.0878129574841508E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 7.3819221684886423E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 7.5971211682849971E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 7.4712951836554357E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 3.8720556057913248E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 3.1530462389586394E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 1.5384861884095082E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 9.2978412649935734E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 4.4310785061091296E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 3.1274466595934355E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 4.2873288196884191E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 6.4510907919016448E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 4.7080932287926630E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 5.3960667951842473E-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-7670155ee8f3a048687ac096db50d136/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/inp.xml b/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/inp.xml new file mode 100644 index 000000000..a840da2ce --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-7670155ee8f3a048687ac096db50d136/inp.xml @@ -0,0 +1,470 @@ + + + A Fleur input generator calculation 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Iteration: 1 Distance: 3.7975505263966296 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 8.4937061516957151 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 14.418879364763921 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 15.072901910922257 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 14.378184287212587 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 13.767445935290640 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 13.994119363045051 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 13.356253789134609 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 11.043016971520164 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 10.362295675401512 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 10.102871926544530 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 27.706376811206244 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 29.643754539776914 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 21.880370183300336 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 13.449170904577120 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 9.2212835518001093 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 7.7416170126697263 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 5.0781542111725866 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 5.7911671897919677 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 1.8068265220275783 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 6.9865313993381033 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 2.2784692918118066 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 0.38022834918477333 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 1.0758389754283040 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 2.5141528503296748 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 0.53985773303542750 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 0.25306386444904400 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 0.34234475144838528 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 0.24533200183441164 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 1.3097154872376016 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-9e02b1aa70fbc992358c12e2d5f65391/inp.xml 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(min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 22.732280052631133 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 20.633452754299931 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 22.900575701490752 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 24.815329146837886 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 28.863436139961166 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 37.529492881075562 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 40.243234559741950 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 39.965008173427172 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 39.337131536817211 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 28.038831222604205 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 29.459671214521407 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 29.652161631971154 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 21.211219338584513 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 16.843192101788262 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 26.722731623622483 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 17 Distance: 15.174187444897289 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 17.387551357123847 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 19.879024702697194 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 25.418256210270716 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 22.983996163380731 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 28.577395263979156 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 29.287513722281087 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 28.510947448536495 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 7.1375400716861028 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 13.561554575539009 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 14.478506187006200 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 6.8419146260682941 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 7.8300449318230712 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 14.678128751435640 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/inp.xml b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/inp.xml new file mode 100644 index 000000000..a840da2ce --- 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b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/shell.out new file mode 100644 index 000000000..5a9c4e9f3 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-a773515e8c25e49d9fabe4f2e41906cc/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 + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 8.0327811409364972E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 3.6976380746704045E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 6.4527282634546646E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 4.7697420866935932E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 2.9583485474800520E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 3.2756717258425089E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 2.8313557899450079E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 2.7979029983131630E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 5.3482837164309935E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 2.3764394156996020E-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-b162f3f42634b142bc24232115f4ff25/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/inp.xml b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/inp.xml new file mode 100644 index 000000000..ec8083a10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/inp.xml @@ -0,0 +1,469 @@ + + + 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 + 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+ Stop message: + all done + ***************************************** +Rank:0 used 0.189 0.070 GB/ 221612 kB diff --git a/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/out.xml b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/out.xml new file mode 100644 index 000000000..229ad0647 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-b162f3f42634b142bc24232115f4ff25/out.xml @@ -0,0 +1,2374 @@ + + + + + + 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 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Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 5.4951099394694985E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 5.7672559780883731E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 4.0129404315316702E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 3.8469385693017952E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.2980271726354209E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 7.7983863065179168E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 6.5725384430085005E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 2.0503479541347040E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 9.3000911324140796E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 6.5460032373024807E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 1.8638925010305952E-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-c286c33d96fbabd960d405912d77f0ce/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/inp.xml 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b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/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 0.161 0.043 GB/ 221660 kB diff --git a/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/out.xml b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/out.xml new file mode 100644 index 000000000..b09403158 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-c286c33d96fbabd960d405912d77f0ce/out.xml @@ -0,0 +1,5933 @@ + + + + + + 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 + + + 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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: 3.0794095252607701 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 3.7387846462736056 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 5.3765639546320241 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 12.361450520179547 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 13.358196797228874 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 12.919723782175662 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 13.276558031431478 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 14.475619351107369 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 13.433484502594236 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 1.9485587578130221 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 2.3170867862489524 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 6.0801438987429153 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 9.1757157112905663 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 8.7344610768900441 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 1.5396953023664453 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 7.6351323051784323 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 0.35110587672715193 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 0.37454990019014506 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 7.8246906637206307E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 9.3651795081510489E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 8.8640735605831078E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 2.6298402614314736E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 0.10482756861291188 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 1.1378970393303590E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 4.8080631961300753E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 1.4665723312390834E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 2.7399158223422255E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 6.6364687624266838E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 2.9017679889732566E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 1.4855429405636085E-002 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-c35c084f5358bcf312ae864c02c3204b/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-c35c084f5358bcf312ae864c02c3204b/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-c35c084f5358bcf312ae864c02c3204b/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-c35c084f5358bcf312ae864c02c3204b/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-c35c084f5358bcf312ae864c02c3204b/_scheduler-stderr.txt new file mode 100644 index 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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: 7.7237402436627953E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 0.33344694184361623 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 6.8912432614845004E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 7.7409440789193247E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 7.4797514178070752E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.5196996533289750E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 3.6872668984546347E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 2.0060485365884954E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.1234244929299668E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 2.5133567643037600E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 2.1719750617549016E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 6.8272833193707241E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 13 Distance: 2.2636633487665950E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 14 Distance: 2.2438743116836701E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 15 Distance: 2.4199445079442075E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 16 Distance: 1.0953080403752867E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 17 Distance: 1.5248788296916850E-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-dedfc4761c6e27ec67feb9185daa7588/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git 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cannot remove 'cdn_last.hdf': No such file or directory +STOP OK + + ***************************************** + Run finished successfully + Stop message: + all done + ***************************************** +Rank:0 used 0.194 0.075 GB/ 221752 kB diff --git a/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/out.xml b/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/out.xml new file mode 100644 index 000000000..422c3cf78 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dedfc4761c6e27ec67feb9185daa7588/out.xml @@ -0,0 +1,5933 @@ + + + + + + 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 + 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-------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 19.614978486550530 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 32.292848530576585 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 31.787136709832872 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 34.469587722506525 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 35.496391181862229 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 31.283915417969467 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 42.073024910855096 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 35.929617294949523 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 31.782118055302941 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 33.145833322879461 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 28.609257157479860 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 18.869441622239400 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 17.012984401802360 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 15.225243698477479 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 29.718250648625173 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 17.550493299839456 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 17 Distance: 10.530069472981127 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 9.2315693379345447 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 28.943364166144153 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 27.428750416283517 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 29.142800065792262 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 25.888689782716188 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 26.109657918870781 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 26.009710686540487 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 16.714259387126340 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 26.644789553336992 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 15.655568277108507 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 8.7816298177589260 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 4.9938506959653957 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 23.461048457908891 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-dee827693cb26506cb54c1d7219e8e70/_scheduler-stdout.txt new file 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type: mesh + 1 x 1 x 1 + Number of k points: 1 + + -------------------------------------------------------- + Number of OMP-threads: 2 + -------------------------------------------------------- + Iteration: 1 Distance: 7.7132094841260837E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 0.33283596339404081 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 6.8844118376520491E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 7.7315446260184046E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 7.4287550300884183E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 1.5181053429786241E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 3.7046333727953676E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 2.0030528232495303E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 1.0847045458727898E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 10 Distance: 2.4972382052209289E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 11 Distance: 2.1992346448940917E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 12 Distance: 6.8978602466129488E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 13 Distance: 2.1649820698324966E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 14 Distance: 2.2578108084446121E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 15 Distance: 2.5104153154002090E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 16 Distance: 1.1459007031880452E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 17 Distance: 1.5414764384492834E-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-e00358a437b49ca5341f9af99a3b3365/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-e00358a437b49ca5341f9af99a3b3365/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-e00358a437b49ca5341f9af99a3b3365/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-e00358a437b49ca5341f9af99a3b3365/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-e00358a437b49ca5341f9af99a3b3365/_scheduler-stderr.txt new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/calculations/mock-fleur-e00358a437b49ca5341f9af99a3b3365/_scheduler-stdout.txt b/tests/workflows/calculations/mock-fleur-e00358a437b49ca5341f9af99a3b3365/_scheduler-stdout.txt new file mode 100644 index 000000000..e69de29bb diff 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(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: 4.7599421415704023E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 3.7755330315264684 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 4.5032281244427406 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 3.7377843352930618 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 3.8271072814027329 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 2.3437758656558705 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 3.4611791918468233 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 4.4089235909146671 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 9 Distance: 1.7477225709935000 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 0.88244289262737241 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 0.52071365359907962 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 0.66375271676020797 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 0.21010552554629244 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 8.3283526383792758E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 0.13466433053317370 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 0.12882448599909929 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 17 Distance: 0.10789120001377850 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 0.10283232518872905 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 3.8892440766442181E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 1.9670751412484797E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 2.1647474409936730E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 1.5335296354783990E-002 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 4.0521621626991560E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 2.6323208983269021E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 25 Distance: 1.0155536648649446E-003 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 2.4529527290909357E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 4.2620593051901192E-004 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 9.5511646080398193E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 2.3024289573440186E-005 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 1.7310883797306605E-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-fc6e4ad278cc95750c141996573ac1c8/JUDFT_WARN_ONLY b/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/JUDFT_WARN_ONLY new file mode 100644 index 000000000..65c71eb10 --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/JUDFT_WARN_ONLY @@ -0,0 +1 @@ +/n diff --git a/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/_scheduler-stderr.txt b/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/_scheduler-stderr.txt new 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(+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00125,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) + (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00655,+0.00000) (+0.00000,+0.00000) + (+0.00077,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00000,+0.00000) (+0.00077,+0.00000) + + + + + + + + + + + + + + + + diff --git a/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/shell.out b/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/shell.out new file mode 100644 index 000000000..d2e6cd85f --- /dev/null +++ b/tests/workflows/calculations/mock-fleur-fc6e4ad278cc95750c141996573ac1c8/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: 19.614978486549184 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 2 Distance: 32.292848530574084 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 3 Distance: 31.787136709845758 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 4 Distance: 34.469587721913115 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 5 Distance: 35.496391181836358 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 6 Distance: 31.283915414072542 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 7 Distance: 42.073024910144639 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 8 Distance: 35.929617296774417 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 1 + Time per iter (min): 1 + Iteration: 9 Distance: 31.782118056451875 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 10 Distance: 33.145833324881572 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 11 Distance: 28.609257155182998 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 12 Distance: 18.869441617605197 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 13 Distance: 17.012984397954817 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 14 Distance: 15.225243694539174 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 15 Distance: 29.718250655388680 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 16 Distance: 17.550493295597214 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 2 + Time per iter (min): 1 + Iteration: 17 Distance: 10.530069529314996 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 18 Distance: 9.2315693749570169 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 19 Distance: 28.943364208323381 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 20 Distance: 27.428750508420826 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 21 Distance: 29.142800065816267 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 22 Distance: 25.888689800167299 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 23 Distance: 26.109658172171024 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 24 Distance: 26.009710988966489 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 3 + Time per iter (min): 1 + Iteration: 25 Distance: 16.714258866381957 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 26 Distance: 26.644790723308869 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 27 Distance: 15.655565113794168 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 28 Distance: 8.7816422124672240 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 29 Distance: 4.9938324306292259 + Test for time of next iteration: + Time provided (min): 5.0000000000000000 + Time used (min): 4 + Time per iter (min): 1 + Iteration: 30 Distance: 23.460996639866892 + As requested by command line option usage data was not send, please send usage.json manually diff --git a/tests/workflows/test_orbcontrol_workchain.py b/tests/workflows/test_orbcontrol_workchain.py new file mode 100644 index 000000000..a434e8053 --- /dev/null +++ b/tests/workflows/test_orbcontrol_workchain.py @@ -0,0 +1,130 @@ +############################################################################### +# 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 FleurOrbControlWorkChain ''' +import pytest +import aiida_fleur +from aiida_fleur.workflows.orbcontrol import FleurOrbControlWorkChain +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(2000, method='thread') +def test_fleur_orbcontrol_structure(with_export_cache, fleur_local_code, inpgen_local_code, generate_smco5_structure, + clear_database, aiida_caplog): + """ + Full example using the OrbControl workchain with just a structure as input. + """ + 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 = FleurOrbControlWorkChain.get_builder() + builder.metadata.description = 'Simple Fleur OrbControl test for SmCo5 bulk with structure data given' + builder.metadata.label = 'FleurOrbControl_test_structure' + + builder.scf_no_ldau.fleur = FleurCode + builder.scf_no_ldau.options = orm.Dict(dict=options).store() + builder.scf_no_ldau.inpgen = inpgen_local_code + builder.scf_no_ldau.structure = generate_smco5_structure() + builder.scf_no_ldau.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.fleur = FleurCode + builder.options = orm.Dict(dict=options).store() + builder.scf_with_ldau.fleur = FleurCode + builder.scf_with_ldau.options = orm.Dict(dict=options).store() + builder.wf_parameters = orm.Dict( + dict={ + 'iterations_fixed': 30, + 'ldau_dict': { + 'all-Sm': { + 'l': 3, + 'U': 6.7, + 'J': 0.7, + 'l_amf': False + } + }, + 'fixed_occupations': { + 'all-Sm': { + 3: (6, 0) + } + }, + }) + + # now run calculation + #run_with_cache(builder) + data_dir_path = os.path.join(aiida_path, '../tests/workflows/caches/fleur_orbcontrol_structure.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_orbcontrol_wc_para'] + n = n.get_dict() + assert 'groundstate_scf' in out + + from pprint import pprint + pprint(n) + + assert n['failed_configs'] == [] + assert n['successful_configs'] == [0, 1, 2, 3, 4, 5, 6] + assert n['non_converged_configs'] == [] + assert n['groundstate_configuration'] == 3 + assert pytest.approx(n['total_energy']) == [ + -17383.131898459, -17383.106547481, -17383.105996931, -17383.141450442, -17383.105996931, -17383.106547481, + -17383.131898459 + ] + assert n['configurations'] == [{ + 'all-Sm-3': [[0, 1, 1, 1, 1, 1, 1], [0, 0, 0, 0, 0, 0, 0]] + }, { + 'all-Sm-3': [[1, 0, 1, 1, 1, 1, 1], [0, 0, 0, 0, 0, 0, 0]] + }, { + 'all-Sm-3': [[1, 1, 0, 1, 1, 1, 1], [0, 0, 0, 0, 0, 0, 0]] + }, { + 'all-Sm-3': [[1, 1, 1, 0, 1, 1, 1], [0, 0, 0, 0, 0, 0, 0]] + }, { + 'all-Sm-3': [[1, 1, 1, 1, 0, 1, 1], [0, 0, 0, 0, 0, 0, 0]] + }, { + 'all-Sm-3': [[1, 1, 1, 1, 1, 0, 1], [0, 0, 0, 0, 0, 0, 0]] + }, { + 'all-Sm-3': [[1, 1, 1, 1, 1, 1, 0], [0, 0, 0, 0, 0, 0, 0]] + }]