initial commit

.gitignore

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+*.pyc
+*.swo
+*.swp
+~*
+*~
+.ropeproj
+.project
+*.egg*
+.DS_Store

.pre-commit-config.yaml

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+# Install pre-commit hooks via
+# pre-commit install
+
+# yapf = yet another python formatter
+- repo: git://github.com/pre-commit/mirrors-yapf
+  sha: v0.17.0
+  hooks:
+  - id: yapf
+    language: system
+
+# prospector: collection of python linters
+- repo: git://github.com/guykisel/prospector-mirror
+  sha: b27f281eb9398fc8504415d7fbdabf119ea8c5e1
+  hooks:
+  - id: prospector
+    language: system
+    exclude: '^(tests/)|(examples/)'

.travis-data/script.sh

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+#!/bin/bash
+
+# Be verbose, and stop with error as soon there's one
+set -ev
+
+python -m unittest discover

.travis.yml

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+language: python
+python:
+- "2.7"
+
+cache: pip
+
+services:
+- postgresql
+
+addons:
+  postgresql: "9.4"
+  #postgresql: "9.5" # Available in Trusty only
+  apt:
+    packages:
+    - texlive-base
+    - texlive-generic-recommended
+    - texlive-fonts-recommended
+    - texlive-latex-base
+    - texlive-latex-recommended
+    - texlive-latex-extra
+    - dvipng
+    - dvidvi
+
+install:
+# Upgrade pip setuptools and wheel
+- pip install -U pip wheel setuptools
+- pip install .[precommit,testing]
+- reentry scan -r aiida
+
+env:
+- TEST_AIIDA_BACKEND=django
+- TEST_AIIDA_BACKEND=sqlalchemy
+
+script: .travis-data/script.sh
+
+git:
+  depth: 3

MANIFEST.in

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+include setup.json

README.md

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+# aiida-scheduler-cx1
+
+AiiDA plugin template for testing and gettings started with development
+
+* can be pip-installed from source with no dependencies except for aiida
+* can be run on a local machine with direct scheduler for easy testing
+* includes a basic regression test (submitting a calculation)
+* comes with [Travis CI](https://travis-ci.org) configuration - just enable it to run tests at every commit
+* pre-commit hook configuration to sanitize format and check for syntax errors (enable by `pre-commit install`)
+* documentation ready for [Read the Docs](http://aiida-scheduler-cx1.readthedocs.io/en/latest/)
+* listed on the [AiiDA plugin registry](http://aiidateam.github.io/aiida-registry)
+
+Please see the 
+[quickstart guide](http://aiida-core.readthedocs.io/en/latest/developer_guide/plugins/quickstart.html)
+for step-by-step instructions on how to develop your new AiiDA plugin using this template.
+
+# Installation
+
+```shell
+git clone https://github.com/aiidateam/aiida-scheduler-cx1 aiida-scheduler-cx1
+cd aiida-scheduler-cx1
+pip install -e .  # also installs aiida, if missing (but not postgres)
+#pip install -e .[precommit,testing] # install extras for more features
+reentry scan -r aiida  
+verdi quicksetup  # better to set up a new profile
+verdi calculation plugins  # should now show template.multiply
+```
+
+# Usage
+
+A complete example of how to submit a test calculation using this plugin.
+
+```shell
+$ verdi computer setup   # set up localhost for testing
+At any prompt, type ? to get some help.
+---------------------------------------
+=> Computer name: localhost
+Creating new computer with name 'localhost'
+=> Fully-qualified hostname: localhost
+=> Description: my local computer
+=> Enabled: True
+=> Transport type: local
+=> Scheduler type: direct
+=> AiiDA work directory: /tmp
+=> mpirun command:
+=> Default number of CPUs per machine: 4
+=> Text to prepend to each command execution:
+   # This is a multiline input, press CTRL+D on a
+   # empty line when you finish
+   # ------------------------------------------
+   # End of old input. You can keep adding
+   # lines, or press CTRL+D to store this value
+   # ------------------------------------------
+=> Text to append to each command execution:
+   # This is a multiline input, press CTRL+D on a
+   # empty line when you finish
+   # ------------------------------------------
+   # End of old input. You can keep adding
+   # lines, or press CTRL+D to store this value
+   # ------------------------------------------
+Computer 'localhost' successfully stored in DB.
+pk: 1, uuid: a5b452f0-ec1e-4ec2-956a-10a416f60ed3
+Note: before using it with AiiDA, configure it using the command
+  verdi computer configure localhost
+(Note: machine_dependent transport parameters cannot be set via
+the command-line interface at the moment)
+
+$ verdi computer configure localhost 
+Configuring computer 'localhost' for the AiiDA user '[email protected]'
+Computer localhost has transport of type local
+There are no special keys to be configured. Configuration completed.
+
+$ verdi code setup  # set up (local) code
+At any prompt, type ? to get some help.
+---------------------------------------
+=> Label: aiida_scheduler_cx1
+=> Description: aiida template plugin
+=> Local: True
+=> Default input plugin: template.multiply
+=> Folder with the code: /your/path/to/aiida_scheduler_cx1
+=> Relative path of the executable: code.py
+=> Text to prepend to each command execution
+FOR INSTANCE, MODULES TO BE LOADED FOR THIS CODE:
+   # This is a multiline input, press CTRL+D on a
+   # empty line when you finish
+   # ------------------------------------------
+   # End of old input. You can keep adding
+   # lines, or press CTRL+D to store this value
+   # ------------------------------------------
+=> Text to append to each command execution:
+   # This is a multiline input, press CTRL+D on a
+   # empty line when you finish
+   # ------------------------------------------
+   # End of old input. You can keep adding
+   # lines, or press CTRL+D to store this value
+   # ------------------------------------------
+Code 'aiida_scheduler_cx1' successfully stored in DB.
+pk: 1, uuid: 7627c747-b7f2-4717-b0fa-94e53915e422
+
+$ verdi run examples/submit.py
+submitted calculation; calc=Calculation(uuid='a4d2fa09-f704-4d47-8d0f-07001b13316f') # ID=3
+
+$ verdi calculation list
+# Last daemon state_updater check: (Never)
+  PK  State     Creation      Sched. state  Computer    Type
+----  --------  ----------  --------------  ----------  ----------------
+   3  TOSUBMIT  1m ago                      localhost   emplate.multiply
+
+Total results: 1
+
+$ verdi daemon start  # may need to 'verdi daemon configureuser'
+Clearing all locks ...
+Starting AiiDA Daemon ...
+Daemon started
+
+$ verdi calculation list -a # after daemon poll (30s), calculation should be "FINISHED"
+# Last daemon state_updater check: 0h:00m:06s ago (at 19:36:11 on 2017-09-20)
+  PK  State             Creation    Sched. state    Computer    Type
+----  ----------------  ----------  --------------  ----------  ----------------
+   3  FINISHED          29s ago     DONE            localhost   emplate.multiply
+
+Total results: 1
+
+$ verdi calculation show 3
+-----------  --------------------------------------------------
+type         MultiplyCalculation
+pk           23
+uuid         6d4b774a-7de7-485a-82b7-6a36b4a60db8
+label        aiida_scheduler_cx1 computes 2*3
+description  Test job submission with the aiida_scheduler_cx1 plugin
+ctime        2017-09-27 13:50:14.133219+00:00
+mtime        2017-09-27 13:52:35.683063+00:00
+computer     [1] localhost
+code         aiida_scheduler_cx1
+-----------  --------------------------------------------------
+##### INPUTS:
+Link label      PK  Type
+------------  ----  ------------------
+parameters       3  MultiplyParameters
+##### OUTPUTS:
+Link label           PK  Type
+-----------------  ----  -------------
+remote_folder         4  RemoteData
+output_parameters     6  ParameterData
+retrieved             5  FolderData
+
+
+$ verdi data parameter show 3
+{
+  "x1": 2,
+  "x2": 3
+}
+
+$ verdi data parameter show 26
+{
+  "product": 6
+}
+
+```

aiida_scheduler_cx1/__init__.py

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+"""
+AiiDA Plugin Template
+
+Adapt this template for your own needs.
+"""
+
+__version__ = "0.2.0"

aiida_scheduler_cx1/code.py

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+#!/usr/bin/env python
+
+
+def multiply():
+    """
+    Example code, multiplying two numbers.
+
+    This is expected to be run from the command line, as it reads
+    ``sys.argv``.
+
+    Usage::
+
+      ./code.py in_file out_file
+
+    Reads input from ``in_file`` (``sys.argv[1]``) (e.g.: {"x1": 2, "x2": 4})
+    Writes product to ``out_file`` (``sys.argv[2]``) (e.g.: {"product": 8})
+    
+    Note for developers:
+
+    * This would be replaced by a python wrapper around your code.
+    * This code will be executed on the computer you specify.
+    """
+    import json
+    import sys
+
+    in_file = sys.argv[1]
+    out_file = sys.argv[2]
+
+    with open(in_file) as f:
+        in_dict = json.load(f)
+
+    out_dict = {'product': in_dict['x1'] * in_dict['x2']}
+
+    with open(out_file, 'w') as f:
+        json.dump(out_dict, f)
+
+    print("Exiting multiply code.")
+
+
+if __name__ == '__main__':
+    multiply()

aiida_scheduler_cx1/schedulers/__init__.py

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+"""
+Parsers provided by the plugin
+
+Register parsers via the "aiida.parsers" entry point in setup.json.
+"""