aiida-champ

AiiDA plugin that wraps the vmc executable of the CHAMP code for computing the total energy of a molecular system.

Repository contents

• .github/: Github Actions configuration
  • ci.yml: runs tests, checks test coverage and builds documentation at every new commit
  • publish-on-pypi.yml: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to the pypi_token secret of your github repository
• aiida_champ/: The main source code of the plugin package
  • data/: A new CHAMPParameters data class, used as input to the CHAMPCalculation CalcJob class
  • calculations.py: A new CHAMPCalculation CalcJob class
  • cli.py: Extensions of the verdi data command line interface for the champParameters class
  • helpers.py: Helpers for setting up an AiiDA code for champ automatically
  • parsers.py: A new Parser for the CHAMPCalculation
• docs/: A documentation template ready for publication on Read the Docs
• examples/: An example of how to submit a calculation using this plugin
• tests/: Basic regression tests using the pytest framework (submitting a calculation, ...). Install pip install -e .[testing] and run pytest.
• .coveragerc: Configuration of coverage.py tool reporting which lines of your plugin are covered by tests
• .gitignore: Telling git which files to ignore
• .pre-commit-config.yaml: Configuration of pre-commit hooks that sanitize coding style and check for syntax errors. Enable via pip install -e .[pre-commit] && pre-commit install
• .readthedocs.yml: Configuration of documentation build for Read the Docs
• LICENSE: License for your plugin
• MANIFEST.in: Configure non-Python files to be included for publication on PyPI
• README.md: This file
• conftest.py: Configuration of fixtures for pytest
• pytest.ini: Configuration of pytest test discovery
• setup.json: Plugin metadata for registration on PyPI and the AiiDA plugin registry (including entry points)
• setup.py: Installation script for pip / PyPI

See also the following video sequences from the 2019-05 AiiDA tutorial:

• aiida-champ setup.json
• run aiida-champ example calculation
• aiida-champ CalcJob plugin
• aiida-champ Parser plugin
• aiida-champ computer/code helpers
• aiida-champ input data (with validation)
• aiida-champ cli
• aiida-champ tests
• Adding your plugin to the registry
• pre-commit hooks

For more information, see the developer guide of your plugin.

Features

• Add input files using SinglefileData:

  SinglefileData = DataFactory('singlefile')
  filemain = SinglefileData(file='vmc.inp')
  molecule = SinglefileData(file='butadiene.xyz')
  orbitals = SinglefileData(file='cas44.lcao')
  determinants = SinglefileData(file='cas44.det')

Installation

pip install aiida-champ
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calclulation plugins

Usage

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:

verdi daemon start     # make sure the daemon is running
cd examples
python example_01.py        # run test calculation
verdi process list -a  # check record of calculation

The plugin also includes verdi commands to inspect its data types:

verdi data champ list
verdi data champ export <PK>

Development

git clone https://github.com/neelravi/aiida-champ .
cd aiida-champ
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

See the developer guide for more information.

License

MIT

Author

Name :: Ravindra Shinde (TREX-CoE) Email :: r.l.shinde@utwente.nl