Aiida-CHAMP

The aiida-champ plugin to handle the CHAMP workflow using AiiDA.

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What Aiida-CHAMP can do for you

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aiida-champ

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

Repository contents

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

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

Logo of Aiida-CHAMP
Keywords
Programming languages
  • Python 99%
  • Shell 1%
License
</>Source code
Packages
pypi.org

Participating organisations

University of Twente

Contributors