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README.md

Build Status Coverage Status Docs status PyPI version

aiida-alloy

AiiDA plugin for studying alloys

Templated using the AiiDA plugin cutter.

Installation

git clone https://github.com/DanielMarchand/aiida-alloy .
cd aiida-alloy
pip install -e .  # also installs aiida, if missing (but not postgres)
# pip install -e .[pre-commit,testing] # install extras for more features
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
verdi run submit.py        # submit test calculation
verdi process list -a  # check status of calculation

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

verdi data alloy list
verdi data alloy export <PK>

Tests

The following will discover and run all unit tests:

pip install -e .[testing]
pytest -v

License

MIT

Contact

daniel.marchand@gmail.com

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