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AiiDA plugin for generating special quasi-random structures by ATAT/sqs and enumerating derivative superstructures by enumlib.
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README.md

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aiida-hea

AiiDA plugin for generating special quasi-random structures by ATAT/sqs and enumerating derivative superstructures by enumlib.

Features

Installation

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

Usage

Development

git clone https://github.com/unkcpz/aiida-hea .
cd aiida-hea
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

Contact

morty.yu@yahoo.com

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