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aiida-atomistic package

AiiDA plugin which contains data and methods for atomistic simulations within AiiDA.

Installation

git clone https://github.com/aiidateam/aiida-atomistic .
pip install ./aiida-atomistic
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.data  # should now show your data plugins

Development

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

License

MIT

Contact

mikibonacci@psi.ch