aiida-atomistic

AiiDA plugin which contains data and methods for atomistic simulations.

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

See the developer guide for more information.

License

MIT

Contact

[email protected]