AiiDA plugin for generating special quasi-random structures by ATAT/sqs and enumerating derivative superstructures by enumlib.
pip install aiida-hea verdi quicksetup # better to set up a new profile verdi plugin list aiida.calculations # should now show your calclulation plugins
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.