AiiDA plugin for orca package

DISCLAIMER: Under heavy development!

Compatible with:

Instalation from PyPI

pip install aiida-orca

NOTE Currently, it is minimal plugin for an ongoing project. It will be updated to be able for doing wider ranger of calculations.

To develop the package, it is recommended to install it from source in editable mode:

git clone https://github.com/pzarabadip/aiida-orca
cd aiida-orca
pip install -e .[pre-commit,test]

It is recommended to install pre-commit such the pre-commit hooks are automatically run when a commit is made:

pre-commit install

To run the unit tests, run:

pytest tests/

To run the end-to-end tests, that require the ORCA package installed, run:

pytest examples/

or using multiple cores with OpenMPI parallelization

pytest --nproc 2 examples/

Various tests use the pytest-regressions plugin for pytest. It provides fixtures such as data_regression, num_regression etc, which make it easy to write tests that want to check for an expected data structure, such as a dictionary or numpy array. The first time the test is run, the reference file is automatically generated. When the code is updated and the reference file is outdated causing the test to fail, it can be automatically regenerated by running pytest --force-regen.

[email protected]

I would like to thank the funding received from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Actions and cofinancing by the South Moravian Region under agreement 665860. This software reflects only the authors’ view and the EU is not responsible for any use that may be made of the information it contains.