Developer guide
Installing
Install aiida-orca in development mode by:
git clone https://github.com/pzarabadip/aiida-orca
cd aiida-orca
pip install -e .[pre-commit,test]
pre-commit install
Having pre-commit hooks installed, flags necessary formatting and linting changes at the commit stage.
Running the tests
Please fork the repo and open a PR with your changes when tests are passing locally via invoking:
pytest tests
Moreover, 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/
Building the documentation
Install the
docs
extra:pip install -e .[docs]Edit the individual documentation pages:
docs/source/index.rst docs/source/developer_guide/index.rst docs/source/user_guide/index.rst docs/source/user_guide/get_started.rst docs/source/user_guide/tutorial.rstUse Sphinx to generate the html documentation:
cd docs make
Check the result by opening build/html/index.html
in your browser.