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

1. Install the docs extra:

   pip install -e .[docs]
   

2. 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.rst
   

3. Use Sphinx to generate the html documentation:

   cd docs
   make
   

Check the result by opening build/html/index.html in your browser.