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CONTRIBUTING.md

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Contributing to RasCAL-2

Everyone is welcome to contribute to the RasCAL2 project by either opening an issue (please check that the issue has not been reported already) or submitting a pull request.

Create Developer Environment

First begin by creating a fork of the RasCAL-2 repo, then clone the fork

git clone https://github.com/<username>/RasCAL-2.git
cd RasCAL-2

We recommend using anaconda python distribution for development, a new virtual environment should be created to isolate dependencies. For Windows, first download and install Microsoft Visual C++. Then run the following

conda env create -f environment.yaml
conda activate rascal2

And finally create a separate branch to begin work

git switch -c new-feature

Once complete submit a pull request via GitHub. Ensure to rebase your branch to include the latest changes on your branch and resolve possible merge conflicts.

Unit-testing and coverage

RasCAL-2 uses the pytest module for testing. Proper documentation and unit tests are highly recommended.

To install pytest use

pip install pytest pytest-cov

Run the tests and generate a coverage report with

pytest tests --cov=rascal2

The coverage report can be saved to the directory htmlcov by running the tests with

pytest tests --cov-report html --cov=rascal2

For information on other coverage report formats, see https://pytest-cov.readthedocs.io/en/latest/reporting.html

Documentation

  • The documentation will be hosted on GitHub pages.
  • It will be written in reStructuredText format and built via Sphinx.

Style guidelines

  • Docstrings should be written in the numpydoc format.
  • ruff format must be used to format code.
  • Method names should be written in snake case (like_this). If you are overriding a PyQt6 method, add it to extend-ignore-names in the section [tool.ruff.lint.pep8-naming] in the pyproject.toml.