Contributing Guide

Developer Setup

Python 3.9–3.11 and TensorFlow 2.15 are required. Install with the [dev,doc] extras (and [cpu] or [gpu] for TensorFlow):

git clone https://github.com/Teoroo-CMC/PiNN.git
cd PiNN
pip install -e '.[cpu,dev,doc]'   # or '.[gpu,dev,doc]'
pytest                            # run the tests
mkdocs serve                      # live documentation

Pull Request Checklist

Contributions to the main repo teoroo-cmc/pinn shall proceed with a pull request (PR), which will be reviewed by at least one member of the PiNN team. Track your development with a fork and start contributing by opening a PR. PR can be used to discussed new features without implementation.

GitHub Actions runs the tests on every push and pull request. Documentation is deployed from Teoroo-CMC/PiNN on master and version tags; forks still build the docs and the CPU image to catch breakage. Below is a checklist before merging commits to the master branch:

Code Quality

Test should pass;
New code should be tested at least with an integration test (e.g. a layer should be used in a test of the potential model);
Components with non-trivial expected outputs should be tested with simple cases (e.g. neighbor list or equivarient tensor products).

Documentation

Documentation build should pass;
New layers should be documented, include equations when necessary;
Citations should be added as a Bibtex entry.

Hygiene Rules

Rebase changes new changes should always be rebased on the latest master branch before merged, see interactive rebase if you need to rewrite history;
Follow PEP 440 for versioning.