Contributing

Contributions to FLAKE are welcome in any form: bug reports, feature requests, documentation improvements, or code.

Reporting bugs and requesting features

Please open an issue on the GitHub issue tracker. Include where relevant:

  • FLAKE version (pip show flake-rigid)

  • A minimal reproducible example (YAML parameter file + Python snippet or CLI command)

  • The error message or unexpected output

Contributing code

Fork the repository or open a branch, make your changes, and submit a pull request against main. A few guidelines:

  • Install in editable mode with dev dependencies before starting:

    pip install -e ".[dev]"

  • Keep new physics consistent with the conventions already in the codebase (units, coordinate conventions, error handling — see Intro).

  • Run the test suite and make sure nothing is broken:

    pytest -v -m "not slow"

  • New features or substrate types are much easier to review if they come with a short test or example.

This is a small research project, so expectations are flexible — if in doubt, open an issue first to discuss before investing time in a large change.

Questions

For questions about the physics or the intended use of FLAKE, open a GitHub Discussion or contact the author directly (see the repository CITATION.cff).