Contributing#

We welcome bug reports, feature ideas, documentation updates, and code contributions. Use the steps below to get set up and build confidence before opening a pull request.

Report Issues#

  • File issues on GitHub with a clear title, the version you are using, and (when relevant) a Molden file snippet that reproduces the problem.

  • Tag documentation-only requests so they can be picked up quickly.

Set Up a Development Environment#

git clone https://github.com/Faria22/moldenViz.git
cd moldenViz
pip install -e .[dev]

Run Tests and Linters#

Always run the test suite and static checks before pushing:

hatch run all

The combined all script runs tests, lint, and type checks in sequence. To invoke an individual stage, use:

hatch run test
hatch run lint
hatch run typecheck

Linting auto-fixes are available with hatch run lint --fix.

Build Documentation#

Docs live under docs/ and use Sphinx:

make -C docs clean html

Open docs/build/html/index.html in a browser to preview changes.

Pull Request Checklist#

  • Reference the issue number and describe behaviour changes.

  • Mention new CLI flags or configuration keys in the docs and changelog.

  • Attach screenshots for UI tweaks.

  • Confirm pytest, ruff check, basedpyright, and make -C docs html all succeed.

Roadmap and Community#

See Roadmap for upcoming work. Share renderings, notebooks, or integration ideas in GitHub discussions—community examples help us improve defaults and documentation.