Contributions are welcome, whether a bug report, a documentation fix, or a new feature. Please open an issue before starting substantial work so that the design can be agreed first.
conda create -n molcraft python=3.11 -y
conda activate molcraft
just dev # pip install -e '.[dev]'Python 3.10 to 3.13 are supported. Commands are collected in the justfile,
run just --list to see them all.
just check # ruff check, ruff format --check, mypy, pytest, doctests
just fix # auto-fix formatting and lint issuesjust check must pass. It runs the test suite with coverage, so add a test
next to the behaviour you change under tests/, mirroring the package layout.
- Branch from
mainand keep one logical change per pull request. - Describe what changed and why, and link the issue it closes.
- Update the documentation under
docs/when behaviour or CLI flags change. - New public functions need a docstring and type annotations, since
mypyand the documentation build both read them. - Note in the description whether the change alters generated results, because reproducing published numbers depends on it.
Open an issue with the bug report template and include the command you ran, the configuration file, the full traceback, and your platform, Python version and package version. A minimal example that reproduces the failure is the fastest route to a fix.
By contributing you agree that your contribution is licensed under the MIT licence that covers this repository.