CONTRIBUTING.md

Contributing to BespokeFit

OpenFF BespokeFit developers follow a code of conduct. Please familiarize yourself with the code.

Despite being developed primarily by UK and Australian developers, BespokeFit uses US English in all documentation.

BespokeFit is developed in the open at GitHub. We welcome PRs and issues from the general public! Please consider raising an issue there to discuss changes or additions to the code before you commit time to a PR!

A development environment for BespokeFit can be created using Mamba, which is a faster implementation of the Conda package manager:

git clone https://github.com/openforcefield/openff-bespokefit.git
cd openff-bespokefit
mamba env create --file devtools/conda-envs/test-env.yaml --name bespokefit-dev
mamba env update --file devtools/conda-envs/docs-env.yaml --name bespokefit-dev
mamba activate bespokefit-dev
pip install -e .

With this environment, tests can be run locally with PyTest:

pytest openff/bespokefit/_tests

And documentation can be built with Sphinx and viewed in a web browser:

sphinx-build -j auto docs docs/_build/html
firefox docs/_build/html/index.html

Finally, BespokeFit uses a number of lints and code formatters to help maintain code quality. These will be run automatically on any PRs by pre-commit.ci, so be aware that there's a bot potentially committing to your feature branch. You can run the lints and formatters yourself automatically on each local commit by installing the pre-commit hook:

mamba install pre-commit -c conda-forge
pre-commit install

These hooks are installed in isolated virtual environments, separate from the conda environment you created for development (though pre-commit itself will be installed in the current environment). Installing pre-commit and hooks locally may help avoid frustration associated with the remote branch coming out of sync when multiple commits are pushed in sequence without pulling the automated changes.