Developing for the toolkit

Style guide

Development for the openforcefield toolkit conforms to the recommendations given by the Software Development Best Practices for Computational Chemistry guide.

The naming conventions of classes, functions, and variables follows PEP8, consistently with the best practices guide. The naming conventions used in this library not covered by PEP8 are: - Use file_path, file_name, and file_stem to indicate path/to/stem.extension, stem.extension, and stem respectively, consistently with the variables in the standard pathlib library. - Use n_x to abbreviate “number of X` (e.g. n_atoms, n_molecules).


We always welcome GitHub pull requests. For bug fixes, major feature additions, or refactoring, please raise an issue on the GitHub issue tracker first to ensure the design will be amenable to current developer plans.

How can I become a developer?

If you would like to contribute, please post an issue on the GitHub issue tracker describing the contribution you would like to make to start a discussion.