OpenFF Maintainer Dashboard

This repostiory tracks the status of the core pieces of infrastructure built, maintained and heavily used by the Open Force Field consortium.

OpenEye License status:

Full-stack status:

Package	Contact	Zenodo	Tests	Documentation	Code quality	Conda build
OpenFF Toolkit	@j-wags
OpenFF Forcefields	@j-wags
OpenFF Evaluator	@mattwthompson
OpenFF Recharge	@mattwthompson
OpenFF Fragmenter	@j-wags
OpenFF QCSubmit	@j-wags
OpenFF Interchange	@mattwthompson
OpenFF Units	@mattwthompson
OpenFF Utilities	@mattwthompson
OpenFF BespokeFit	@j-wags
OpenFF NAGL	@lilyminium
OpenFF NAGL models	@lilyminium
OpenFF Nonbonded*	@lilyminium
OpenFF docs	@yoshanuikabundi
proteinbenchmark	@chapincavender
protein-param-fit	@chapincavender

* will create OpenFF fork when development is needed

Package	Open issues	Open pull requests
OpenFF Toolkit
Interchange
OpenFF Evaluator
OpenFF BespokeFit
OpenFF QCSubmit

Packages not under active maintenace

• CMILES: As of May 2021 all functionality in CMILES is available elsewhere and it is no longer actively maintained.
• OpenFF CLI: This project stalled in an experimental phase. A CLI produced by OpenFF may be avaible in the future.
• openff-models: With the release of Interchange 0.4, this project is no longer used internally. It was archived on January 7, 2025. See the README of that repo for suggestions on migration.

Note: This repository was previously planned to be used as a 'metapackage' to facilitate importing all packages built by the consortium under a single umbrella. This is no longer the case as the built-in python namespaces will be used instead. The commit history for this repository as a 'metapackage' is stored at commit 3ada687.

Copyright

Copyright (c) 2020, Open Force Field Initiative

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.2.