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• CMILES: As of May 2021 all functionality in CMILES is available elsewhere and it is no longer actively maintained.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.

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.