openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

https://docs.openforcefield.org/projects/evaluator

MIT License

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Remove protocols based on Yank #496

Closed mattwthompson closed 1 year ago

mattwthompson commented 1 year ago

Description

488

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] Remove protocols based on Yank
[x] Remove dependencies only used by Yank protocols
[x] Update release history

Questions

[ ] Question1

Status

[ ] Ready to go

jeff231li commented 1 year ago

@mattwthompson Are you deleting the host-guest binding protocols in this PR as well?

mattwthompson commented 1 year ago

I think so - at least until Perses is considered production-ready

jeff231li commented 1 year ago

@mattwthompson Can we leave the host-guest part for now? It should be safe to delete the just yank part in there.https://github.com/openforcefield/openff-evaluator/blob/9154134dc28dfe07604cc003b64af992e0fa3e76/openff/evaluator/properties/binding.py#L49-L223

codecov[bot] commented 1 year ago

Codecov Report

Merging #496 (ad13fbb) into main (42832c0) will increase coverage by 0.13%. The diff coverage is 100.00%.

Additional details and impacted files

mattwthompson commented 1 year ago

@jeff231li I'm looking to merge this and cut a release ASAP - would this inhibit your work in its current form?

mattwthompson commented 1 year ago

I want to get this moving so I'm going to proceed. If this does cause issues I'm open to supporting a separate release line with backports for bugfixes