Add back FreeSolv curation

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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Add back FreeSolv curation #543

Open mattwthompson opened 10 months ago

mattwthompson commented 10 months ago

Description

In #496, I removed the FreeSolv curation module, I think a mistake. There's no replacement for Yank, but that doesn't necessarily mean the data provider should be removed.

Todos

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

[ ] Add back FreeSolv curation

Status

[ ] Ready to go

mattwthompson commented 10 months ago

Okay, this is not so straightforward. The class needs SolvationFreeEnergy to exist - maybe it can be added back without properly being able to run.