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choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Changes needed in support of `alchemiscale-fah` #45

Closed dotsdl closed 1 day ago

dotsdl commented 2 months ago

This PR contains all changes needed for alchemiscale-fah MVP support.

dotsdl commented 2 months ago

@ijpulidos can I get an initial review on this one? I'm not sure we'll need any additional changes in feflow in support of https://github.com/openforcefield/alchemiscale-fah/pull/7, but I'll keep it in [WIP] state until I'm certain of that. A review will still be helpful to ensure there aren't any obvious gaps in the changes here.

dotsdl commented 2 months ago

Actually, I think @ijpulidos is on vacation starting today; can I get a review from you instead @IAlibay?

dotsdl commented 1 day ago

@ijpulidos I think it's safe this is ready for merge! It's unclear to me why the CI isn't passing, however; is this something you have any insights on?

ijpulidos commented 1 day ago

@dotsdl The CI failing is because we have temporarily dropped support for GAFF, but we are still using it in our tests and these are not easy to adapt without some non-trivial amount of work. Thats also why it's working with older python (which install older versions of the dependencies and GAFF that work fine).

The changes in this PR are unrelated to that issue, this should be ready to be merged. LGTM!