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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Test new open ffmast fix #1237

Open mikemhenry opened 9 months ago

mikemhenry commented 9 months ago

@ijpulidos do you remember which test(s) we disabled because of this bug?

ijpulidos commented 9 months ago

Yes, I'll make the changes in this branch/PR such that we run the tests that were failing with Openmm8. Thanks!

codecov[bot] commented 9 months ago

Codecov Report

Merging #1237 (e9dff99) into main (6c6419f) will decrease coverage by 2.99%. The diff coverage is n/a.

Additional details and impacted files
mikemhenry commented 9 months ago

Do we want to merge this in so we can keep these tests running? Part of me is thinking that it could be good to keep these tests running, even if it is using an unreleased beta of the openeye-toolkit.

ijpulidos commented 9 months ago

I think it could be worth it to have this in a separate flow (yet another one haha). Is that a reasonable way to do it?

mikemhenry commented 9 months ago

We could add it to the matrix (but just do it for one python version and on linux). I am trying to think of the risks of just keeping it as is.

ijpulidos commented 9 months ago

I don't see any immediate risks with this. I agree with adding it to the matrix (single python+linux).