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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
181 stars 51 forks source link

Test new open ffmast fix #1237

Open mikemhenry opened 1 year ago

mikemhenry commented 1 year ago

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

ijpulidos commented 1 year 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 1 year 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 1 year 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 1 year 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 1 year 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 1 year ago

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