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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Support pymbar 4 #1173

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Description

Motivation and context

Resolves #???

How has this been tested?

Change log

Added support for pymbar 4 (pymbar 3 is also still supported)
mikemhenry commented 1 year ago

I will re-run this with pymbar 4 to make sure it still works

codecov[bot] commented 1 year ago

Codecov Report

Merging #1173 (1b3f9bd) into 0.10.x (a46516c) will decrease coverage by 2.67%. The diff coverage is 37.93%.

ijpulidos commented 1 year ago

This is looking great, this is the way we should be using pymbar in perses, just through openmmtools. Let me know when you run the tests for pymbar 4 and I'll make the review.

mikemhenry commented 1 year ago

Pretty sure that the tests we expect to pass are, and the ones we expect to fail are

mikemhenry commented 1 year ago

So ready for review @ijpulidos

mikemhenry commented 1 year ago

@ijpulidos good catch! ready for re-review