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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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0.10.x merge into main #1235

Closed mikemhenry closed 10 months ago

mikemhenry commented 10 months ago

Description

Motivation and context

Resolves #???

How has this been tested?

Change log

codecov[bot] commented 10 months ago

Codecov Report

Merging #1235 (5b452b4) into main (ae55801) will increase coverage by 0.36%. The diff coverage is 72.80%.

Additional details and impacted files
mikemhenry commented 10 months ago

Getting some interesting errors from pymbar E AttributeError: 'MBAR' object has no attribute 'getFreeEnergyDifferences'

https://github.com/choderalab/perses/actions/runs/6160980084/job/16719308140#step:9:818

I had thought we fixed that in openmmtools, it is pulling in the latest version

ijpulidos commented 10 months ago

@mikemhenry it should be fixed, it should catch the attribute error and handle that in https://github.com/choderalab/openmmtools/blob/main/openmmtools/multistate/multistateanalyzer.py#L1924

mikemhenry commented 10 months ago

Looks like the real error was https://github.com/choderalab/perses/actions/runs/6160980084/job/16719308140#step:9:977

ijpulidos commented 10 months ago

It seems like we do need to use pymbar 3.1.1 for GPU tests to pass

mikemhenry commented 10 months ago

We can keep that in mind for the conda-forge recipe, is this good now to merge in @ijpulidos ?