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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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[DNM] test new openmmtools version #1170

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Description

Motivation and context

Resolves #???

How has this been tested?

Change log

codecov[bot] commented 1 year ago

Codecov Report

Merging #1170 (0cbb5d4) into main (f6787e8) will not change coverage. The diff coverage is n/a.

ijpulidos commented 1 year ago

This doesn't seem to be doing what we want it to do https://github.com/choderalab/perses/actions/runs/4434092394/jobs/7779743567?pr=1170#step:7:236 Maybe we need to remove the openmmtools entry from the test_env.yaml and only leave the pip option?

mikemhenry commented 1 year ago

@ijpulidos I think it is: https://github.com/choderalab/perses/actions/runs/4434092394/jobs/7779743567?pr=1170#step:5:793

mikemhenry commented 1 year ago

It looks okay, I can run the perses tests locally as well with the PR #1065 to double check

mikemhenry commented 1 year ago

@ijpulidos you are correct, lets see if faf3e9c8 helps elucidate this