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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Fix/issue 1196 #1229

Closed mikemhenry closed 10 months ago

mikemhenry commented 10 months ago

Description

Back ports some fixes from the OpenFE team.

Motivation and context

Resolves #1196

How has this been tested?

Change log

Explicitly deleted some sampler and energy contexts in setup_relative_calculation.py

codecov[bot] commented 10 months ago

Codecov Report

Merging #1229 (6472b9b) into 0.10.x (aca858f) will decrease coverage by 0.02%. The diff coverage is 20.00%.