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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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use `False` for reassign velocities in `ProteinMutationExecutor` docstring example. #1169

Closed ijpulidos closed 1 year ago

ijpulidos commented 1 year ago

Description

Minor fix in docstring to make the example use reassign_velocities=False parameter.

Resolves #1168

How has this been tested?

Change log

Fix documentation string for `ProteinMutationExecutor`, using `False` for `reassign_velocities` parameter.
zhang-ivy commented 1 year ago

Thanks for opening this PR. What do you think of keeping the line, but changing it to False? I know False is default, but might be good to have it explicitly written for clarity? I don't have a strong opinion on this, so can keep the PR as is if you feel strongly.

codecov[bot] commented 1 year ago

Codecov Report

Merging #1169 (b04317e) into main (c99b682) will not change coverage. The diff coverage is n/a.

ijpulidos commented 1 year ago

@zhang-ivy yeah, I guess we can leave the explicit line there, it's a docstring example so it shouldn't be a problem. Thanks for the feedback.

zhang-ivy commented 1 year ago

@ijpulidos : Looks good! A couple of the non-OpenMM 8 tests are still failing though?