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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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change default to none #1185

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Description

Motivation and context

Resolves #1179

How has this been tested?

Change log

mikemhenry commented 1 year ago

@ijpulidos feel free to pick up this PR

mikemhenry commented 1 year ago

We will want to make sure we have a test where the default is used, or a test where we set the atom selection to none

codecov[bot] commented 1 year ago

Codecov Report

Merging #1185 (256a761) into main (72eac20) will increase coverage by 0.03%. The diff coverage is 94.44%.

ijpulidos commented 1 year ago

We will want to make sure we have a test where the default is used, or a test where we set the atom selection to none

In the fixtures for the tests we have the two cases, testing the default (default is now none as per discussions in the dev sync), and another one that runs with the not water selection.

This does change the default behavior, but I don't think it deserves a new full minor release (it doesn't technically break the API). We should of course document it in the release notes.