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Improve partial charge check #326

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merged 5 commits into from
Jun 17, 2024
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jthorton
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@jthorton jthorton commented Jun 6, 2024

This PR fixes #325 by ensuring user charges set at the molecule level are also set at the atom level which is how OpenFF detects them.

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pep8speaks commented Jun 6, 2024

Hello @jthorton! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻

Comment last updated at 2024-06-17 09:38:06 UTC

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codecov bot commented Jun 6, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.94%. Comparing base (12bc644) to head (37129a2).
Report is 12 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #326   +/-   ##
=======================================
  Coverage   98.94%   98.94%           
=======================================
  Files          36       36           
  Lines        1988     1996    +8     
=======================================
+ Hits         1967     1975    +8     
  Misses         21       21           

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@IAlibay IAlibay left a comment

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Thanks so much!

Just a couple of quick review comments, looks great!

gufe/components/explicitmoleculecomponent.py Outdated Show resolved Hide resolved
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@IAlibay IAlibay left a comment

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Amazing, thanks @jthorton !

@IAlibay IAlibay enabled auto-merge June 17, 2024 20:14
@IAlibay IAlibay disabled auto-merge June 17, 2024 20:14
@IAlibay IAlibay merged commit d5fe979 into OpenFreeEnergy:main Jun 17, 2024
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Improve gufe partial charge checks
3 participants