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OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 7 forks source link

Improve partial charge check #326

Closed jthorton closed 2 weeks ago

jthorton commented 1 month ago

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.

pep8speaks commented 1 month ago

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! :beers:

Comment last updated at 2024-06-17 09:38:06 UTC
codecov[bot] commented 1 month ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 98.94%. Comparing base (12bc644) to head (37129a2).

Additional details and impacted files ```diff @@ 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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