OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
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Remove settings remove_com from OpenMMSystemGeneratorFFSettings (added to openfe IntegratorSettings) #275

Closed hannahbaumann closed 8 months ago

hannahbaumann commented 8 months ago

As discussed here (https://github.com/OpenFreeEnergy/openfe/issues/665), moving the remove_com setting to IntegratorSettings.

pep8speaks commented 8 months ago

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

Line 34:80: E501 line too long (396 > 79 characters) Line 131:80: E501 line too long (435 > 79 characters)

Comment last updated at 2024-01-26 08:55:55 UTC
codecov[bot] commented 8 months ago

Codecov Report

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

Comparison is base (51e6812) 99.22% compared to head (c3207e0) 99.22%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #275 +/- ## ======================================= Coverage 99.22% 99.22% ======================================= Files 36 36 Lines 1938 1938 ======================================= Hits 1923 1923 Misses 15 15 ```

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richardjgowers commented 8 months ago

@hannahbaumann FYI, this key change will probably happen in openfe once this is merged (as the Settings there are now different than before)