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Remove settings remove_com from OpenMMSystemGeneratorFFSettings (added to openfe IntegratorSettings) #275

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merged 5 commits into from
Jan 26, 2024

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hannahbaumann
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@hannahbaumann
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hannahbaumann commented Jan 25, 2024

As discussed here (OpenFreeEnergy/openfe#665), moving the remove_com setting to IntegratorSettings.

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pep8speaks commented Jan 26, 2024

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

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codecov bot commented Jan 26, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

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

Additional details and impacted files
@@           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 richardjgowers changed the title Remove settings remove_com from gufe (added to openfe IntegratorSettings) Remove settings remove_com from OpenMMIntegratorSettings (added to openfe IntegratorSettings) Jan 26, 2024
@richardjgowers richardjgowers changed the title Remove settings remove_com from OpenMMIntegratorSettings (added to openfe IntegratorSettings) Remove settings remove_com from OpenMMSystemGeneratorFFSettings (added to openfe IntegratorSettings) Jan 26, 2024
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@hannahbaumann FYI, this key change will probably happen in openfe once this is merged (as the Settings there are now different than before)

@richardjgowers richardjgowers merged commit 1f77481 into main Jan 26, 2024
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@richardjgowers richardjgowers deleted the move_remove_com_openfe_intsettings branch January 26, 2024 10:30
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3 participants