search

OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 8 forks source link

Move settings from SystemSettings to ForcefieldSettings #276

Closed hannahbaumann closed 8 months ago

hannahbaumann commented 8 months ago

As discussed in a power hour, moving the nonbonded_method and nonbonded_cutoff to ForcefieldSettings.

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)

codecov[bot] commented 8 months ago

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (1f77481) 99.22% compared to head (3eec306) 98.97%.

Files Patch % Lines
gufe/settings/models.py 72.22% 5 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #276 +/- ## ========================================== - Coverage 99.22% 98.97% -0.25% ========================================== Files 36 36 Lines 1938 1956 +18 ========================================== + Hits 1923 1936 +13 - Misses 15 20 +5 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.