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OpenFreeEnergy / gufe

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

Update default off version to 2.1.1 #304

Closed IAlibay closed 2 months ago

IAlibay commented 2 months ago

Fixes #303

@hannahbaumann has been benchmarking with 2.1.0, but 2.1.1 should be identical with just an additional set of parameters for Xe: https://github.com/openforcefield/openff-forcefields/releases/tag/2024.01.0

pep8speaks commented 2 months ago

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

Line 169:80: E501 line too long (120 > 79 characters)

Line 35:80: E501 line too long (396 > 79 characters) Line 145:80: E501 line too long (435 > 79 characters)

Comment last updated at 2024-04-11 13:27:34 UTC
codecov[bot] commented 2 months ago

Codecov Report

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

Project coverage is 98.94%. Comparing base (29f98ec) to head (0b47e8a).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #304 +/- ## ======================================= Coverage 98.94% 98.94% ======================================= Files 36 36 Lines 1986 1986 ======================================= Hits 1965 1965 Misses 21 21 ```

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