mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
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Feat/trappe ua combrule #452

Closed justinGilmer closed 3 years ago

justinGilmer commented 3 years ago

PR Summary:

After the addition of the combining_rule forcefield XML metadata, we added the geometric mixing rule to oplsaa.xml, but neglected to include that information for our TraPPE xml.

This includes the Lorentz-Berethlot mixing rule as metadata as well as bumping the version number for the trappe-ua.xml file.

A minor spelling mistake was also fixed.

PR Checklist


daico007 commented 3 years ago

Do we also want a CHANGLOG.md for Trappe XML

codecov[bot] commented 3 years ago

Codecov Report

Merging #452 (0aa062b) into master (78dbdaf) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #452   +/-   ##
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  Coverage   73.88%   73.88%           
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  Files          17       17           
  Lines        1842     1842           
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  Hits         1361     1361           
  Misses        481      481           
justinGilmer commented 3 years ago

We absolutely do, I forgot about that. Will add that in a second.