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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Update smarts string for opls_154 #450

Closed daico007 closed 3 years ago

daico007 commented 3 years ago

PR Summary:

Update definition of opls_154 in oplsaa.xml, raised by #438. Tests were updated accordingly.

PR Checklist

[ ] Includes appropriate unit test(s)
[ ] Appropriate docstring(s) are added/updated
[ ] Code is (approximately) PEP8 compliant
[ ] Issue(s) raised/addressed?

codecov[bot] commented 3 years ago

Codecov Report

Merging #450 (c530cf0) into master (78dbdaf) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #450   +/-   ##
=======================================
  Coverage   73.88%   73.88%           
=======================================
  Files          17       17           
  Lines        1842     1842           
=======================================
  Hits         1361     1361           
  Misses        481      481