Feat/trappe ua combrule #452
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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.
daico007
approved these changes
Aug 9, 2021
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Do we also want a |
Codecov Report
@@ 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 |
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We absolutely do, I forgot about that. Will add that in a second. |
CalCraven
approved these changes
Aug 9, 2021
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PR Summary:
After the addition of the
combining_ruleforcefield XML metadata, weadded the
geometricmixing rule to oplsaa.xml, but neglected toinclude that information for our TraPPE xml.
This includes the
Lorentz-Berethlotmixing rule as metadata as well asbumping the version number for the trappe-ua.xml file.
A minor spelling mistake was also fixed.
PR Checklist