SMIRNOFF: support virtual sites, multiple force field files#423
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epretti wants to merge 5 commits intoopenmm:mainfrom
Draft
SMIRNOFF: support virtual sites, multiple force field files#423epretti wants to merge 5 commits intoopenmm:mainfrom
epretti wants to merge 5 commits intoopenmm:mainfrom
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #423 +/- ##
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+ Coverage 84.17% 84.36% +0.18%
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Files 5 5
Lines 771 793 +22
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+ Hits 649 669 +20
- Misses 122 124 +2 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Adds support for SMIRNOFF virtual sites. Still draft quality; needs more testing for loading multiple OFFXML force field files simultaneously (this was necessary for some virtual site tests)