openmmforcefields
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SMIRNOFF: support virtual sites, multiple force field files
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)
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Codecov Report
:x: Patch coverage is 98.55072% with 1 line in your changes missing coverage. Please review.
:white_check_mark: Project coverage is 84.41%. Comparing base (1c969a6) to head (fbd23bf).
| Files with missing lines | Patch % | Lines |
|---|---|---|
| ...penmmforcefields/generators/template_generators.py | 98.55% | 1 Missing :warning: |
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Additional details and impacted files
@@ Coverage Diff @@
## main #423 +/- ##
==========================================
+ Coverage 84.17% 84.41% +0.23%
==========================================
Files 5 5
Lines 771 789 +18
==========================================
+ Hits 649 666 +17
- Misses 122 123 +1
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