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Add NAGLMBISCharges handler for partially polarised NAGL-MBIS charges - #120

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fjclark wants to merge 2 commits into
openforcefield:mainfrom
fjclark:feature/nagl-mbis-charges
Closed

fjclark wants to merge 2 commits into
openforcefield:mainfrom
fjclark:feature/nagl-mbis-charges

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@fjclark

@fjclark fjclark commented Sep 24, 2026

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Also add NAGL-MBIS pixi env

@fjclark

fjclark commented Sep 24, 2026

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Meant to open this to one of my personal branches -- sorry.

@fjclark fjclark closed this Sep 24, 2026
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codecov-commenter commented Sep 24, 2026 •

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Codecov Report

❌ Patch coverage is 92.43697% with 9 lines in your changes missing coverage. Please review.
✅ Project coverage is 87.45%. Comparing base (96745a8) to head (f3c1a0d).

Files with missing lines Patch % Lines
smirnoff_plugins/collections/charges.py 86.88% 8 Missing ⚠️
smirnoff_plugins/_interchange_patch.py 96.87% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #120      +/-   ##
==========================================
+ Coverage   86.59%   87.45%   +0.85%     
==========================================
  Files           9       12       +3     
  Lines         694      813     +119     
==========================================
+ Hits          601      711     +110     
- Misses         93      102       +9     
Flag Coverage Δ
unittests 87.45% <92.43%> (+0.85%) ⬆️

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2 participants