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@IAlibay IAlibay commented Feb 5, 2025

Benzene->Toluene has the right partial charges in the core region
Benzene->Benzene does not

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github-actions bot commented Feb 5, 2025

No API break detected ✅

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codecov bot commented Feb 5, 2025

Codecov Report

❌ Patch coverage is 93.75000% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 91.86%. Comparing base (eef438f) to head (0efb505).
⚠️ Report is 378 commits behind head on main.

Files with missing lines Patch % Lines
openfe/protocols/openmm_rfe/equil_rfe_methods.py 77.77% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1116      +/-   ##
==========================================
- Coverage   93.51%   91.86%   -1.66%     
==========================================
  Files         142      142              
  Lines       10608    10617       +9     
==========================================
- Hits         9920     9753     -167     
- Misses        688      864     +176     
Flag Coverage Δ
fast-tests 91.86% <93.75%> (?)
slow-tests ?

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2 participants