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Support multi-residue molecules in template generator and improve performance#430

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epretti wants to merge 38 commits intoopenmm:mainfrom
epretti:whole-molecule
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Support multi-residue molecules in template generator and improve performance#430
epretti wants to merge 38 commits intoopenmm:mainfrom
epretti:whole-molecule

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@epretti
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@epretti epretti commented Mar 4, 2026

Todo:

epretti and others added 30 commits December 12, 2025 14:41
Co-authored-by: Josh Horton <joshua.horton@openforcefield.org>
Co-authored-by: Jeff Wagner <jwagnerjpl@gmail.com>
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codecov-commenter commented Mar 4, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.73%. Comparing base (0551fd1) to head (0cf81b0).
⚠️ Report is 1 commits behind head on main.
❗ Your organization needs to install the Codecov GitHub app to enable full functionality.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #430      +/-   ##
==========================================
+ Coverage   83.70%   84.73%   +1.02%     
==========================================
  Files           5        5              
  Lines         798      799       +1     
==========================================
+ Hits          668      677       +9     
+ Misses        130      122       -8     

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