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Save angle and dihedrals in CG snapshots #65

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merged 4 commits into from
Jan 25, 2024

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marjanalbooyeh
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This PR uses the new cmeutils function identify_snapshot_connections to identify the angle and dihedral connections from the bonds in a CG snapshot.

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codecov bot commented Jan 25, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (9818c9e) 95.12% compared to head (a138883) 95.14%.
Report is 5 commits behind head on main.

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@@            Coverage Diff             @@
##             main      #65      +/-   ##
==========================================
+ Coverage   95.12%   95.14%   +0.02%     
==========================================
  Files           4        4              
  Lines         472      474       +2     
==========================================
+ Hits          449      451       +2     
  Misses         23       23              
Files Coverage Δ
grits/coarsegrain.py 95.94% <100.00%> (+0.03%) ⬆️

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@chrisjonesBSU chrisjonesBSU left a comment

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LGTM, thanks!

@chrisjonesBSU chrisjonesBSU merged commit 62b7d93 into cmelab:main Jan 25, 2024
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Successfully merging this pull request may close these issues.

CG_System not completely populating bonding informaiton in snapshots
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