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PR Summary:

Update bond order conversions to handle floats and automate conversions to parmed objects with bond orders. Floats are used to keep consistency for use in GMSO.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

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codecov bot commented Oct 14, 2025

Codecov Report

❌ Patch coverage is 84.61538% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 85.91%. Comparing base (7fac8cc) to head (0462b87).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
mbuild/compound.py 66.66% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1274      +/-   ##
==========================================
- Coverage   85.94%   85.91%   -0.03%     
==========================================
  Files          52       52              
  Lines        4838     4842       +4     
==========================================
+ Hits         4158     4160       +2     
- Misses        680      682       +2     

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@chrisjonesBSU chrisjonesBSU left a comment

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This looks good to me, but I think we should avoid breaking changes in 1.x if possible. It requires a few extra lines in add_bond to support both string and float descriptors for bond order. Obviously, all the changes everywhere else that now use float descriptors (conversion.py) can remain that way. In 2.0 we can move towards only supporting int/floats for simplicity.

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LGTM!

@CalCraven CalCraven merged commit 8d4e5af into mosdef-hub:main Oct 17, 2025
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2 participants