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Allow Interchange.combine when cutoffs differ by tiny amount#1250

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mattwthompson merged 3 commits intomainfrom
combine-tiny-cutoff-difference
Jul 8, 2025
Merged

Allow Interchange.combine when cutoffs differ by tiny amount#1250
mattwthompson merged 3 commits intomainfrom
combine-tiny-cutoff-difference

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Description

Resolves #1165. By default, Interchange.combine allows the vdW and Electrostatics cutoffs (and the switching distance) to differ by up to 1e-6 nm. The tolerance for 1-4 scaling is 1e-6 (unitless). These are not exposed to the user and I don't want them to change much, but I'm open to them being the wrong choices to start them out at.

Checklist

  • Add tests
  • Lint
  • Update docstrings

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codecov bot commented Jul 7, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.85%. Comparing base (56af960) to head (7496c55).
⚠️ Report is 69 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1250      +/-   ##
==========================================
+ Coverage   93.57%   93.85%   +0.27%     
==========================================
  Files          72       72              
  Lines        6228     6232       +4     
==========================================
+ Hits         5828     5849      +21     
+ Misses        400      383      -17     

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@mattwthompson mattwthompson marked this pull request as ready for review July 7, 2025 21:40
@mattwthompson mattwthompson added this to the 0.4.3 milestone Jul 8, 2025
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@j-wags j-wags left a comment

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Awesome, LGTM!

@mattwthompson mattwthompson merged commit 8af3799 into main Jul 8, 2025
15 of 16 checks passed
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Successfully merging this pull request may close these issues.

Non-bonded settings' equality checks too strict in Interchange.combine

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