Allow Interchange.combine when cutoffs differ by tiny amount#1250
Merged
mattwthompson merged 3 commits intomainfrom Jul 8, 2025
Merged
Allow Interchange.combine when cutoffs differ by tiny amount#1250mattwthompson merged 3 commits intomainfrom
Interchange.combine when cutoffs differ by tiny amount#1250mattwthompson merged 3 commits intomainfrom
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1250 +/- ##
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+ Coverage 93.57% 93.85% +0.27%
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Files 72 72
Lines 6228 6232 +4
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+ Hits 5828 5849 +21
+ Misses 400 383 -17 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Description
Resolves #1165. By default,
Interchange.combineallows 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