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Description

Resolves #1127

Checklist

  • Add tests
  • Lint
  • Update docstrings

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codecov bot commented Jan 8, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.77%. Comparing base (d283069) to head (557f847).
Report is 140 commits behind head on main.

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  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

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Need to provide a backdoor to get the regression tests to pass. I think this would involve including the new "force" as an acceptable difference

Relates to #1101 but is not dependent on it

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Pretty sure this is now good to go, will wait for CI to flow overnight

This depends on openforcefield/interchange-regression-testing@83067d7

@mattwthompson mattwthompson marked this pull request as ready for review January 14, 2025 19:11
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@Yoshanuikabundi Yoshanuikabundi left a comment

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Works for me locally via ForceField.create_openmm_system() and Interchange.to_openmm_simulation(). Looks great!

@mattwthompson mattwthompson added this to the 0.4.2 milestone Jan 22, 2025
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Thanks again @Yoshanuikabundi!

@mattwthompson mattwthompson merged commit ea24a5f into main Jan 23, 2025
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@mattwthompson mattwthompson deleted the openmm-add-cmmotionremover branch November 6, 2025 15:41
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Successfully merging this pull request may close these issues.

(Request) Add option to add CMMotionRemover to OpenMM systems

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