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Use force units in energy minimization #532

Merged
merged 6 commits into from Oct 12, 2023
Merged

Use force units in energy minimization #532

merged 6 commits into from Oct 12, 2023

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mattwthompson
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@mattwthompson mattwthompson commented Oct 12, 2023 •
edited

Description

This PR resolves #530

Todos

  • Use units of force for tolerance argument in energy minimization
  • Test against OpenMM 8.1 beta

Status

  • Ready to go

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codecov bot commented Oct 12, 2023 •
edited

Codecov Report

Merging #532 (8c1a70c) into main (58615f5) will not change coverage.
The diff coverage is n/a.

Additional details and impacted files

@mattwthompson
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State at 226e655 indicates this should work with OpenMM 8.1 if there are no relevant changes from the beta. I'll remove the changes to the tooling before merging.

@mattwthompson mattwthompson marked this pull request as ready for review October 12, 2023 18:43
@mattwthompson mattwthompson merged commit f13ac0d into main Oct 12, 2023
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@mattwthompson mattwthompson deleted the tolderance-units branch October 12, 2023 19:24
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Successfully merging this pull request may close these issues.

Update calls to Simulation.MinimizeEnergy to provide tolerance as force, not energy
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@mattwthompson