Use force units in energy minimization

openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

https://docs.openforcefield.org/projects/evaluator

MIT License

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Use force units in energy minimization #532

Closed mattwthompson closed 11 months ago

mattwthompson commented 11 months ago

Description

This PR resolves #530

Todos

[x] Use units of force for tolerance argument in energy minimization
[x] Test against OpenMM 8.1 beta

Status

[x] Ready to go

codecov[bot] commented 11 months ago

Codecov Report

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

Additional details and impacted files

mattwthompson commented 11 months ago

State at 226e65550b497a5ab0c1d06d7735b564e05a9bbe 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.