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`openmm-ml` compatibility for generic `MultiStateSampler` objects

Open dominicrufa opened this issue 2 years ago • 1 comments

Description

implement compatibility for openmm-ml (and openmm 8/beta) to allow for generic MultiStateSampler free energy/sampling calculations.

Todos

  • [ ] Implement feature / fix bug
  • [ ] Add tests
  • [ ] Update documentation as needed
  • [ ] Update changelogNotable points that this PR has either accomplished or will accomplish.

Status

  • [ ] Ready to go

dominicrufa avatar Jul 06 '22 19:07 dominicrufa

Codecov Report

Merging #598 (389531b) into main (b379af3) will decrease coverage by 0.56%. The diff coverage is 14.60%.

codecov[bot] avatar Jun 26 '23 17:06 codecov[bot]