Published June 12, 2025 | Version v0.5.1
Software Open

openforcefield/openff-evaluator: 0.5.1

Creators

  • 1. Open Molecular Software Foundation
  • 2. University of Colorado, Boulder
  • 3. @openforcefield @omsf
  • 4. @OpenForceField, @MDAnalysis
  • 5. @openforcefield
  • 6. North Carolina State University
  • 7. @quansight
  • 8. Datryllic LLC
  • 9. @OpenFreeEnergy
  • 10. Bytedance Inc.

Description

This release includes dependency updates and a fix for heat of vaporization calculations

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

  • Drop importlib.metadata backport by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/663
  • Fudge box vectors with MDTraj/OpenMM DCD issue by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/669
  • Update to work with Pandas 2 by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/662
  • Finalize 0.5.1 release notes by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/672

Full Changelog: https://github.com/openforcefield/openff-evaluator/compare/v0.5.0...v0.5.1

Files

openforcefield/openff-evaluator-v0.5.1.zip

Files (17.6 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/openforcefield/openff-evaluator/tree/v0.5.1 (URL)

Software

Repository URL
https://github.com/openforcefield/openff-evaluator