Published October 8, 2024 | Version v0.4.10
Software Open

openforcefield/openff-evaluator: 0.4.10

Creators

  • 1. Open Molecular Software Foundation
  • 2. University of Colorado, Boulder
  • 3. @openforcefield
  • 4. North Carolina State University
  • 5. @OpenForceField, @MDAnalysis
  • 6. Datryllic LLC
  • 7. @cole-group
  • 8. Bytedance Inc.

Description

This release fixes a few bugs, including some mixture properties being mis-reported due to rounding mole fractions from simulation data.

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

  • Upstream molecular weight fixes by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/570
  • Drop pAPRika interface by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/572
  • Drop OpenMM 7 in tests by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/573
  • Use new Pydantic v1 backdoor by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/574
  • Run Integration tests on AWS runners by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/565
  • Fix mole fractions by @lilyminium in https://github.com/openforcefield/openff-evaluator/pull/577

Full Changelog: https://github.com/openforcefield/openff-evaluator/compare/v0.4.9...v0.4.10

Files

openforcefield/openff-evaluator-v0.4.10.zip

Files (10.1 MB)

Name Size Download all
md5:1e52145fdc66a1b5dcfdef15170988dd
10.1 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/openforcefield/openff-evaluator/tree/v0.4.10 (URL)