Published March 12, 2026 | Version v0.5.3

openforcefield/openff-evaluator: 0.5.3

Description

What's Changed

  • Bump aws-actions/configure-aws-credentials from 5 to 6 by @dependabot[bot] in https://github.com/openforcefield/openff-evaluator/pull/725
  • Use SetupTools 81 in CI by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/731
  • Remove smirnoff99frosst by @lilyminium in https://github.com/openforcefield/openff-evaluator/pull/730
  • Add selectnumrepresentations filter by @lilyminium in https://github.com/openforcefield/openff-evaluator/pull/724
  • Avoid xmltodict 1.0.3 by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/736
  • Forbid ASH residue name by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/739
  • Allow for empty topology labels for inapplicable keys by @lilyminium in https://github.com/openforcefield/openff-evaluator/pull/734
  • Add runtime limit to AWS instances by @j-wags in https://github.com/openforcefield/openff-evaluator/pull/741
  • allow valence and nagl parameters by @lilyminium in https://github.com/openforcefield/openff-evaluator/pull/733
  • Extend ParameterGradientKey to accommodate virtual sites by @lilyminium in https://github.com/openforcefield/openff-evaluator/pull/742
  • Remove Pint constraint in test environment by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/746

Full Changelog: https://github.com/openforcefield/openff-evaluator/compare/v0.5.2...v0.5.3

Files

openforcefield/openff-evaluator-v0.5.3.zip

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