Published March 12, 2026
| Version v0.5.3
Software
Open
openforcefield/openff-evaluator: 0.5.3
Authors/Creators
- 1. Open Molecular Software Foundation
- 2. Schrodinger
- 3. @openforcefield @omsf
- 4. @OpenForceField, @MDAnalysis
- 5. @openforcefield
- 6. North Carolina State University
- 7. @omsf
- 8. @quansight
- 9. Datryllic LLC
- 10. @OpenFreeEnergy
- 11. Bytedance Inc.
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
xmltodict1.0.3 by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/736 - Forbid
ASHresidue 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
Files
(17.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:dc12e41fc5e312fac26db6a89f15b03f
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17.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/openforcefield/openff-evaluator/tree/v0.5.3 (URL)
Software
- Repository URL
- https://github.com/openforcefield/openff-evaluator