Published September 16, 2022
| Version v0.4.0
Software
Open
openforcefield/openff-evaluator: 0.4.0
Creators
- 1. University of Colorado, Boulder
- 2. @openforcefield
- 3. @quansight
- 4. @OMaraLab
- 5. Datryllic LLC
- 6. @cole-group
- 7. Bytedance Inc.
Description
This release includes compatibility with OpenFF Toolkit version 0.11.0 and newer.
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- OpenFF theme for docs by @Yoshanuikabundi in https://github.com/openforcefield/openff-evaluator/pull/446
- Fix arguments in DaskLocalCluster by @darelbeida in https://github.com/openforcefield/openff-evaluator/pull/448
- Bump actions/setup-python from 3.1.2 to 4.0.0 by @dependabot in https://github.com/openforcefield/openff-evaluator/pull/449
- Bump actions/setup-python from 4.0.0 to 4.1.0 by @dependabot in https://github.com/openforcefield/openff-evaluator/pull/455
- Compatibility with OpenFF Toolkit v0.11.0 by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/413
- Update internals to use
main
branch by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/460 - Organise environments by @Yoshanuikabundi in https://github.com/openforcefield/openff-evaluator/pull/459
- Update for pymbar >=4 by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/461
- Support AMD GPUs (Port #426 to 0.4 line) by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/465
- Small fix in comments by @jaketanderson in https://github.com/openforcefield/openff-evaluator/pull/468
- Update test environments by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/467
- Fix
None
pressure failing unit conversion by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/463 - Finalize 0.4.0 release notes by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/471
- @Yoshanuikabundi made their first contribution in https://github.com/openforcefield/openff-evaluator/pull/446
- @darelbeida made their first contribution in https://github.com/openforcefield/openff-evaluator/pull/448
Full Changelog: https://github.com/openforcefield/openff-evaluator/compare/v0.3.11...v0.4.0
Files
openforcefield/openff-evaluator-v0.4.0.zip
Files
(756.0 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/openff-evaluator/tree/v0.4.0 (URL)