Published March 13, 2023
| Version v0.4.3
Software
Open
openforcefield/openff-evaluator: 0.4.3
Creators
- 1. University of Colorado, Boulder
- 2. Open Molecular Software Foundation
- 3. @openforcefield
- 4. @OpenForceField, @MDAnalysis
- 5. Datryllic LLC
- 6. @cole-group
- 7. Bytedance Inc.
Description
This release adds support for OpenMM 8, improves filtering, and updates tutorials.
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- Add compatibility for OpenMM 7 and 8 by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/495
- Update tutorials by @wenyan4work in https://github.com/openforcefield/openff-evaluator/pull/499 / https://github.com/openforcefield/openff-evaluator/pull/485
- Bypass toolkit when filtering by SMIRKS by @mattwthompson in https://github.com/openforcefield/openff-evaluator/pull/503
Full Changelog: https://github.com/openforcefield/openff-evaluator/compare/v0.4.1...v0.4.2
New Contributors- @wenyan4work made their first contribution in https://github.com/openforcefield/openff-evaluator/pull/499
Files
openforcefield/openff-evaluator-v0.4.3.zip
Files
(730.8 kB)
| Name | Size | Download all |
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md5:f4251db2eaa15992228fc7e43ebfdf6b
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/openff-evaluator/tree/v0.4.3 (URL)