Published January 24, 2024
| Version 0.50.2
Software
Open
openforcefield/openff-qcsubmit: 0.50.2
Authors/Creators
- 1. @cole-group
- 2. Datryllic LLC
- 3. Open Molecular Software Foundation
- 4. @openforcefield
- 5. Open Force Field Initiative
- 6. Memorial Sloan Kettering Cancer Center
Description
What's Changed
- Revert tooling changes by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/247
- Add Dependabot for GitHub Actions by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/243
- Bump actions/setup-python from 2.2.2 to 5.0.0 by @dependabot in https://github.com/openforcefield/openff-qcsubmit/pull/249
- Bump codecov/codecov-action from 1 to 3 by @dependabot in https://github.com/openforcefield/openff-qcsubmit/pull/250
- Bump actions/checkout from 2 to 4 by @dependabot in https://github.com/openforcefield/openff-qcsubmit/pull/248
- Add faster constrained torsion test by @j-wags in https://github.com/openforcefield/openff-qcsubmit/pull/252
- Switch to new
micromambaaction by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/241 - Pseudo-privatize tests by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/242
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-qcsubmit/pull/253
- Make OpenMM an optional dependency by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/238
- Use Psi4 1.9 by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/251
- Pydantic v1/v2 compatibility by @mattwthompson in https://github.com/openforcefield/openff-qcsubmit/pull/232
New Contributors
- @dependabot made their first contribution in https://github.com/openforcefield/openff-qcsubmit/pull/249
Full Changelog: https://github.com/openforcefield/openff-qcsubmit/compare/0.50.1...0.50.2
Files
openforcefield/openff-qcsubmit-0.50.2.zip
Files
(326.4 kB)
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md5:421a12b0613aa1b307dc36bf3f64113f
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Additional details
Related works
- Is supplement to
- Software: https://github.com/openforcefield/openff-qcsubmit/tree/0.50.2 (URL)