There is a newer version of the record available.

Published January 24, 2024 | Version 0.50.2
Software Open

openforcefield/openff-qcsubmit: 0.50.2

  • 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 micromamba action 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

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Additional details

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