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Published January 8, 2021 | Version 0.8.3
Software Open

openforcefield/openforcefield: 0.8.3 Major bugfix release

Creators

  • 1. @openforcefield
  • 2. University of California, Irvine
  • 3. OpenEye Scientific Software
  • 4. Memorial Sloan Kettering Cancer Center
  • 5. @choderalab
  • 6. @volkamerlab + @choderalab
  • 7. @MobleyLab
  • 8. @MobleyLab at UC Irvine
  • 9. UC Irvine
  • 10. Entos.AI
  • 11. Relay Tx

Description

0.8.3 Major bugfix release

This release fixes a critical bug in van der Waals parameter assignment. For more details see #809.

For the complete release notes, please see our documentation

Bugfixes
  • PR #808: Fixes Issue #807, which tracks a major bug in the interconversion between a vdW sigma and rmin_half parameter.
New features
  • PR #794: Adds a decorator @requires_package that denotes a function requires an optional dependency.
  • PR #805: Adds a deprecation warning for the up-coming release of the openff-toolkit package and its import breaking changes.

For help getting the OpenFF Toolkit running, see our installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

Files

openforcefield/openforcefield-0.8.3.zip

Files (70.4 MB)

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Additional details

Related works

Is supplement to
https://github.com/openforcefield/openforcefield/tree/0.8.3 (URL)