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@IAlibay IAlibay released this 25 Sep 22:59
· 4 commits to main since this release
v1.1.0
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This is a minor release of OpenFE which brings a few fixes and one new feature.

Supported Python versions: 3.10+
Supported OpenMM versions: 8.0, 8.1.1 and 8.1.2
Supported OpenFF toolkit versions: >=0.16 (0.16.x is recommended)

New Features

  • Protocols now allow for solvation with dodecahedral and octahedral boxes. By default the box solvation type remains cubic. #673

API changes

  • The RelativeHybridTopologyProtocol no longer stores all the structural analysis data in its results object. Instead the data is written to an NPZ format file and the file handle is provided under the structural_analysis results key.
  • The PersesAtomMapper now accepts inputs using openff units rather than openmm units.

Other Fixes and Updates

  • Added install instructions for conda-lock by @mikemhenry in #867
  • Fixed 2D RMSD plotting for < 5 states and cases where states - 1 is not divisible by 4 #896
  • Added missing authors to Zenodo CFF file.
  • Added duecredit entries for PyMBAR #753
  • The minimum Python version was increase to to 3.10 in #922

New Contributors

Full Changelog: v1.0.1...v1.1.0

Contributors

mikemhenry and jthorton
Assets 8
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