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0.18.1 - Bugfix release

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@jchodera jchodera released this 13 Apr 03:47
0.18.1
cb272b8
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Learn about vigilant mode.

This is a minor bugfix release.

New features

  • Improvements for HostGuest* classes
    • add oemols, host_oemol, and guest_oemol properties to retrieve OpenEye Toolkit OEMol objects (requires toolkit license and installation)
    • these classes can now accept overriding kwargs

Bugfixes

  • openmmtools.multistate experimental API warning is only issued when openmmtools.multistate is imported
  • AlchemicalNonequilibriumLangevinIntegrator.reset() now correctly resets the nonequilibrium work
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