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0.21.4

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@mikemhenry mikemhenry released this 08 Jun 18:31
· 71 commits to main since this release
47f59f7

Bugfixes

  • Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used was fixed (#577).
  • Bug in estimated performance in realtime yaml file fixed by iterating through all MCMC moves (#578)
  • Potential bug fixed by explicitly updating and broadcasting thermodynamic states in replicas, when used in an MPI (distributed) context.
    Issue #579 (#587).
  • Bug in handling unsampled states in realtime/offline analysis fixed by using MultiStateSampler._unsampled_states to build the mbar estimate array.
    Issue #592 (#593)

Enhancements

  • DHFR test system does not require parmed as dependency, since OpenMM can now handle prmtop/inpcrd files.
    Issue #539 (#588).
  • MultiStateSamplerAnalyzer now allows to manually specify n_equilibrium_iterations and statistical_inefficiency parameters. (#586).