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0.23.1 - Multi-Experiment and Online Bug

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@Lnaden Lnaden released this 12 Jul 20:59
e6faa36
  • Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all files to write to the same place.
  • Fixed bug where increasing number of iterations did not continue experiment if online analysis was turned on and previously hit the max number of iterations
  • Fixed bug where online analysis and harmonic unbiasing caused MBAR to not form due to misformed initial_f_k
  • MultiExperimentAnalyzer now gracefully traps an error caught by one experiment without crashing others
    Fixed bug in MultiStateReporter when there were unsampled thermodynamic states as end-states but they referenced sampled thermodynamic states for their standard system