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@ijpulidos ijpulidos released this 12 Jun 19:01
· 23 commits to main since this release
0.23.0
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0.23.0 - latest numba support and real time stats enhancements

Please note that there is an API breaking change. To ensure consistency of the data when appending real time stats make sure that you make the online_analysis_interval of your MultiStateSampler object match the checkpoint_interval of your MultiStateReporter. It will error if this is not the case.

Enhancements

  • Running with NVIDIA GPUs in Exclusive Process mode now raises a warning (issue #697, PR #699)

Bugfixes

  • Fix metadata for netcdf files, specifying openmmtools for the program metadata (issue #694, PR #704).
  • Real time statistics YAML file gets appended instead of overwritten when extending or resumimng simulations (issue #691, PR #692).
  • Error when resuming simulations with numba 0.57 fixed by avoiding using numpy.MaskedArray when deserializing .nc files (issue #700, PR #701)

Full Changelog: 0.22.1...0.23.0

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