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0.18.3 - Storage enhancements and bugfixes

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@andrrizzi andrrizzi released this 21 Jul 18:43
0.18.3
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Bugfixes

  • Fixed a bug in multistateanalyzer.py where a function was imported from openmmtools.utils instead of openmmtools.multistate.utils (#430).
  • Fixed a few imprecisions in the documentation (#432).

Enhancements

  • Writing on disk is much faster when the checkpoint_interval of multi-state samplers is large. This was due to the dimension of the netcdf chunk size increasing with the checkpoint interval and surpassing the dimension of the netcdf chunk cache. The chunk size of the iteration dimension is now always set to 1 (#432).
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