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Published June 12, 2023 | Version 0.23.0
Software Open

choderalab/openmmtools: 0.23.0

Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. Forschungszentrum Juelich / Italian Institute of Technology
  • 3. @MolSSI at Virginia Tech
  • 4. Onai
  • 5. Relay Therapeutics
  • 6. @choderalab & @OpenFreeEnergy
  • 7. @isomorphiclabs
  • 8. Chodera Lab // MSKCC
  • 9. Software for Chemistry & Materials
  • 10. QC Ware
  • 11. @vernalis
  • 12. Axle Research and Technologies
  • 13. Utrecht University

Description

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: https://github.com/choderalab/openmmtools/compare/0.22.1...0.23.0

Files

choderalab/openmmtools-0.23.0.zip

Files (12.3 MB)

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md5:38eb53460163c63a2e395f7fc6cc9e67
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Additional details

Related works

Is supplement to
https://github.com/choderalab/openmmtools/tree/0.23.0 (URL)