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@whitead whitead released this 20 Jul 14:35
· 141 commits to master since this release
v1.0
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Learn about vigilant mode.

JOSS Review

Hoomd-TF has been published as a peer-reviewed article in the
Journal of Open Source Software (JOSS)

New Features

  • Added pre-built molecular features
  • Added MDAnalysis style selection for defining mapping operators

Enhancements

  • Docs can now be built without HTF install
  • mol batching performance is much better
  • Simplified variable saving
  • More example notebooks and reduced file sizes of example trajectories
  • Supports dynamic boxes
  • Better EDS bias naming
  • Prevents accidentally computing forces from positions, instead of nlist
  • Added guards against compiler mismatch
  • Added sanity tests to prevent unsupported CPU/GPU modes
  • Added benchmarking script
  • Added check for nlist overflows on GPU
  • Added check for mismatch on saving variables/tensors
  • Fixed all compiler warnings
  • Added Dockerfile for containerized use

Bug Fixes

  • Empty tensorboard summaries no longer crash
  • Prevented import issues with name clashes between packages and classes
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