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OpenMM-Torch 0.5
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@raimis raimis released this 13 Jan 10:42
· 36 commits to master since this release
v0.5
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Learn about vigilant mode.

This release adds the ability to output the computed atomic force directly (#52) without using the back-propagation of energy; and fixes a long-standing issue the CUDA context synchronization (#47, #49), which was causing crashes or incorrect results. All the users are advised to update.

What's Changed

  • Improved coordination of CUDA contexts with PyTorch by @peastman in #47
  • Update CI by @raimis in #53
  • Test if a PyTorch module receives corrects arguments by @raimis in #50
  • Models can directly output forces by @peastman in #52
  • Fix the synchronisation between the CUDA contexts by @raimis in #49

Full Changelog: v0.4...v0.5

Contributors

raimis and peastman
Assets 2
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