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OpenMM-Torch 0.1

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@peastman peastman released this 15 Jan 18:17
· 57 commits to master since this release
a3dca1d

This is the first official release. The code is fully functional and suitable for production use, but the API might change in the future.

What's Changed

  • Can run PyTorch calculations on GPU by @peastman in #1
  • Removed some obsolete code from build scripts by @peastman in #3
  • Added functions for casting by @peastman in #6
  • Renamed class and namespace by @peastman in #7
  • Created Python test by @peastman in #8
  • Fix a race condition by explicitly coping Torch forces by @raimis in #16
  • [BUGFIX] Synchronize CUDA context before force copying by @yaoyic in #17
  • README describes how to identify OpenMM directory by @peastman in #19

New Contributors

Full Changelog: https://github.com/openmm/openmm-torch/commits/v0.1