Skip to content

OpenMM-Torch 0.5
Compare
Choose a tag to compare
@raimis raimis released this 13 Jan 10:42
· 40 commits to master since this release
v0.5
e2a9302
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
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
Loading