Skip to content

NNPOps 0.2
Compare
Choose a tag to compare
@raimis raimis released this 03 Feb 16:58
· 26 commits to master since this release
v0.2
b145a26
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 brings a full support of TorchANI via NNPOps.OptimizeTorchANI. Additionally, the PyTorch wrappers for the continuous-filter convolution (CFConv) operations have been implemented, which will be used to accelerate TorchMD-Net.

What's Changed

  • Optimization to SchNet by @peastman in #42
  • Fix the execution of ANISymmetryFunctions on a non-default CUDA stream by @raimis in #37
  • Move the TorchANI imports from the top level by @raimis in #45
  • Optimize EnergyShifter of TorchANI by @raimis in #38
  • Optimize SpeciesConverter of TorchANI by @raimis in #39
  • Optimize TorchANI by @raimis in #41
  • Enable CPU-only builds by @raimis in #48
  • Improve the wrapper of ANISymmetryFunctions by @raimis in #47
  • PyTorch wrapper for SchNet operations by @raimis in #40
  • Refactor the CUDA error check by @raimis in #49

Full Changelog: v0.1...v0.2

Contributors

raimis and peastman
Assets 2
Loading