NNPOps 0.0
The first official release! It provides a minimal functionality to accelerate the ANI models from TorchANI.
What's Changed
- CUDA implementation of ANISymmetryFunctions by @peastman in #4
- Optimizations to CudaANISymmetryFunctions by @peastman in #7
- Further optimizations to CudaANISymmetryFunctions by @peastman in #8
- Fix a memory leak in CudaANISymmetryFunctions by @raimis in #9
- Added README files and benchmark code by @peastman in #12
- PyTorch wrapper by @raimis in #5
- mdtraj xyz unit by @yueyericardo in #17
- CFConv layer for SchNet by @peastman in #18
- Added option to use tanh activation by @peastman in #23
- A better PyTorch wrapper by @raimis in #19
- Reorganize repo by @raimis in #33
- Batched NNs for TorchANI by @raimis in #13
- CI for NNPOps by @raimis in #34
New Contributors
Contributors
raimis, peastman, and yueyericardo