- Experimental support for weight decay (223) - Add example of training ANI models by manually writing training loops that has the same configuration as NeuroChem (224) - Use `torch.utils.tensorboard` to replace tensorboardX (224) - `h5py` and `pytorch-ignite-nightly` are removed from dependencies, so that inference-only application do not need to install them (224) - `MAE` vs `MaxAE` are clarified in NeuroChem trainer (225) - Support mode computation in `vibrational_analysis`(228)
0.6
- Fix bug of analytical stress of PBC (221) - Add support for analytical hessian and vibrational analysis (222)
0.5
- Fix a bug on PBC (214) - Add support for analytical stress (218)
0.4.2
- Fix ase interface on GPU (212)
0.4.1
- Further performance improvements (202, 204, 205, 206,207) - Use a stable API `torch.unique_consecutive` to replace the temporary unique in most recent nightly PyTorch (209)
0.4
- Rewrite AEVComputer to improve performance and reduce memory usage (197)
Note that this release use a very new PyTorch operator `torch.repeat_interleave` and a very new temporary API `torch._unique_dim2_temporary_will_remove_soon`. Please make sure you update your nightly PyTorch before updating TorchANI. New version of TorchANI will be released when `torch._unique_dim2_temporary_will_remove_soon` is removed to make sure TorchANI always work with latest nightly PyTorch.