Accurate Neural Network Potential on PyTorch
torch-nightly
to torch
, we update it respectively (#295, #294)data
API that has much less memory usage and much better performance (#284, #299)git-lfs
(#289)torch.bool
datatype. (#278)
Warning: Boolean tensor is a breaking change introduced in PyTorch, TorchANI has to be updated to run on the latest PyTorch, otherwise it will produce wrong results.
torchani.data
when ignite
is not installed. (#256)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)vibrational_analysis
(#228)torch.unique_consecutive
to replace the temporary unique in most recent nightly PyTorch (#209)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.