The upcoming TorchANI release will incorporate my fixes that allow the forward method to work with hooks. In addition, the signature of forward has changed and it no longer returns a redundant species, i.e. only the actual AEVs. We will need to update our hook signature to account for this. One wrinkle is that we optionally enable support for NNOps, which will presumably need to be updated for the new TorchANI API.
I'm not sure when this will make it into a TorchANI release via conda-forge, but I'll keep an eye on things.
The upcoming
TorchANIrelease will incorporate my fixes that allow theforwardmethod to work with hooks. In addition, the signature offorwardhas changed and it no longer returns a redundantspecies, i.e. only the actual AEVs. We will need to update our hook signature to account for this. One wrinkle is that we optionally enable support forNNOps, which will presumably need to be updated for the newTorchANIAPI.I'm not sure when this will make it into a
TorchANIrelease viaconda-forge, but I'll keep an eye on things.