Lester Hedges

No problem, I assumed that it might be something subtle depending on the container. This just tripped me up since I had been using `try / except` to handle invalid...

Sorry for the delay with this, have been trying to think of a cleaner solution. Two options that I can think of: 1) Allow the user to pass an ID...

Thanks, I'll take a look next week. The main issue is that the selections can now refer to atoms in multiple molecules, so the old logic for matching atoms from...

The easiest thing I can think of would be to use an input to define the name of the output.

I think we'd just need a way to make it easier to parameterise with custom force fields. We couldn't support this easily as is since it's just a GitHub repo...

Yeah, it seems self contained. My issue is that it's not versioned so I'm not going to write an API on the basis of something that we can't constrain and...

Just to say that the [code](https://github.com/paulrobustelli/Force-Fields) has no license, so there's no way that we could vendor it, or easily include as a dependency. I'm sure this isn't an issue...

No, it doesn't seem to be possible, unless I'm misunderstanding things. The hook signature needs to be: ```python def hook_wrapper(): def hook( module, input: Tuple[Tuple[Tensor, Tensor], Optional[Tensor], Optional[Tensor]], output: torchani.aev.SpeciesAEV,...

There's the possibility of using `with_kwargs=True` when registering the forward hook. When just using PyTorch, everything is okay: ```python import torch import torchani def hook(module, args, kwargs, output): print(module) print(len(args))...

No problem. I'll provide a patch for our users since it's just a modification to a single file. Do you want me to raise a PR with a fix and...