Andrew S. Rosen

I'd go with the former. The only time we should create a custom calculator is if the original calculator does not have all the features we need, which is rare...

@jackpm14: I'm a bit undecided. It [seems](https://github.com/usnistgov/alignn/blob/main/alignn%2Fff%2Fff.py#L73) there are several distinct ALIGN-FF models but I think if a user requested ALIGN-FF as the method they should get whatever is the...

@wjcunningham7, @cjao: Thank you both for the very insightful replies! > Because increment lives in an external module instead of __main__, Cloudpickle will serialize it by reference, not by value....

> Hi @Andrew-S-Rosen, it looks like we currently support torch up to 2.2.1. DGL's next release should include out of the box support for later torch versions. Good to know,...

> We unfortunately can not do that. Then you wouldn't be able to build from source with torch 2.2.2. I for example work with torch==2.3.0a0+ebedce2. If we added that line,...

Definitely agree about that!

Feel free to give it a go! PRs are always welcome.

Thanks, @rwexler! That's correct.

Thank you for the translation. However, I do not understand your question.

@JoelleNdiriraMusangie: Parsl, which you have chosen as your workflow engine, is not compatible with Windows. You have to use WSL (Ubuntu) instead.