new method: get_forces(self, ....)

[Alireza Khorshidi]

What is the structure of fingerprint object here?

https://bitbucket.org/andrewpeterson/amp/src/53f71ad4d40a3c293656a8b9f8225090bf78d25f/model/init.py?at=master&fileviewer=file-view-default#init.py-14

I am going to make a similar method get_forces(). What should be the inputs to this? I need der_fingerprints, neighborlists, and atomic positions.

How should I structure these objects? Do I have to pass all of them to get_forces method?

[andrew_peterson]

Depends on if we are in image-centered or atom-centered mode.

Image-centered: a single feature vector, that is a list of numbers Atom-centered: a list of feature vectors, one per element, in the format ( ('Cu', [#, #, #, ...], ('Cu', [#, #, #, ...]), ('Pt', [#, #, #, ...]), ...)

Good question on how to structure for forces... I think I saw a force commit though so maybe you figured something out?

By the way, we should try to make an API or specification for everything we do like this. What is a good way to document or enforce that?