Documentation on Preparing Data

[cortner]

If I see it correctly we have no documentation on how to prepare training data. What can we realistically do within ACE1pack? At a minimum I think there needs to be information about the file format(s) we accept and instructions how to convert.

Maybe a Python script that generates some stupid training data - just random rattles of a few random structures - then stores it as xyz which is then ready for ACE1pack fitting?

related to #87

CC @tjjarvinen

[cortner]

@gelzinyte --- I think you said you'd take on that part in the paper. Do you feel you could write something for the docs as well? If not can you redirect the request please?

[gelzinyte]

Yes, can add a section to the docs as well.