Folder Names

[Alireza Khorshidi]

Should folder names be "fingerprints" and "regression", or "fingerprint" and "regression"? What do you think?

[andrew_peterson]

I would go singular. Keep it simple.

[Alireza Khorshidi]

Thanks! Also, currently class NeuralNetwork is inside __init__.py, such that the user imports it as

from amp.regression import NeuralNetwork

It could be also a separate neuralnetwork.py script, and could be imported as

from amp.regression.neuralnetwork import NeuralNetwork

The former way has the advantage to be simpler to import, but the disadvantage that the user-defined regression class should be inside __init__.py and the script will not remain pristine. Any preference between these two methods?

[andrew_peterson]

A good compromise is to structure folders like the second option; e.g., the class NeuralNetwork lives in amp/regression/neuralnetwork.py, but there would also be a file called amp/regression/init.py with lines in it like

from neuralnetwork import NeuralNetwork

so that the user could still use the simpler import

from amp.regression import NeuralNetwork

This is how from ase import Atoms works.

[Alireza Khorshidi]

Sounds great! Thanks!

[Alireza Khorshidi]

fingerprint should go to descriptor, and AMP should be Amp.

[Alireza Khorshidi]

Already done!