Cutoff function can move to utilities or somewhere

Issue #32 resolved
Alireza Khorshidi created an issue

Cutoff function is also defined inside each fingerprint script, which makes it necessary to have the same copies inside all descriptors.

It can be moved to somewhere to be generally used.

Comments (3)

  1. andrew_peterson repo owner

    That's a good idea. I think we should have it in desciptor/__init__.py or descriptor/cutoffs.py. We can have multiple types, and this will also make it easy for the user to try out their own ideas, like when you did with polynomials. I'd envision behavior like the following:

    descriptor = Gaussian(cutoff=Cosine(6.5))  # Behler form
    descriptor = Gaussian(cutoff=Polynomial(4, 6.5))  # Khorshidi form
    descriptor = Gaussian(cutoff=6.5)  # Uses the default
    

    The default (last line) above could be either choice, and we can decide for each descriptor what makes sense as the default.

  2. Log in to comment