- marked as proposal
Cutoff function can move to utilities or somewhere
Issue #32
resolved
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)
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reporter -
repo owner That's a good idea. I think we should have it in
desciptor/__init__.py
ordescriptor/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.
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reporter - changed status to resolved
Implemented in the commit e0f93ff.
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