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Update hyper-parameters to a more extensible schema #328
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Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping |
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…hema There are two main ingredients to a spherical expansion: - the density being expanded - the basis on which to make the expansion Additionally, real space/short range (i.e. SOAP) density expansion requires the definition of local environments with a cutoff radius and smoothing functions. This commit refactor the hyper-parameters of spherical expansion and related calculators to reflect this structure and make is easier to add new variations in the density and basis ingredients.
…t the time This prepares for basis defintion where some angular channels are missing
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I haven't properly reviewed the code, but I've beta-tested the functionality and to me the new structure of the hypers makes sense, and the error message for converting from old hypers is very helpful. :)
There are two main ingredients to a spherical expansion:
Additionally, real space/short range (i.e. SOAP) density expansion requires the definition of local environments with a cutoff radius and smoothing functions.
This PR refactor the hyper-parameters of spherical expansion and related calculators to reflect this structure and make is easier to add new variations in the density and basis ingredients.
TBD: