WIP: Rewrite 1p Basis - Githubissues

ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems

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WIP: Rewrite 1p Basis #120

Closed cortner closed 2 years ago

cortner commented 2 years ago

This will provide a slightly less generic implementation of the 1p basis, but in return we will significantly reduce the amount of pointless wrapper code which should make ACE.jl more maintainable. In addition we will gain flexibility in other ways since this will be a step towards a "more differentiable" ACE.jl that will allow us to differentiate w.r.t. any parameter anywhere in the model.

This is a big step towards #116
it will also get us closer to #113

cortner commented 2 years ago

What's left to do:

incorporate the distance transform into the value extraction
improved rrules
put the basis components into a named tuple instead of tuple to prepare for the nested parameters
revive the linear transformation of the basis

maybe all of these could be separate PRs.

cortner commented 2 years ago

I'm going to keep things separate, merge this and start another PR.