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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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WIP: old bug in basis filter emerging #62

Closed cortner closed 2 years ago

cortner commented 2 years ago

Cf. https://github.com/ACEsuit/ACEatoms.jl/issues/12

CC @zhanglw0521 @MatthiasSachs

I've only fixed the filter for the Invariant property for now. Please take a look at the others.

cortner commented 2 years ago

this is correct as is. The point is that all 1p basis functions must be part of the spec of the PI basis. But I appreciate this is confusing and needs to be looked at very carefully, maybe redesigned. Maybe worth opening an issue.

zhanglw0521 commented 2 years ago

Seems that we also need to add something like filter(::Invariant(), ::O3O3, ::Array)? Or do we even want to generate the EuclideanVector/SphericalVector/SphericalMatrix ideas to O3O3 someday in the future?

cortner commented 2 years ago

I don't know - not until we need it I think. So only O3O3 is missing?

zhanglw0521 commented 2 years ago

yup - at least all tests passed except for an O3O3 one.

cortner commented 2 years ago

looks ok now - merged and tagged as v0.12.16

cortner commented 2 years ago

thank you both