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ACEsuit / Polynomials4ML.jl

Polynomials for ML: fast evaluation, batching, differentiation
MIT License
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Array Sizes assert bug in-place Ylm evaluation #17

Closed cortner closed 1 year ago

cortner commented 1 year ago

script to reproduce: 

using Polynomials4ML
bYlm = CYlmBasis(5)
X1 = randn(SVector{3, Float64}, 100)
Y1 = evaluate(bYlm, X1)
X2 = X1[1:10]
Y2 = evaluate(bYlm, X2)

This produces

ERROR: AssertionError: size(Y, 1) >= nS
Stacktrace:
 [1] cYlm!(Y::Matrix{ComplexF64}, L::Int64, S::Vector{Polynomials4ML.SphericalCoords{Float64}}, P::ObjectPools.CachedArray{Float64, 2}, basis::CYlmBasis{Float64})
   @ Polynomials4ML ~/gits/Polynomials4ML.jl/src/sphericalharmonics/cylm.jl:260
 [2] evaluate!(Y::Matrix{ComplexF64}, basis::CYlmBasis{Float64}, X::Vector{SVector{3, Float64}})
   @ Polynomials4ML ~/gits/Polynomials4ML.jl/src/sphericalharmonics/cylm.jl:122
 [3] evaluate(basis::CYlmBasis{Float64}, X::Vector{SVector{3, Float64}})
   @ Polynomials4ML ~/gits/Polynomials4ML.jl/src/sphericalharmonics/cylm.jl:112
 [4] top-level scope
   @ ~/gits/Polynomials4ML.jl/bugs/bug_Ylm.jl:8