NQCDynamics.jl
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🧪 Calls to `nullspace` in `QuantisedDiatomic` give LAPACK errors
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ArgumentError: invalid argument #4 to LAPACK call
Stacktrace:
[1] chklapackerror
@ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/lapack.jl:38 [inlined]
[2] gesdd!(job::Char, A::Matrix{Float64})
@ LinearAlgebra.LAPACK /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/lapack.jl:1714
[3] _svd!
@ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:125 [inlined]
[4] svd!(A::Matrix{Float64}; full::Bool, alg::LinearAlgebra.DivideAndConquer)
@ LinearAlgebra /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:105
[5] svd!
@ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:100 [inlined]
[6] svd(A::Matrix{Float64}; full::Bool, alg::LinearAlgebra.DivideAndConquer)
@ LinearAlgebra /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:179
[7] svd
@ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:178 [inlined]
[8] nullspace(A::Matrix{Float64}; atol::Float64, rtol::Float64)
@ LinearAlgebra /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/dense.jl:1618
[9] nullspace
@ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/dense.jl:1615 [inlined]
[10] NQCDynamics.InitialConditions.QuantisedDiatomic.EvaluationEnvironment(molecule_indices::Vector{Int64}, system_size::Tuple{Int64, Int64}, other_atoms::Matrix{Float64}, height::Float64, surface_normal::Vector{Float64})
Possibly a Julia v1.11 thing, still need to triage.