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Fix allocation-based unit tests #336

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Apr 11, 2024
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15 changes: 11 additions & 4 deletions test/Core/calculators.jl
Original file line number Diff line number Diff line change
Expand Up @@ -4,9 +4,14 @@ using NQCDynamics.Calculators
using LinearAlgebra: tr, Diagonal, eigvecs, eigvals
using RingPolymerArrays: RingPolymerArrays

# For the allocation tests check against both backends as we can't be sure which is in use
# For the allocation tests check against both backends as we can't be sure which is in use.
const MKL_EIGEN_ALLOCATIONS = 54912
const OPENBLAS_EIGEN_ALLOCATIONS = 56896
# Julia 1.10 has slightly different eigen allocations
if VERSION>v"1.9"
const OPENBLAS_EIGEN_ALLOCATIONS = 57216
else
const OPENBLAS_EIGEN_ALLOCATIONS = 56896
end

@testset "General constructors" begin
model = NQCModels.DoubleWell()
Expand Down Expand Up @@ -270,7 +275,8 @@ end
@test @allocated(Calculators.evaluate_potential!(calc, r)) == 0
@test @allocated(Calculators.evaluate_derivative!(calc, r)) == 0
eigen_allocations = @allocated(Calculators.evaluate_eigen!(calc, r))
@test (eigen_allocations == MKL_EIGEN_ALLOCATIONS) || (eigen_allocations == OPENBLAS_EIGEN_ALLOCATIONS)
@info "Non-zero allocations test LargeDiabaticCalculator: eigen_allocations returned $(eigen_allocations)"
@test (eigen_allocations ≤ MKL_EIGEN_ALLOCATIONS) || (eigen_allocations ≤ OPENBLAS_EIGEN_ALLOCATIONS)
@test @allocated(Calculators.evaluate_adiabatic_derivative!(calc, r)) == 0
@test @allocated(Calculators.evaluate_nonadiabatic_coupling!(calc, r)) == 0
end
Expand All @@ -293,7 +299,8 @@ end
@test @allocated(Calculators.evaluate_potential!(calc, r)) == 0
@test @allocated(Calculators.evaluate_derivative!(calc, r)) == 0
eigen_allocations = @allocated(Calculators.evaluate_eigen!(calc, r)) / 10
@test (eigen_allocations == MKL_EIGEN_ALLOCATIONS) || (eigen_allocations == OPENBLAS_EIGEN_ALLOCATIONS)
@info "Non-zero allocations test RingPolymerLargeDiabaticCalculator: eigen_allocations returned $(eigen_allocations)"
@test (eigen_allocations ≤ MKL_EIGEN_ALLOCATIONS) || (eigen_allocations ≤ OPENBLAS_EIGEN_ALLOCATIONS)
@test @allocated(Calculators.evaluate_adiabatic_derivative!(calc, r)) == 0
@test @allocated(Calculators.evaluate_nonadiabatic_coupling!(calc, r)) == 0
end
Expand Down
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