From 02e9421306899d01f9feae7c0e244001ef20ede7 Mon Sep 17 00:00:00 2001 From: James Gardner Date: Mon, 6 Nov 2023 11:08:40 +0000 Subject: [PATCH] New version: 0.13.4 --- Project.toml | 15 ++++++++------- test/Core/calculators.jl | 8 ++++++-- 2 files changed, 14 insertions(+), 9 deletions(-) diff --git a/Project.toml b/Project.toml index 0ca86e1f6..dca911953 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NQCDynamics" uuid = "36248dfb-79eb-4f4d-ab9c-e29ea5f33e14" authors = ["James "] -version = "0.13.3" +version = "0.13.4" [deps] AdvancedHMC = "0bf59076-c3b1-5ca4-86bd-e02cd72cde3d" @@ -45,16 +45,16 @@ Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a" [compat] -AdvancedHMC = "0.5" -AdvancedMH = "0.6, 0.7" -ComponentArrays = "0.11, 0.12, 0.13, 0.14" +AdvancedHMC = "0.5, 0.6" +AdvancedMH = "0.6, 0.7, 0.8" +ComponentArrays = "0.11, 0.12, 0.13, 0.14, 0.15" DEDataArrays = "0.2" Dictionaries = "0.3" DiffEqBase = "6" Distributions = "0.25" FastBroadcast = "0.1, 0.2" FastLapackInterface = "1, 2" -HDF5 = "0.15, 0.16" +HDF5 = "0.15, 0.16, 0.17" Interpolations = "0.13, 0.14" MuladdMacro = "0.2" NQCBase = "0.2" @@ -72,7 +72,7 @@ Reexport = "1" RingPolymerArrays = "0.1" Roots = "1, 2" Rotations = "1" -SciMLBase = "1" +SciMLBase = "1, 2" StaticArrays = "1" StatsBase = "0.33, 0.34" StochasticDiffEq = "6" @@ -92,6 +92,7 @@ DiffEqNoiseProcess = "77a26b50-5914-5dd7-bc55-306e6241c503" FiniteDiff = "6a86dc24-6348-571c-b903-95158fe2bd41" JuLIP = "945c410c-986d-556a-acb1-167a618e0462" Logging = "56ddb016-857b-54e1-b83d-db4d58db5568" +MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2" Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80" PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0" SafeTestsets = "1bc83da4-3b8d-516f-aca4-4fe02f6d838f" @@ -100,4 +101,4 @@ Symbolics = "0c5d862f-8b57-4792-8d23-62f2024744c7" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" [targets] -test = ["Test", "SafeTestsets", "CSV", "DataFrames", "DiffEqNoiseProcess", "FiniteDiff", "DiffEqDevTools", "Logging", "PyCall", "JuLIP", "Symbolics", "Statistics", "Plots"] +test = ["Test", "SafeTestsets", "CSV", "DataFrames", "DiffEqNoiseProcess", "FiniteDiff", "DiffEqDevTools", "Logging", "MKL", "PyCall", "JuLIP", "Symbolics", "Statistics", "Plots"] diff --git a/test/Core/calculators.jl b/test/Core/calculators.jl index badc2436b..a91a87835 100644 --- a/test/Core/calculators.jl +++ b/test/Core/calculators.jl @@ -3,6 +3,10 @@ using NQCDynamics using NQCDynamics.Calculators using LinearAlgebra: tr, Diagonal, eigvecs, eigvals using RingPolymerArrays: RingPolymerArrays +using MKL # A dependency added MKL so all our tests run with MKL anyway +# For the allocation tests it's important the BLAS/LAPACK backend doesn't change + +const MKL_EIGEN_ALLOCATIONS = 54912 @testset "General constructors" begin model = NQCModels.DoubleWell() @@ -265,7 +269,7 @@ end @test @allocated(Calculators.evaluate_potential!(calc, r)) == 0 @test @allocated(Calculators.evaluate_derivative!(calc, r)) == 0 - @test @allocated(Calculators.evaluate_eigen!(calc, r)) == 56896 # nonzero due to eigenroutines + @test @allocated(Calculators.evaluate_eigen!(calc, r)) == MKL_EIGEN_ALLOCATIONS # nonzero due to eigenroutines @test @allocated(Calculators.evaluate_adiabatic_derivative!(calc, r)) == 0 @test @allocated(Calculators.evaluate_nonadiabatic_coupling!(calc, r)) == 0 end @@ -287,7 +291,7 @@ end @test @allocated(Calculators.evaluate_potential!(calc, r)) == 0 @test @allocated(Calculators.evaluate_derivative!(calc, r)) == 0 - @test @allocated(Calculators.evaluate_eigen!(calc, r)) == 568960 # nonzero due to eigenroutines + @test @allocated(Calculators.evaluate_eigen!(calc, r)) == 10*MKL_EIGEN_ALLOCATIONS # nonzero due to eigenroutines @test @allocated(Calculators.evaluate_adiabatic_derivative!(calc, r)) == 0 @test @allocated(Calculators.evaluate_nonadiabatic_coupling!(calc, r)) == 0 end