New version: 0.13.4 (#309)

* Update compatibilities
* Calculator test: Check both backends for eigen allocations
* Fix broken mdef_baoab test

Project.toml

@@ -1,7 +1,7 @@
 name = "NQCDynamics"
 uuid = "36248dfb-79eb-4f4d-ab9c-e29ea5f33e14"
 authors = ["James <james.gardner1421@gmail.com>"]
-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"]

test/Core/calculators.jl

@@ -4,6 +4,10 @@ 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
+const MKL_EIGEN_ALLOCATIONS = 54912
+const OPENBLAS_EIGEN_ALLOCATIONS = 56896
+
 @testset "General constructors" begin
     model = NQCModels.DoubleWell()
     @test Calculators.Calculator(model, 1, Float64) isa Calculators.DiabaticCalculator
@@ -265,7 +269,8 @@ 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
+    eigen_allocations = @allocated(Calculators.evaluate_eigen!(calc, r))
+    @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
@@ -287,7 +292,8 @@ 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
+    eigen_allocations = @allocated(Calculators.evaluate_eigen!(calc, r)) / 10
+    @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

test/Dynamics/mdef_baoab.jl

@@ -17,8 +17,7 @@ g(u,p,t) = diagm(ones(length(u)))
 
 p = Simulation(Atoms([:H,:H]), NQCModels.Free(2); temperature=100)
 
-ff_harmonic = DynamicalSDEFunction(f1_harmonic,f2_harmonic,g)
-prob1 = DynamicalSDEProblem(ff_harmonic,g,v0,u0,(0.0,0.5),p)
+prob1 = DynamicalSDEProblem(f1_harmonic, f2_harmonic ,g,v0,u0,(0.0,0.5),p)
 
 sol1 = solve(prob1,DynamicsMethods.IntegrationAlgorithms.MDEF_BAOAB();dt=1/10,save_noise=true)