v0.4.1

Project.toml

@@ -1,7 +1,7 @@
 name = "AutoBZCore"
 uuid = "66bd3e16-1600-45cf-8f55-0b550710682b"
 authors = ["lxvm <lorenzo@vanmunoz.com>"]
-version = "0.4.0-DEV"
+version = "0.4.1"
 
 [deps]
 AutoSymPTR = "78a0c066-08f1-49a8-82f0-b29cd485e1d3"
@@ -29,7 +29,7 @@ UnitfulExt = "Unitful"
 WannierIOExt = "WannierIO"
 
 [compat]
-Aqua = "0.7"
+Aqua = "0.8"
 AtomsBase = "0.3"
 AutoSymPTR = "0.4"
 ChunkSplitters = "2"
@@ -41,9 +41,14 @@ GeneralizedGaussianQuadrature = "0.1"
 HCubature = "1.4"
 IteratedIntegration = "0.5"
 LinearAlgebra = "1.9"
+OffsetArrays = "1"
+Polyhedra = "0.6,0.7"
 QuadGK = "2.6"
 StaticArrays = "1"
 SymmetryReduceBZ = "0.2"
+Test = "1.9"
+Unitful = "1"
+UnitfulAtomic = "1"
 WannierIO = "0.1,0.2"
 julia = "1.9"
 
@@ -59,7 +64,8 @@ StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 SymmetryReduceBZ = "49a35663-c880-4242-bebb-1ec8c0fa8046"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
+UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
 WannierIO = "cb1bc77f-5443-4951-af9f-05b616a3e422"
 
 [targets]
-test = ["Aqua", "Elliptic", "LinearAlgebra", "GeneralizedGaussianQuadrature", "Test", "StaticArrays", "OffsetArrays", "SymmetryReduceBZ", "Polyhedra"]
+test = ["Aqua", "Elliptic", "LinearAlgebra", "GeneralizedGaussianQuadrature", "Test", "StaticArrays", "OffsetArrays", "SymmetryReduceBZ", "Polyhedra", "AtomsBase", "Unitful", "UnitfulAtomic", "WannierIO"]

ext/UnitfulExt.jl

@@ -4,9 +4,9 @@ module UnitfulExt
     import AutoBZCore: canonical_reciprocal_basis, canonical_ptr_basis
 
     function canonical_reciprocal_basis(A::AbstractMatrix{<:Quantity})
-        return canonical_reciprocal_basis(ustrip(A)) / unit(eltype(A))
+        return canonical_reciprocal_basis(ustrip.(A)) / unit(eltype(A))
     end
     function canonical_ptr_basis(B::AbstractMatrix{<:Quantity})
-        return canonical_ptr_basis(ustrip(B))
+        return canonical_ptr_basis(ustrip.(B))
     end
 end

src/fourier.jl

@@ -175,9 +175,20 @@ function init_cacheval(f::FourierIntegralFunction, dom, p, ::HCubatureJL; kws...
     ws = get_fourierworkspace(f)
     return ws
 end
+function init_cacheval(f::CommonSolveFourierIntegralFunction, dom, p, ::HCubatureJL; kws...)
+    # TODO utilize hcubature_buffer
+    ws = get_fourierworkspace(f)
+    cache, integrand, = _init_commonsolvefourierfunction(f, dom, p; ws)
+    return (; ws, cache, integrand)
+end
 function hcubature_integrand(f::FourierIntegralFunction, p, a, b, ws)
     x -> f.f(x, ws(x), p)
 end
+function hcubature_integrand(f::CommonSolveFourierIntegralFunction, p, a, b, cacheval)
+    integrand = cacheval.integrand
+    ws = cacheval.ws
+    x -> integrand(x, ws(x), p)
+end
 
 function init_autosymptr_cache(f::FourierIntegralFunction, dom, p, bufsize; kws...)
     ws = get_fourierworkspace(f)

test/aqua.jl

@@ -1,4 +1,4 @@
 using Aqua
 using AutoBZCore
 
-Aqua.test_all(AutoBZCore, project_toml_formatting=false)
+Aqua.test_all(AutoBZCore)

test/atomsbaseext.jl

@@ -4,6 +4,7 @@ using UnitfulAtomic
 using AtomsBase
 using AutoBZCore
 using SymmetryReduceBZ
+using LinearAlgebra: det
 
 # do the example of getting the volume of the bz of silicon
 bounding_box = 10.26 / 2 * [[0, 0, 1], [1, 0, 1], [1, 1, 0]]u"bohr"
@@ -13,10 +14,10 @@ silicon = periodic_system([:Si =>  ones(3)/8,
 A = reinterpret(reshape,eltype(eltype(bounding_box)),AtomsBase.bounding_box(silicon))
 recip_vol = det(AutoBZCore.canonical_reciprocal_basis(A))
 fbz = load_bz(FBZ(), silicon)
-fprob = AutoBZCore.IntegralProblem((x,p) -> 1.0, fbz)
+fprob = AutoBZCore.AutoBZProblem((x,p) -> 1.0, fbz)
 ibz = load_bz(IBZ(), silicon)
-iprob = AutoBZCore.IntegralProblem((x,p) -> 1.0, ibz)
-for alg in (IAI(), PTR(), TAI())
-    @test recip_vol ≈ AutoBZCore.solve(fprob, alg).u
-    @test recip_vol ≈ AutoBZCore.solve(iprob, alg).u
+iprob = AutoBZCore.AutoBZProblem(TrivialRep(), IntegralFunction((x,p) -> 1.0), ibz)
+for alg in (IAI(), PTR())
+    @test recip_vol ≈ AutoBZCore.solve(fprob, alg).value
+    @test recip_vol ≈ AutoBZCore.solve(iprob, alg).value
 end

test/fourier.jl

@@ -33,7 +33,7 @@ using AutoBZCore: PuncturedInterval, HyperCube, segments, endpoints
         subprob = IntegralProblem(f, (a, b), ((a+b)/2, s((a+b)/2), 1.0))
         abstol = 1e-5
         prob = IntegralProblem(CommonSolveFourierIntegralFunction(subprob, QuadGKJL(), update!, postsolve, s), (a, b), p; abstol)
-        for alg in (QuadGKJL(), QuadratureFunction(), AuxQuadGKJL(), ContQuadGKJL(), MeroQuadGKJL())
+        for alg in (QuadGKJL(), HCubatureJL(), QuadratureFunction(), AuxQuadGKJL(), ContQuadGKJL(), MeroQuadGKJL())
             cache = init(prob, alg)
             for p in [3.0, 4.0]
                 ref = (b-a)*(t*p + (b-a)^2/2) + (b-a)^2/2*t*(b*sin(b/t*2pi) + t*cos(b/t*2pi) - (a*sin(a/t*2pi) + t*cos(a/t*2pi)))

test/runtests.jl

@@ -6,6 +6,7 @@ include("utils.jl")
 @testset "brillouin" include("brillouin.jl")
 @testset "fourier" include("fourier.jl")
 @testset "SymmetryReduceBZExt" include("test_ibz.jl")
-# @testset "AtomsBaseExt" include("atomsbaseext.jl")
-# @testset "WannierIOExt" include("wannierioext.jl")
+@testset "UnitfulExt" include("unitfulext.jl")
+@testset "AtomsBaseExt" include("atomsbaseext.jl")
+@testset "WannierIOExt" include("wannierioext.jl")
 @testset "DOS" include("dos.jl")

test/unitfulext.jl

@@ -0,0 +1,14 @@
+using Test
+using Unitful
+using AutoBZCore
+using AutoBZCore: canonical_reciprocal_basis, canonical_ptr_basis
+using LinearAlgebra: I
+using StaticArrays
+
+for A in [rand(3, 3) * u"m", rand(SMatrix{3,3,Float64,9})*u"m"]
+    B = canonical_reciprocal_basis(A)
+    @test B'A ≈ 2pi*I
+    pB = canonical_ptr_basis(B)
+    @test pB isa AutoBZCore.Basis
+    @test pB.B ≈ I
+end

test/wannierioext.jl

@@ -2,7 +2,16 @@ using Test
 using WannierIO
 using AutoBZCore
 using SymmetryReduceBZ
+using LinearAlgebra: det
 
 # TODO use artefacts to provide an input wout file
-fbz = load_bz(FBZ(), "svo.wout")
-ibz = load_bz(IBZ(), "svo.wout")
+path = joinpath(dirname(dirname(pathof(AutoBZCore))), "aps_example/svo.wout")
+fbz = load_bz(FBZ(), path)
+ibz = load_bz(IBZ(), path)
+@test det(fbz.B) ≈ det(ibz.B)
+fprob = AutoBZCore.AutoBZProblem((x,p) -> 1.0, fbz)
+iprob = AutoBZCore.AutoBZProblem(TrivialRep(), IntegralFunction((x,p) -> 1.0), ibz)
+for alg in (IAI(), PTR())
+    @test det(fbz.B) ≈ AutoBZCore.solve(fprob, alg).value
+    @test det(ibz.B) ≈ AutoBZCore.solve(iprob, alg).value
+end