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epolackepolack
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crude regression tests
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‎benchmark/Project.toml

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[deps]
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AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
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BenchmarkCI = "20533458-34a3-403d-a444-e18f38190b5b"
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BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
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DFTK = "acf6eb54-70d9-11e9-0013-234b7a5f5337"
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ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
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PkgBenchmark = "32113eaa-f34f-5b0d-bd6c-c81e245fc73d"
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TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a"
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Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
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UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"

‎benchmark/benchmarks.jl

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const SUITE = BenchmarkGroup()
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SUITE["minimal"] = BenchmarkGroup()
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SUITE["minimal"] = @benchmarkable @run_package_tests filter=ti->(:minimal ∈ ti.tags)
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@run_package_tests filter=ti->(:regression ∈ ti.tags)

‎benchmark/regression/testcases.jl

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@testsetup module Regression
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using DFTK
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using Unitful
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using UnitfulAtomic
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using AtomsBase
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using ..TestCases: magnesium
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high_symmetry = let
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a = 4.474
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lattice = [[0, a, a], [a, 0, a], [a, a, 0]]u"bohr"
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x = 6.711
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y = 2.237
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atoms = [
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Atom(:Cu, [0, 0, 0]u"bohr", magnetic_moment=0),
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Atom(:O, [x, y, x]u"bohr", magnetic_moment=0),
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Atom(:O, [x, y, y]u"bohr", magnetic_moment=0),
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]
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system = periodic_system(atoms, lattice)
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merge(DFTK.parse_system(system), (; temperature=0.03, Ecut=10, kgrid=[4,4,4],
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n_electrons=45))
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end
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high_kpoints = merge(magnesium, (; kgrid=[13,13,13], Ecut=10))
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high_Ecut = merge(magnesium, (; kgrid=[4,4,4], Ecut=60))
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testcases = (; high_symmetry, high_kpoints, high_Ecut)
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end
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@testitem "Hamiltonian application" tags=[:regression] setup=[TestCases, Regression] begin
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using DFTK
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using LinearAlgebra
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using BenchmarkTools
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using .Main: SUITE
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for testcase in Regression.testcases
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model = Model(testcase.lattice, testcase.atoms, testcase.positions;
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testcase.temperature, terms=[Kinetic()])
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basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
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n_electrons = testcase.n_electrons
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n_bands = div(n_electrons, 2, RoundUp)
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ψ = [Matrix(qr(randn(ComplexF64, length(G_vectors(basis, kpt)), n_bands)).Q)
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for kpt in basis.kpoints]
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filled_occ = DFTK.filled_occupation(model)
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occupation = [filled_occ * rand(n_bands) for _ = 1:length(basis.kpoints)]
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occ_scaling = n_electrons / sum(sum(occupation))
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occupation = [occ * occ_scaling for occ in occupation]
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(; ham) = energy_hamiltonian(basis, ψ, occupation)
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SUITE["ham"] = BenchmarkGroup()
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SUITE["ham"] = @benchmarkable for ik = 1:length($(basis.kpoints))
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$(ham.blocks)[ik]*$ψ[ik]
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end
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end
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end
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@testitem "Single SCF step" tags=[:regression] setup=[TestCases, Regression] begin
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using DFTK
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using BenchmarkTools
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using .Main: SUITE
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for testcase in Regression.testcases
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model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
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testcase.temperature)
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basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
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SUITE["scf"] = BenchmarkGroup()
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SUITE["scf"] = @benchmarkable self_consistent_field($basis; tol=1e5)
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end
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end
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@testitem "Density + symmetrization" tags=[:regression] setup=[TestCases, Regression] begin
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using DFTK
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using BenchmarkTools
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using .Main: SUITE
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for testcase in Regression.testcases
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model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
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testcase.temperature)
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basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
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scfres = self_consistent_field(basis; tol=10)
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ψ, occupation = DFTK.select_occupied_orbitals(basis, scfres.ψ, scfres.occupation;
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threshold=1e-6)
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SUITE["density", "ρ", "sym"] = BenchmarkGroup()
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SUITE["density", "ρ"] = @benchmarkable compute_density($basis, $ψ, $occupation)
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SUITE["density", "sym"] = @benchmarkable DFTK.symmetrize_ρ($basis, $(scfres.ρ))
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end
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end
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@testitem "Basis construction" tags=[:regression] setup=[TestCases, Regression] begin
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using DFTK
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using BenchmarkTools
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using .Main: SUITE
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for testcase in Regression.testcases
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model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
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testcase.temperature)
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SUITE["basis"] = BenchmarkGroup()
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SUITE["basis"] = @benchmarkable PlaneWaveBasis($model; Ecut=$(testcase.Ecut),
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kgrid=$(testcase.kgrid))
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end
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end
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@testitem "Sternheimer" tags=[:regression] setup=[TestCases, Regression] begin
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using DFTK
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using BenchmarkTools
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using .Main: SUITE
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for testcase in Regression.testcases
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model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
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testcase.temperature)
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basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
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scfres = self_consistent_field(basis; tol=10)
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rhs = DFTK.compute_projected_gradient(basis, scfres.ψ, scfres.occupation)
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SUITE["sternheimer"] = BenchmarkGroup()
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SUITE["sternheimer"] = @benchmarkable DFTK.solve_ΩplusK_split($scfres, $rhs)
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end
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end
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@testitem "Response with AD" tags=[:regression] setup=[TestCases, Regression] begin
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using DFTK
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using BenchmarkTools
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using LinearAlgebra
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using ForwardDiff
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using .Main: SUITE
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function make_basis(ε::T; a=10., Ecut=30) where {T}
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lattice=T(a) * I(3) # lattice is a cube of ``a`` Bohrs
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# Helium at the center of the box
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atoms = [ElementPsp(:He; psp=load_psp("hgh/lda/He-q2"))]
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positions = [[1/2, 1/2, 1/2]]
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model = model_DFT(lattice, atoms, positions, [:lda_x, :lda_c_vwn];
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extra_terms=[ExternalFromReal(r -> -ε * (r[1] - a/2))],
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symmetries=false)
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PlaneWaveBasis(model; Ecut, kgrid=[1, 1, 1]) # No k-point sampling on isolated system
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end
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# dipole moment of a given density (assuming the current geometry)
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function dipole(basis, ρ)
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@assert isdiag(basis.model.lattice)
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a = basis.model.lattice[1, 1]
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rr = [a * (r[1] - 1/2) for r in r_vectors(basis)]
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sum(rr .* ρ) * basis.dvol
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end
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# Function to compute the dipole for a given field strength
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function compute_dipole(ε; tol=1e-8, kwargs...)
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scfres = self_consistent_field(make_basis(ε; kwargs...); tol)
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dipole(scfres.basis, scfres.ρ)
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end
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SUITE["response", "ad"] = BenchmarkGroup()
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SUITE["response", "ad"] = @benchmarkable ForwardDiff.derivative($compute_dipole, 0.0)
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end

‎benchmark/run.jl

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ROOTPATH = joinpath(@__DIR__, "../..")
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ROOTPATH = joinpath(@__DIR__, "..")
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import Pkg
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Pkg.activate(@__DIR__)
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if !isfile(joinpath(@__DIR__, "Manifest.toml"))
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using BenchmarkCI
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# Remove target once merged. Regression tests will only work after this is merged in master.
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BenchmarkCI.judge(; baseline="HEAD~1")
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BenchmarkCI.judge(; baseline="HEAD")
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BenchmarkCI.displayjudgement()

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