splitting testcases

JuliaMolSim · Dec 22, 2023 · 812b783 · 812b783
1 parent 49ba939
commit 812b783
Showing 1 changed file with 23 additions and 21 deletions.
diff --git a/benchmark/regression/testcases.jl b/benchmark/regression/testcases.jl
@@ -16,14 +16,16 @@ high_symmetry = let
         Atom(:O,  [x, y, y]u"bohr", magnetic_moment=0),
     ]
     system = periodic_system(atoms, lattice)
-    merge(DFTK.parse_system(system), (; temperature=0.03, Ecut=10, kgrid=[4,4,4],
-          n_electrons=45))
+    merge(DFTK.parse_system(system), (; temperature=0.03, Ecut=20, kgrid=[4,4,4],
+          n_electrons=45, description="high_sym"))
 end
-high_kpoints = merge(magnesium, (; kgrid=[13,13,13], Ecut=10))
-high_Ecut = merge(magnesium, (; kgrid=[4,4,4], Ecut=60))
+high_kpoints = merge(magnesium, (; kgrid=[13,13,13], Ecut=20, description="high_kpoint"))
+high_Ecut = merge(magnesium, (; kgrid=[4,4,4], Ecut=60, description="high_Ecut"))
+
 testcases = (; high_symmetry, high_kpoints, high_Ecut)
 end
 
+
 @testitem "Hamiltonian application" tags=[:regression] setup=[TestCases, Regression] begin
     using DFTK
     using LinearAlgebra
@@ -46,10 +48,10 @@ end
 
         (; ham) = energy_hamiltonian(basis, ψ, occupation)
 
-        SUITE["ham"] = BenchmarkGroup()
-        SUITE["ham"] = @benchmarkable for ik = 1:length($(basis.kpoints))
-            $(ham.blocks)[ik]*$ψ[ik]
-        end
+        SUITE["ham"][testcase.description] =
+            @benchmarkable for ik = 1:length($(basis.kpoints))
+                $(ham.blocks)[ik]*$ψ[ik]
+            end
     end
 end
 
@@ -62,8 +64,8 @@ end
         model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
                           testcase.temperature)
         basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
-        SUITE["scf"] = BenchmarkGroup()
-        SUITE["scf"] = @benchmarkable self_consistent_field($basis; tol=1e5)
+        SUITE["scf"][testcase.description] =
+            @benchmarkable self_consistent_field($basis; tol=1e5)
     end
 end
 
@@ -81,9 +83,10 @@ end
         ψ, occupation = DFTK.select_occupied_orbitals(basis, scfres.ψ, scfres.occupation;
                                                       threshold=1e-6)
 
-        SUITE["density", "ρ", "sym"] = BenchmarkGroup()
-        SUITE["density", "ρ"] = @benchmarkable compute_density($basis, $ψ, $occupation)
-        SUITE["density", "sym"] = @benchmarkable DFTK.symmetrize_ρ($basis, $(scfres.ρ))
+        SUITE["density"]["ρ"][testcase.description] =
+            @benchmarkable compute_density($basis, $ψ, $occupation)
+        SUITE["density"]["sym"][testcase.description] =
+            @benchmarkable DFTK.symmetrize_ρ($basis, $(scfres.ρ))
     end
 end
 
@@ -95,9 +98,9 @@ end
     for testcase in Regression.testcases
         model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
                           testcase.temperature)
-        SUITE["basis"] = BenchmarkGroup()
-        SUITE["basis"] = @benchmarkable PlaneWaveBasis($model; Ecut=$(testcase.Ecut),
-                                                       kgrid=$(testcase.kgrid))
+        SUITE["basis"][testcase.description] =
+            @benchmarkable PlaneWaveBasis($model;
+                                          Ecut=$(testcase.Ecut), kgrid=$(testcase.kgrid))
     end
 end
 
@@ -113,8 +116,8 @@ end
         scfres = self_consistent_field(basis; tol=10)
 
         rhs = DFTK.compute_projected_gradient(basis, scfres.ψ, scfres.occupation)
-        SUITE["sternheimer"] = BenchmarkGroup()
-        SUITE["sternheimer"] = @benchmarkable DFTK.solve_ΩplusK_split($scfres, $rhs)
+        SUITE["response"]["sternheimer"][testcase.description] =
+            @benchmarkable DFTK.solve_ΩplusK_split($scfres, $rhs; tol=1e-2)
     end
 end
 
@@ -146,11 +149,10 @@ end
     end
 
     # Function to compute the dipole for a given field strength
-    function compute_dipole(ε; tol=1e-8, kwargs...)
+    function compute_dipole(ε; tol=1e-2, kwargs...)
         scfres = self_consistent_field(make_basis(ε; kwargs...); tol)
         dipole(scfres.basis, scfres.ρ)
     end
 
-    SUITE["response", "ad"] = BenchmarkGroup()
-    SUITE["response", "ad"] = @benchmarkable ForwardDiff.derivative($compute_dipole, 0.0)
+    SUITE["response"]["ad"] = @benchmarkable ForwardDiff.derivative($compute_dipole, 0.0)
 end