testing new interface

Author: epolack

benchmark/Project.toml

@@ -1,5 +1,8 @@
 [deps]
 BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
 DFTK = "acf6eb54-70d9-11e9-0013-234b7a5f5337"
+LibGit2 = "76f85450-5226-5b5a-8eaa-529ad045b433"
+LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
 PkgBenchmark = "32113eaa-f34f-5b0d-bd6c-c81e245fc73d"
 TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a"

benchmark/benchmarks.jl

@@ -1,35 +1,12 @@
 # https://opensourc.es/blog/constraint-solver-bugs-and-benchmarks/
 # https://github.com/JuliaSymbolics/Symbolics.jl/blob/master/benchmark/benchmarks.jl
 using BenchmarkTools
-using DFTK
-using TestItemRunner
+import LibGit2
 
-function run_bench()
-    # very artificial silicon ground state example
-    a = 10.26
-    lattice = a / 2 * [[0 1 1.];
-                       [1 0 1.];
-                       [1 1 0.]]
-    Si = ElementPsp(:Si; psp=load_psp("hgh/lda/Si-q4"))
-    atoms     = [Si, Si]
-    positions = [ones(3)/8, -ones(3)/8]
-    magnetic_moments = [2, -2]
-
-    model = model_LDA(lattice, atoms, positions;
-    magnetic_moments, temperature=0.1, spin_polarization=:collinear)
-    basis = PlaneWaveBasis(model; Ecut=5, kgrid=[2, 2, 2])
-    ρ0 = guess_density(basis, magnetic_moments)
-    scfres = self_consistent_field(basis; ρ=ρ0, tol=1e-2, maxiter=3, callback=identity)
-end
+repo = mktempdir()
+LibGit2.clone("https://github.com/mfherbst/DFTK-testproblems", repo)
 
 const SUITE = BenchmarkGroup()
-SUITE["dummy"] = BenchmarkGroup()
-run_bench()  # precompiling
-SUITE["dummy"] = @benchmarkable run_bench()
-
-SUITE["sudoku"] = BenchmarkGroup()
-SUITE["sudoku"] = @benchmarkable (1+1) seconds=2
 
-SUITE["minimal"] = BenchmarkGroup()
-# @run_package_tests filter=i-> :minimal in i.tags
-SUITE["minimal"] = @benchmarkable @run_package_tests filter=ti->(:minimal ∈ ti.tags)
+SUITE["AlSiO2H"] = BenchmarkGroup()
+SUITE["AlSiO2H"] = @benchmarkable include(joinpath(repo, "AlSiO2H.jl"))

benchmark/benchmarks_new.jl

@@ -0,0 +1,35 @@
+# https://opensourc.es/blog/constraint-solver-bugs-and-benchmarks/
+# https://github.com/JuliaSymbolics/Symbolics.jl/blob/master/benchmark/benchmarks.jl
+using BenchmarkTools
+using DFTK
+using TestItemRunner
+
+function run_bench()
+    # very artificial silicon ground state example
+    a = 10.26
+    lattice = a / 2 * [[0 1 1.];
+                       [1 0 1.];
+                       [1 1 0.]]
+    Si = ElementPsp(:Si; psp=load_psp("hgh/lda/Si-q4"))
+    atoms     = [Si, Si]
+    positions = [ones(3)/8, -ones(3)/8]
+    magnetic_moments = [2, -2]
+
+    model = model_LDA(lattice, atoms, positions;
+    magnetic_moments, temperature=0.1, spin_polarization=:collinear)
+    basis = PlaneWaveBasis(model; Ecut=5, kgrid=[2, 2, 2])
+    ρ0 = guess_density(basis, magnetic_moments)
+    scfres = self_consistent_field(basis; ρ=ρ0, tol=1e-2, maxiter=3, callback=identity)
+end
+
+const SUITE = BenchmarkGroup()
+SUITE["dummy"] = BenchmarkGroup()
+run_bench()  # precompiling
+SUITE["dummy"] = @benchmarkable run_bench()
+
+SUITE["sudoku"] = BenchmarkGroup()
+SUITE["sudoku"] = @benchmarkable (1+1) seconds=2
+
+SUITE["minimal"] = BenchmarkGroup()
+# @run_package_tests filter=i-> :minimal in i.tags
+SUITE["minimal"] = @benchmarkable @run_package_tests filter=ti->(:minimal ∈ ti.tags)

benchmark/runbenchmarks.jl

@@ -8,10 +8,9 @@ end
 
 using PkgBenchmark
 
-# Hack for older releases. PkgBenchmark need read access to parent directory as well…
-script = tempname(mktempdir(mktempdir())) * ".jl"
+script = tempname() * ".jl"
 benchpath = joinpath(ROOTPATH, "benchmark", "benchmarks.jl")
-cp(benchpath, script; force=true)
+cp(benchpath, script)
 
 juliacmd=`$(joinpath(Sys.BINDIR, Base.julia_exename())) -O3 -e"import Pkg; Pkg.activate(\"$ROOTPATH\"); Pkg.instantiate();"`
 current = BenchmarkConfig(; id="HEAD", juliacmd)