Test reformatting and fixes

Project.toml

@@ -17,14 +17,13 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 Markdown = "d6f4376e-aef5-505a-96c1-9c027394607a"
 Memoization = "6fafb56a-5788-4b4e-91ca-c0cea6611c73"
 NCDatasets = "85f8d34a-cbdd-5861-8df4-14fed0d494ab"
-NLSolversBase = "d41bc354-129a-5804-8e4c-c37616107c6c"
 NLsolve = "2774e3e8-f4cf-5e23-947b-6d7e65073b56"
 Optim = "429524aa-4258-5aef-a3af-852621145aeb"
 Primes = "27ebfcd6-29c5-5fa9-bf4b-fb8fc14df3ae"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
-Requires = "ae029012-a4dd-5104-9daa-d747884805df"
 PyPlot = "d330b81b-6aea-500a-939a-2ce795aea3ee"
+Requires = "ae029012-a4dd-5104-9daa-d747884805df"
 Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665"
 SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
@@ -36,7 +35,8 @@ julia = "1.2"
 [extras]
 DoubleFloats = "497a8b3b-efae-58df-a0af-a86822472b78"
 IntervalArithmetic = "d1acc4aa-44c8-5952-acd4-ba5d80a2a253"
+Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
-test = ["Test", "DoubleFloats", "IntervalArithmetic"]
+test = ["Test", "DoubleFloats", "IntervalArithmetic", "Random"]

test/forces.jl

@@ -11,33 +11,18 @@ using Test
         lattice = silicon.lattice
         Si = Element(silicon.atnum, psp=load_psp(silicon.psp))
         atoms = [Si => pos]
-
-        model = Model(lattice;
-                      atoms=atoms,
-                      external=term_external(atoms),
-                      nonlocal=term_nonlocal(atoms),
-                      hartree=term_hartree(),
-                      xc=term_xc(:lda_xc_teter93))
-
+        model = model_dft(silicon.lattice, :lda_xc_teter93, atoms)
         kcoords, ksymops = bzmesh_ir_wedge(kgrid, lattice, atoms)
         basis = PlaneWaveBasis(model, Ecut, kcoords, ksymops)
 
-        # Run SCF. Note Silicon is a semiconductor, so we use an insulator
-        # occupation scheme. This will cause warnings in some models, because
-        # e.g. in the :reduced_hf model silicon is a metal
         n_bands_scf = Int(model.n_electrons / 2)
         ham = Hamiltonian(basis, guess_density(basis))
         scfres = self_consistent_field(ham, n_bands_scf, tol=1e-12)
-        ham = scfres.ham
 
-        energies = scfres.energies
-        sum(values(energies)), forces(scfres)
+        sum(values(scfres.energies)), forces(scfres)
     end
 
-    using Random
-    Random.seed!(0)
-
-    pos1 = [(ones(3)+.1*randn(3))/8, -ones(3)/8]
+    pos1 = [(ones(3)+0.1*randn(3))/8, -ones(3)/8]
     disp = randn(3)
     ε = 1e-7
     pos2 = [pos1[1]+ε*disp, pos1[2]]

test/runtests.jl

@@ -1,5 +1,6 @@
 using Test
 using DFTK
+using Random
 
 #
 # This test suite test arguments. For example:
@@ -26,6 +27,8 @@ else
     println("   Running tests (TAGS = $(join(TAGS, ", "))).")
 end
 
+# Initialise seed
+Random.seed!(0)
 
 # Wrap in an outer testset to get a full report if one test fails
 @testset "DFTK.jl" begin
@@ -65,11 +68,12 @@ end
     end
 
     if "all" in TAGS
-        include("energy_ewald.jl")
+        include("ewald.jl")
         include("energy_nuclear.jl")
         include("occupation.jl")
         include("energies_guess_density.jl")
         include("compute_density.jl")
+        include("forces.jl")
     end
 
     if "all" in TAGS