/
printing.jl
46 lines (36 loc) · 1.54 KB
/
printing.jl
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
# Quick and dirty testset that runs the Base.show code of the most important
# data structures of DFTK. Point is not to test that the correct thing is printed,
# rather to ensure that the code does not randomly stop working.
@testitem "Test printing" setup=[TestCases] begin
using DFTK
magnesium = TestCases.magnesium
function test_basis_printing(; modelargs=(; temperature=1e-3),
basisargs=(; Ecut=5, kgrid=[1, 3, 2], kshift=[0, 0, 0]))
model = model_LDA(magnesium.lattice, magnesium.atoms, magnesium.positions;
disable_electrostatics_check=true, modelargs...)
basis = PlaneWaveBasis(model; basisargs...)
println(model)
show(stdout, "text/plain", model)
println(basis)
show(stdout, "text/plain", basis)
println(basis.kpoints[1])
show(stdout, "text/plain", basis.kpoints[1])
basis
end
function test_scfres_printing(; kwargs...)
basis = test_basis_printing(; kwargs...)
scfres = self_consistent_field(basis; nbandsalg=FixedBands(; n_bands_converge=6),
tol=1e-3)
println(scfres.energies)
show(stdout, "text/plain", scfres.energies)
end
test_scfres_printing()
test_basis_printing(; modelargs=(; εF=0.5))
end
@testitem "versioninfo" begin
using DFTK
versioninfo = sprint(DFTK.versioninfo)
@test occursin("Julia Version", versioninfo)
@test occursin("DFTK Version", versioninfo)
@test occursin("BLAS", versioninfo)
end