s'more namedtuples

docs/make.jl

@@ -107,7 +107,7 @@ DFTKREPO   = DFTKGH * ".git"
 # Setup julia dependencies for docs generation if not yet done
 Pkg.activate(@__DIR__)
 if !isfile(joinpath(@__DIR__, "Manifest.toml"))
-    Pkg.develop(Pkg.PackageSpec(path=ROOTPATH))
+    Pkg.develop(Pkg.PackageSpec(; path=ROOTPATH))
     Pkg.instantiate()
 end
 
@@ -152,9 +152,9 @@ end
 # The examples go to docs/literate_build/examples, the .jl files stay where they are
 literate_files = map(filter!(endswith(".jl"), extract_paths(PAGES))) do file
     if startswith(file, "examples/")
-        (src=joinpath(ROOTPATH, file), dest=joinpath(SRCPATH, "examples"), example=true)
+        (; src=joinpath(ROOTPATH, file), dest=joinpath(SRCPATH, "examples"), example=true)
     else
-        (src=joinpath(SRCPATH, file), dest=joinpath(SRCPATH, dirname(file)), example=false)
+        (; src=joinpath(SRCPATH, file), dest=joinpath(SRCPATH, dirname(file)), example=false)
     end
 end
 

docs/src/assets/0_pregenerate.jl

@@ -1,7 +1,7 @@
 using MKL
 using DFTK
 using LinearAlgebra
-setup_threading(n_blas=2)
+setup_threading(; n_blas=2)
 
 let
     include("../../../../examples/convergence_study.jl")
@@ -61,7 +61,7 @@ let
     conv_hgh = converge_Ecut(Ecuts, psp_hgh, tol)
     println("HGH: $(conv_hgh.Ecut_conv)")
 
-    plt = plot(yaxis=:log10, xlabel="Ecut [Eh]", ylabel="Error [Eh]")
+    plt = plot(; yaxis=:log10, xlabel="Ecut [Eh]", ylabel="Error [Eh]")
     plot!(plt, conv_hgh.Ecuts, conv_hgh.errors, label="HGH",
           markers=true, linewidth=3)
     plot!(plt, conv_upf.Ecuts, conv_upf.errors, label="PseudoDojo NC SR LDA UPF",

examples/geometry_optimization.jl

@@ -68,7 +68,7 @@ end;
 
 x0 = vcat(lattice \ [0., 0., 0.], lattice \ [1.4, 0., 0.])
 xres = optimize(Optim.only_fg!(fg!), x0, LBFGS(),
-                Optim.Options(show_trace=true, f_tol=tol))
+                Optim.Options(; show_trace=true, f_tol=tol))
 xmin = Optim.minimizer(xres)
 dmin = norm(lattice*xmin[1:3] - lattice*xmin[4:6])
 @printf "\nOptimal bond length for Ecut=%.2f: %.3f Bohr\n" Ecut dmin

examples/scf_callbacks.jl

@@ -39,7 +39,7 @@ basis  = PlaneWaveBasis(model; Ecut=5, kgrid=[3, 3, 3]);
 # has finished. For this we first define the empty plot canvas
 # and an empty container for all the density differences:
 using Plots
-p = plot(yaxis=:log)
+p = plot(; yaxis=:log)
 density_differences = Float64[];
 
 # The callback function itself gets passed a named tuple

src/common/threading.jl

@@ -1,7 +1,7 @@
 import FFTW
 using LinearAlgebra
 
-function setup_threading(;n_fft=1, n_blas=Threads.nthreads())
+function setup_threading(; n_fft=1, n_blas=Threads.nthreads())
     n_julia = Threads.nthreads()
     FFTW.set_num_threads(n_fft)
     BLAS.set_num_threads(n_blas)

src/elements.jl

@@ -142,17 +142,17 @@ or an element name (e.g. `"silicon"`)
 function ElementCohenBergstresser(key; lattice_constant=nothing)
     # Form factors from Cohen-Bergstresser paper Table 2
     # Lattice constants from Table 1
-    data = Dict(:Si => (form_factors=Dict( 3 => -0.21u"Ry",
-                                           8 =>  0.04u"Ry",
-                                          11 =>  0.08u"Ry"),
+    data = Dict(:Si => (; form_factors=Dict( 3 => -0.21u"Ry",
+                                             8 =>  0.04u"Ry",
+                                            11 =>  0.08u"Ry"),
                         lattice_constant=5.43u"Å"),
-                :Ge => (form_factors=Dict( 3 => -0.23u"Ry",
-                                           8 =>  0.01u"Ry",
-                                          11 =>  0.06u"Ry"),
+                :Ge => (; form_factors=Dict( 3 => -0.23u"Ry",
+                                             8 =>  0.01u"Ry",
+                                            11 =>  0.06u"Ry"),
                         lattice_constant=5.66u"Å"),
-                :Sn => (form_factors=Dict( 3 => -0.20u"Ry",
-                                           8 =>  0.00u"Ry",
-                                          11 =>  0.04u"Ry"),
+                :Sn => (; form_factors=Dict( 3 => -0.20u"Ry",
+                                             8 =>  0.00u"Ry",
+                                            11 =>  0.04u"Ry"),
                         lattice_constant=6.49u"Å"),
             )
 

src/external/wannier90.jl

@@ -97,7 +97,7 @@ function read_w90_nnkp(fileprefix::String)
         # 1st: Index of k-point
         # 2nd: Index of periodic image of k+b k-point
         # 3rd: Shift vector to get k-point of ikpb to the actual k+b point required
-        (ik=splitted[1], ikpb=splitted[2], G_shift=splitted[3:5])
+        (; ik=splitted[1], ikpb=splitted[2], G_shift=splitted[3:5])
     end
     (; nntot, nnkpts)
 end

src/plotting.jl

@@ -1,14 +1,14 @@
 # This is needed to flag that the plots-dependent code has been loaded
 const PLOTS_LOADED = true
 
-function ScfPlotTrace(plt=Plots.plot(yaxis=:log); kwargs...)
+function ScfPlotTrace(plt=Plots.plot(; yaxis=:log); kwargs...)
     energies = nothing
     function callback(info)
         if info.stage == :finalize
             minenergy = minimum(energies[max(1, end-5):end])
             error = abs.(energies .- minenergy)
             error[error .== 0] .= NaN
-            extra = ifelse(:mark in keys(kwargs), (), (mark=:x, ))
+            extra = ifelse(:mark in keys(kwargs), (), (; mark=:x))
             Plots.plot!(plt, error; extra..., kwargs...)
             display(plt)
         elseif info.n_iter == 1
@@ -42,7 +42,7 @@ function plot_band_data(kpath::KPathInterpolant, band_data;
     to_unit = ustrip(auconvert(unit, 1.0))
 
     # Plot all bands, spins and errors
-    p = Plots.plot(xlabel="wave vector")
+    p = Plots.plot(; xlabel="wave vector")
     margs = length(kpath) < 70 ? (; markersize=2, markershape=:circle) : (; )
     for σ in 1:data.n_spin, iband = 1:data.n_bands, branch in data.kbranches
         yerror = nothing

src/postprocess/band_structure.jl

@@ -133,7 +133,7 @@ function kdistances_and_ticks(kcoords, klabels::Dict, kbranches)
             end
         end
     end
-    ticks = (distances=tick_distances, labels=tick_labels)
+    ticks = (; distances=tick_distances, labels=tick_labels)
     (; kdistances, ticks)
 end
 

src/pseudo/list_psp.jl

@@ -8,11 +8,11 @@ to restrict the displayed files.
 
 # Examples
 ```julia-repl
-julia> list_psp(family="hgh")
+julia> list_psp(; family="hgh")
 ```
 will list all HGH-type pseudopotentials and
 ```julia-repl
-julia> list_psp(family="hgh", functional="lda")
+julia> list_psp(; family="hgh", functional="lda")
 ```
 will only list those for LDA (also known as Pade in this context)
 and
@@ -47,7 +47,7 @@ function list_psp(element=nothing; family=nothing, functional=nothing, core=noth
 
             f_identifier = joinpath(root, file)
             Sys.iswindows() && (f_identifier = replace(f_identifier, "\\" => "/"))
-            push!(psplist, (identifier=f_identifier, family=f_family,
+            push!(psplist, (; identifier=f_identifier, family=f_family,
                   functional=f_functional, element=f_element,
                   n_elec_valence=parse(Int, f_nvalence[2:end]),
                   path=joinpath(datadir_psp(), root, file)))
@@ -59,10 +59,10 @@ function list_psp(element=nothing; family=nothing, functional=nothing, core=noth
     psp_per_element = map(per_elem) do elgroup
         @assert length(elgroup) > 0
         if length(elgroup) == 1
-            cores = [(core=:fullcore, )]
+            cores = [(; core=:fullcore)]
         else
-            cores = append!(fill((core=:other, ), length(elgroup) - 2),
-                            [(core=:fullcore, ), (core=:semicore, )])
+            cores = append!(fill((; core=:other), length(elgroup) - 2),
+                            [(; core=:fullcore), (; core=:semicore)])
         end
         merge.(sort(elgroup, by=psp -> psp.n_elec_valence), cores)
     end

src/scf/mixing.jl

@@ -163,7 +163,7 @@ Important `kwargs` passed on to [`χ0Mixing`](@ref)
 - `verbose`: Run the GMRES in verbose mode.
 - `reltol`: Relative tolerance for GMRES
 """
-function HybridMixing(;εr=1.0, kTF=0.8, localization=identity,
+function HybridMixing(; εr=1.0, kTF=0.8, localization=identity,
                       adjust_temperature=IncreaseMixingTemperature(), kwargs...)
     χ0terms = [DielectricModel(; εr, kTF, localization),
                LdosModel(;adjust_temperature)]

src/scf/scf_solvers.jl

@@ -71,7 +71,7 @@ function CROP(f, x0, m::Int, max_iter::Int, tol::Real, warming=0)
     # Cheat support for multidimensional arrays
     if length(size(x0)) != 1
         x, conv= CROP(x -> vec(f(reshape(x, size(x0)...))), vec(x0), m, max_iter, tol, warming)
-        return (fixpoint=reshape(x, size(x0)...), converged=conv)
+        return (; fixpoint=reshape(x, size(x0)...), converged=conv)
     end
     N = size(x0,1)
     T = eltype(x0)
@@ -110,6 +110,6 @@ function CROP(f, x0, m::Int, max_iter::Int, tol::Real, warming=0)
         fs[:,1] = ftnp1
         # fs[:,1] = f(xs[:,1])
     end
-    (fixpoint=xs[:, 1], converged=err < tol)
+    (; fixpoint=xs[:, 1], converged=err < tol)
 end
 scf_CROP_solver(m=10) = (f, x0, max_iter; tol=1e-6) -> CROP(x -> f(x) - x, x0, m, max_iter, tol)

src/scf/self_consistent_field.jl

@@ -128,7 +128,7 @@ Overview of parameters:
         # Diagonalize `ham` to get the new state
         nextstate = next_density(ham, nbandsalg, fermialg; eigensolver, ψ, eigenvalues,
                                  occupation, miniter=1, tol=determine_diagtol(info))
-        ψ, eigenvalues, occupation, εF, ρout = nextstate
+        (; ψ, eigenvalues, occupation, εF, ρout) = nextstate
 
         # Update info with results gathered so far
         info = (; ham, basis, converged, stage=:iterate, algorithm="SCF",

src/terms/Hamiltonian.jl

@@ -104,9 +104,9 @@ Base.:*(H::Hamiltonian, ψ) = mul!(deepcopy(ψ), H, ψ)
         ifft!(ψ_real, H.basis, H.kpoint, ψ[:, iband])
         for op in H.optimized_operators
             @timing "$(nameof(typeof(op)))" begin
-                apply!((fourier=Hψ_fourier, real=Hψ_real),
+                apply!((; fourier=Hψ_fourier, real=Hψ_real),
                        op,
-                       (fourier=ψ[:, iband], real=ψ_real))
+                       (; fourier=ψ[:, iband], real=ψ_real))
             end
         end
         Hψ[:, iband] .= Hψ_fourier
@@ -144,9 +144,9 @@ end
 
             if have_divAgrad
                 @timeit to "divAgrad" begin
-                    apply!((fourier=Hψ[:, iband], real=nothing),
+                    apply!((; fourier=Hψ[:, iband], real=nothing),
                            H.divAgrad_op,
-                           (fourier=ψ[:, iband], real=nothing),
+                           (; fourier=ψ[:, iband], real=nothing),
                            ψ_real)  # ψ_real used as scratch
                 end
             end
@@ -162,7 +162,9 @@ end
     # Apply the nonlocal operator
     if !isnothing(H.nonlocal_op)
         @timing "nonlocal" begin
-            apply!((fourier=Hψ, real=nothing), H.nonlocal_op, (fourier=ψ, real=nothing))
+            apply!((; fourier=Hψ, real=nothing),
+                   H.nonlocal_op,
+                   (; fourier=ψ, real=nothing))
         end
     end
 

src/terms/operators.jl

@@ -18,7 +18,9 @@ function LinearAlgebra.mul!(Hψ::AbstractVector, op::RealFourierOperator, ψ::Ab
     Hψ_real = similar(ψ_real)
     Hψ_fourier .= 0
     Hψ_real .= 0
-    apply!((real=Hψ_real, fourier=Hψ_fourier), op, (real=ψ_real, fourier=ψ))
+    apply!((; real=Hψ_real, fourier=Hψ_fourier),
+           op,
+           (; real=ψ_real, fourier=ψ))
     Hψ .= Hψ_fourier .+ fft(op.basis, op.kpoint, Hψ_real)
     Hψ
 end

src/terms/pairwise.jl

@@ -34,7 +34,7 @@ struct TermPairwisePotential{TV, Tparams, T} <:Term
 end
 
 function ene_ops(term::TermPairwisePotential, basis::PlaneWaveBasis, ψ, occupation; kwargs...)
-    (E=term.energy, ops=[NoopOperator(basis, kpt) for kpt in basis.kpoints])
+    (; E=term.energy, ops=[NoopOperator(basis, kpt) for kpt in basis.kpoints])
 end
 compute_forces(term::TermPairwisePotential, ::PlaneWaveBasis, ψ, occ; kwargs...) = term.forces
 

src/terms/psp_correction.jl

@@ -16,7 +16,7 @@ function TermPspCorrection(basis::PlaneWaveBasis)
 end
 
 function ene_ops(term::TermPspCorrection, basis::PlaneWaveBasis, ψ, occupation; kwargs...)
-    (E=term.energy, ops=[NoopOperator(basis, kpt) for kpt in basis.kpoints])
+    (; E=term.energy, ops=[NoopOperator(basis, kpt) for kpt in basis.kpoints])
 end
 
 """

src/terms/terms.jl

@@ -1,11 +1,11 @@
 include("operators.jl")
 
 ### Terms
-# - A Term is something that, given a state, returns a named tuple (E, hams) with an energy
+# - A Term is something that, given a state, returns a named tuple (; E, hams) with an energy
 #   and a list of RealFourierOperator (for each kpoint).
 # - Each term must overload
 #     `ene_ops(term, basis, ψ, occupation; kwargs...)`
-#         -> (E::Real, ops::Vector{RealFourierOperator}).
+#         -> (; E::Real, ops::Vector{RealFourierOperator}).
 # - Note that terms are allowed to hold on to references to ψ (eg Fock term),
 #   so ψ should not mutated after ene_ops
 
@@ -27,7 +27,7 @@ A term with a constant zero energy.
 """
 struct TermNoop <: Term end
 function ene_ops(term::TermNoop, basis::PlaneWaveBasis{T}, ψ, occupation; kwargs...) where {T}
-    (E=zero(eltype(T)), ops=[NoopOperator(basis, kpt) for kpt in basis.kpoints])
+    (; E=zero(eltype(T)), ops=[NoopOperator(basis, kpt) for kpt in basis.kpoints])
 end
 
 include("Hamiltonian.jl")

test/PspUpf.jl

@@ -17,8 +17,8 @@ upf_pseudos = Dict(
     :Cr => load_psp(artifact"pd_nc_sr_pbe_standard_0.4.1_upf", "Cu.upf"; rcut=12.0)
 )
 hgh_pseudos = [
-    (hgh=load_psp("hgh/pbe/si-q4.hgh"), upf=upf_pseudos[:Si]),
-    (hgh=load_psp("hgh/pbe/tl-q13.hgh"), upf=upf_pseudos[:Tl])
+    (; hgh=load_psp("hgh/pbe/si-q4.hgh"), upf=upf_pseudos[:Si]),
+    (; hgh=load_psp("hgh/pbe/tl-q13.hgh"), upf=upf_pseudos[:Tl])
 ]
 end
 

test/aqua.jl

@@ -7,6 +7,6 @@
     Aqua.test_all(DFTK;
                   ambiguities=false,
                   piracies=false,
-                  deps_compat=(check_extras=false, ),
-                  stale_deps=(ignore=[:Primes, ], ))
+                  deps_compat=(; check_extras=false),
+                  stale_deps=(; ignore=[:Primes, ]))
 end

test/bzmesh_symmetry.jl

@@ -4,11 +4,11 @@
     using LinearAlgebra
     testcase = TestCases.silicon
 
-    args = ((kgrid=[2, 2, 2], kshift=[1/2, 0, 0]),
-            (kgrid=[2, 2, 2], kshift=[1/2, 1/2, 0]),
-            (kgrid=[2, 2, 2], kshift=[0, 0, 0]),
-            (kgrid=[3, 2, 3], kshift=[0, 0, 0]),
-            (kgrid=[3, 2, 3], kshift=[0, 1/2, 1/2]))
+    args = ((; kgrid=[2, 2, 2], kshift=[1/2, 0, 0]),
+            (; kgrid=[2, 2, 2], kshift=[1/2, 1/2, 0]),
+            (; kgrid=[2, 2, 2], kshift=[0, 0, 0]),
+            (; kgrid=[3, 2, 3], kshift=[0, 0, 0]),
+            (; kgrid=[3, 2, 3], kshift=[0, 1/2, 1/2]))
     for case in args
         model_nosym = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
                                 symmetries=false)

test/chi0.jl

@@ -38,7 +38,7 @@ function test_chi0(testcase; symmetries=false, temperature=0, spin_polarization=
         ham0  = energy_hamiltonian(basis, nothing, nothing; ρ=ρ0).ham
         nbandsalg = is_εF_fixed ? FixedBands(; n_bands_converge=6) : AdaptiveBands(model)
         res = DFTK.next_density(ham0, nbandsalg; tol, eigensolver)
-        scfres = (ham=ham0, res...)
+        scfres = (; ham=ham0, res...)
 
         # create external small perturbation εδV
         n_spin = model.n_spin_components

test/compute_density.jl

@@ -14,7 +14,7 @@
         kwargs = ()
         n_bands = div(testcase.n_electrons, 2, RoundUp)
         if testcase.temperature !== nothing
-            kwargs = (temperature=testcase.temperature, smearing=DFTK.Smearing.FermiDirac())
+            kwargs = (; testcase.temperature, smearing=DFTK.Smearing.FermiDirac())
             n_bands = div(testcase.n_electrons, 2, RoundUp) + 4
         end
 

test/forwarddiff.jl

@@ -17,7 +17,7 @@
         end
         basis = PlaneWaveBasis(model; Ecut=5, kgrid=[2, 2, 2], kshift=[0, 0, 0])
 
-        response     = ResponseOptions(verbose=true)
+        response     = ResponseOptions(; verbose=true)
         is_converged = DFTK.ScfConvergenceForce(tol)
         scfres = self_consistent_field(basis; is_converged, response)
         compute_forces_cart(scfres)
@@ -78,7 +78,7 @@ end
         is_converged = DFTK.ScfConvergenceDensity(1e-10)
         scfres = self_consistent_field(basis; is_converged, mixing=KerkerMixing(),
                                        nbandsalg=FixedBands(; n_bands_converge=10),
-                                       damping=0.6, response=ResponseOptions(verbose=true))
+                                       damping=0.6, response=ResponseOptions(; verbose=true))
 
         ComponentArray(
            eigenvalues=hcat([ev[1:10] for ev in scfres.eigenvalues]...),
@@ -116,7 +116,7 @@ end
 
         is_converged = DFTK.ScfConvergenceDensity(1e-10)
         scfres = self_consistent_field(basis; is_converged,
-                                       response=ResponseOptions(verbose=true))
+                                       response=ResponseOptions(; verbose=true))
         compute_forces_cart(scfres)
     end
 
@@ -161,7 +161,7 @@ end
         ρ = zeros(Float64, basis.fft_size..., 1)
         is_converged = DFTK.ScfConvergenceDensity(1e-10)
         scfres = self_consistent_field(basis; ρ, is_converged,
-                                       response=ResponseOptions(verbose=true))
+                                       response=ResponseOptions(; verbose=true))
         compute_forces_cart(scfres)
     end
     derivative_ε = let ε = 1e-5

test/helium_all_electron.jl

@@ -13,7 +13,7 @@
         scfres.energies.total, DFTK.compute_forces(scfres)
     end
 
-    E, forces = energy_forces(Ecut=5, tol=1e-10)
+    E, forces = energy_forces(; Ecut=5, tol=1e-10)
     @test E ≈ -1.5869009433016852 atol=1e-12
     @test norm(forces) < 1e-7
 end