JuliaFormatter exploration

.JuliaFormatter.toml

@@ -0,0 +1,10 @@
+style = "blue"
+import_to_using = false
+whitespace_ops_in_indices = false
+normalize_line_endings = "unix"
+# align_assignment = true
+# align_struct_field = true
+align_conditional = true
+align_pair_arrow = true
+align_matrix = true
+ignore = ["docs"]

.github/workflows/FormatCheck.yml

@@ -0,0 +1,48 @@
+name: format-check
+
+on:
+  push:
+    branches:
+      - 'main'
+      - 'release-'
+    tags: '*'
+  pull_request:
+
+concurrency:
+  # Skip intermediate builds: always, but for the main branch and tags.
+  # Cancel intermediate builds: always, but for the main branch and tags.
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: ${{ github.ref != 'refs/heads/main' && github.refs != 'refs/tags/*'}}
+
+jobs:
+  build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        julia-version: [1]
+        julia-arch: [x86]
+        os: [ubuntu-latest]
+    steps:
+      - uses: julia-actions/setup-julia@latest
+        with:
+          version: ${{ matrix.julia-version }}
+
+      - uses: actions/checkout@v4
+      - name: Install JuliaFormatter and format
+        # This will use the latest version by default but you can set the version like so:
+        #
+        # julia  -e 'using Pkg; Pkg.add(PackageSpec(name="JuliaFormatter", version="0.13.0"))'
+        run: |
+          julia  -e 'using Pkg; Pkg.add(PackageSpec(name="JuliaFormatter"))'
+          julia  -e 'using JuliaFormatter; format(".", verbose=true)'
+      - name: Format check
+        run: |
+          julia -e '
+          out = Cmd(`git diff`) |> read |> String
+          if out == ""
+              exit(0)
+          else
+              @error "Some files have not been formatted !!!"
+              write(stdout, out)
+              exit(1)
+          end'

examples/01_LSWT_SU3_FeI2.jl

@@ -55,9 +55,9 @@ a = b = 4.05012  # Lattice constants for triangular lattice
 c = 6.75214      # Spacing in the z-direction
 
 latvecs = lattice_vectors(a, b, c, 90, 90, 120) # A 3x3 matrix of lattice vectors that
-                                                ## define the conventional unit cell
-positions = [[0, 0, 0], [1/3, 2/3, 1/4], [2/3, 1/3, 3/4]]  # Positions of atoms in fractions
-                                                           ## of lattice vectors
+## define the conventional unit cell
+positions = [[0, 0, 0], [1 / 3, 2 / 3, 1 / 4], [2 / 3, 1 / 3, 3 / 4]]  # Positions of atoms in fractions
+## of lattice vectors
 types = ["Fe", "I", "I"]
 FeI2 = Crystal(latvecs, positions; types)
 
@@ -107,7 +107,7 @@ print_symmetry_table(cryst, 8.0)
 # In constructing a spin [`System`](@ref), we must provide several additional
 # details about the spins.
 
-sys = System(cryst, (4, 4, 4), [SpinInfo(1, S=1, g=2)], :SUN, seed=2)
+sys = System(cryst, (4, 4, 4), [SpinInfo(1; S=1, g=2)], :SUN; seed=2)
 
 # This system includes $4×4×4$ unit cells, i.e. 64 Fe atoms, each with spin $S=1$
 # and a $g$-factor of 2. Quantum mechanically, spin $S=1$ involves a
@@ -121,52 +121,88 @@ sys = System(cryst, (4, 4, 4), [SpinInfo(1, S=1, g=2)], :SUN, seed=2)
 # in the unit cell. The FeI₂ interactions below follow [Bai et
 # al](https://doi.org/10.1038/s41567-020-01110-1).
 
-J1pm   = -0.236 
+J1pm = -0.236
 J1pmpm = -0.161
-J1zpm  = -0.261
-J2pm   = 0.026
-J3pm   = 0.166
-J′0pm  = 0.037
-J′1pm  = 0.013
+J1zpm = -0.261
+J2pm = 0.026
+J3pm = 0.166
+J′0pm = 0.037
+J′1pm = 0.013
 J′2apm = 0.068
 
-J1zz   = -0.236
-J2zz   = 0.113
-J3zz   = 0.211
-J′0zz  = -0.036
-J′1zz  = 0.051
+J1zz = -0.236
+J2zz = 0.113
+J3zz = 0.211
+J′0zz = -0.036
+J′1zz = 0.051
 J′2azz = 0.073
 
-J1xx = J1pm + J1pmpm 
+J1xx = J1pm + J1pmpm
 J1yy = J1pm - J1pmpm
 J1yz = J1zpm
 
-set_exchange!(sys, [J1xx   0.0    0.0;
-                    0.0    J1yy   J1yz;
-                    0.0    J1yz   J1zz], Bond(1,1,[1,0,0]))
-set_exchange!(sys, [J2pm   0.0    0.0;
-                    0.0    J2pm   0.0;
-                    0.0    0.0    J2zz], Bond(1,1,[1,2,0]))
-set_exchange!(sys, [J3pm   0.0    0.0;
-                    0.0    J3pm   0.0;
-                    0.0    0.0    J3zz], Bond(1,1,[2,0,0]))
-set_exchange!(sys, [J′0pm  0.0    0.0;
-                    0.0    J′0pm  0.0;
-                    0.0    0.0    J′0zz], Bond(1,1,[0,0,1]))
-set_exchange!(sys, [J′1pm  0.0    0.0;
-                    0.0    J′1pm  0.0;
-                    0.0    0.0    J′1zz], Bond(1,1,[1,0,1]))
-set_exchange!(sys, [J′2apm 0.0    0.0;
-                    0.0    J′2apm 0.0;
-                    0.0    0.0    J′2azz], Bond(1,1,[1,2,1]))
+set_exchange!(
+    sys,
+    [
+        J1xx   0.0    0.0
+        0.0    J1yy   J1yz
+        0.0    J1yz   J1zz
+    ],
+    Bond(1, 1, [1, 0, 0]),
+)
+set_exchange!(
+    sys,
+    [
+        J2pm   0.0    0.0
+        0.0    J2pm   0.0
+        0.0    0.0    J2zz
+    ],
+    Bond(1, 1, [1, 2, 0]),
+)
+set_exchange!(
+    sys,
+    [
+        J3pm   0.0    0.0
+        0.0    J3pm   0.0
+        0.0    0.0    J3zz
+    ],
+    Bond(1, 1, [2, 0, 0]),
+)
+set_exchange!(
+    sys,
+    [
+        J′0pm  0.0    0.0
+        0.0    J′0pm  0.0
+        0.0    0.0    J′0zz
+    ],
+    Bond(1, 1, [0, 0, 1]),
+)
+set_exchange!(
+    sys,
+    [
+        J′1pm  0.0    0.0
+        0.0    J′1pm  0.0
+        0.0    0.0    J′1zz
+    ],
+    Bond(1, 1, [1, 0, 1]),
+)
+set_exchange!(
+    sys,
+    [
+        J′2apm 0.0    0.0
+        0.0    J′2apm 0.0
+        0.0    0.0    J′2azz
+    ],
+    Bond(1, 1, [1, 2, 1]),
+)
 
 # The function [`set_onsite_coupling!`](@ref) assigns a single-ion anisotropy.
 # The argument can be constructed using [`spin_matrices`](@ref) or
 # [`stevens_matrices`](@ref). Here we use Julia's anonymous function syntax to
 # assign an easy-axis anisotropy along the direction $\hat{z}$.
 
 D = 2.165
-set_onsite_coupling!(sys, S -> -D*S[3]^2, 1)
+set_onsite_coupling!(sys, S -> -D * S[3]^2, 1)
 
 # # Calculating structure factor intensities
 
@@ -226,7 +262,7 @@ print_wrapped_intensities(sys)
 # wavevectors, $Q = [0, -1/4, 1/4]$. Sunny suggests a corresponding magnetic
 # supercell in units of the crystal lattice vectors.
 
-suggest_magnetic_supercell([[0, -1/4, 1/4]])
+suggest_magnetic_supercell([[0, -1 / 4, 1 / 4]])
 
 # The system returned by [`reshape_supercell`](@ref) is smaller, and is sheared
 # relative to the original system. This makes it much easier to find the global
@@ -252,7 +288,7 @@ swt = SpinWaveTheory(sys_min)
 # Select a sequence of wavevectors that will define a piecewise linear
 # interpolation in reciprocal lattice units (RLU).
 
-q_points = [[0,0,0], [1,0,0], [0,1,0], [1/2,0,0], [0,1,0], [0,0,0]];
+q_points = [[0, 0, 0], [1, 0, 0], [0, 1, 0], [1 / 2, 0, 0], [0, 1, 0], [0, 0, 0]];
 
 # The function [`reciprocal_space_path`](@ref) will linearly sample a `path`
 # between the provided $q$-points with a given `density`. The `xticks` return
@@ -283,12 +319,18 @@ disp, intensity = intensities_bands(swt, path, formula);
 # These can be plotted in GLMakie.
 
 fig = Figure()
-ax = Axis(fig[1,1]; xlabel="Momentum (r.l.u.)", ylabel="Energy (meV)", xticks, xticklabelrotation=π/6)
+ax = Axis(
+    fig[1, 1];
+    xlabel="Momentum (r.l.u.)",
+    ylabel="Energy (meV)",
+    xticks,
+    xticklabelrotation=π / 6,
+)
 ylims!(ax, 0.0, 7.5)
 xlims!(ax, 1, size(disp, 1))
 colorrange = extrema(intensity)
 for i in axes(disp, 2)
-    lines!(ax, 1:length(disp[:,i]), disp[:,i]; color=intensity[:,i], colorrange)
+    lines!(ax, 1:length(disp[:, i]), disp[:, i]; color=intensity[:, i], colorrange)
 end
 fig
 
@@ -314,13 +356,19 @@ is1 = intensities_broadened(swt, path, energies, broadened_formula);
 # [`rotation_in_rlu`](@ref) to average the intensities over all three possible
 # orientations.
 
-R = rotation_in_rlu(cryst, [0, 0, 1], 2π/3)
-is2 = intensities_broadened(swt, [R*q for q in path], energies, broadened_formula)
-is3 = intensities_broadened(swt, [R*R*q for q in path], energies, broadened_formula)
+R = rotation_in_rlu(cryst, [0, 0, 1], 2π / 3)
+is2 = intensities_broadened(swt, [R * q for q in path], energies, broadened_formula)
+is3 = intensities_broadened(swt, [R * R * q for q in path], energies, broadened_formula)
 is_averaged = (is1 + is2 + is3) / 3
 
 fig = Figure()
-ax = Axis(fig[1,1]; xlabel="Momentum (r.l.u.)", ylabel="Energy (meV)", xticks, xticklabelrotation=π/6)
+ax = Axis(
+    fig[1, 1];
+    xlabel="Momentum (r.l.u.)",
+    ylabel="Energy (meV)",
+    xticks,
+    xticklabelrotation=π / 6,
+)
 heatmap!(ax, 1:size(is_averaged, 1), energies, is_averaged)
 fig
 

examples/02_LSWT_CoRh2O4.jl

@@ -16,7 +16,7 @@ using Sunny, GLMakie
 
 a = 8.5031 # (Å)
 latvecs = lattice_vectors(a, a, a, 90, 90, 90)
-cryst = Crystal(latvecs, [[0,0,0]], 227, setting="1")
+cryst = Crystal(latvecs, [[0, 0, 0]], 227; setting="1")
 
 # In a running Julia environment, the crystal can be viewed interactively using
 # [`view_crystal`](@ref).
@@ -31,10 +31,10 @@ view_crystal(cryst, 8.0)
 # repeatable results.
 
 latsize = (1, 1, 1)
-S = 3/2
-J = 7.5413*meV_per_K # (~ 0.65 meV)
+S = 3 / 2
+J = 7.5413 * meV_per_K # (~ 0.65 meV)
 sys = System(cryst, latsize, [SpinInfo(1; S, g=2)], :dipole; seed=0)
-set_exchange!(sys, J, Bond(1, 3, [0,0,0]))
+set_exchange!(sys, J, Bond(1, 3, [0, 0, 0]))
 
 # In the ground state, each spin is exactly anti-aligned with its 4
 # nearest-neighbors. Because every bond contributes an energy of $-JS^2$, the
@@ -45,25 +45,27 @@ set_exchange!(sys, J, Bond(1, 3, [0,0,0]))
 randomize_spins!(sys)
 minimize_energy!(sys)
 
-@assert energy_per_site(sys) ≈ -2J*S^2
+@assert energy_per_site(sys) ≈ -2J * S^2
 
 # Plotting the spins confirms the expected Néel order. Note that the overall,
 # global rotation of dipoles is arbitrary.
 
-s0 = sys.dipoles[1,1,1,1]
-plot_spins(sys; color=[s'*s0 for s in sys.dipoles])
+s0 = sys.dipoles[1, 1, 1, 1]
+plot_spins(sys; color=[s' * s0 for s in sys.dipoles])
 
 # For numerical efficiency, it is helpful to work with the smallest possible
 # magnetic supercell; in this case, it is the primitive cell. The columns of the
 # 3×3 `shape` matrix define the lattice vectors of the primitive cell as
 # multiples of the conventional, cubic lattice vectors. After transforming the
 # system with [`reshape_supercell`](@ref), the energy per site remains the same.
-shape = [0 1 1;
-         1 0 1;
-         1 1 0] / 2
+shape = [
+    0 1 1
+    1 0 1
+    1 1 0
+] / 2
 sys_prim = reshape_supercell(sys, shape)
-@assert energy_per_site(sys_prim) ≈ -2J*S^2
-plot_spins(sys_prim; color=[s'*s0 for s in sys_prim.dipoles])
+@assert energy_per_site(sys_prim) ≈ -2J * S^2
+plot_spins(sys_prim; color=[s' * s0 for s in sys_prim.dipoles])
 
 # Now estimate ``𝒮(𝐪,ω)`` with [`SpinWaveTheory`](@ref) and an
 # [`intensity_formula`](@ref). The mode `:perp` contracts with a dipole factor
@@ -82,15 +84,21 @@ formula = intensity_formula(swt, :perp; kernel, formfactors)
 # [`intensities_broadened`](@ref) function collects intensities along this path
 # for the given set of energy values.
 
-qpoints = [[0, 0, 0], [1/2, 0, 0], [1/2, 1/2, 0], [0, 0, 0]]
+qpoints = [[0, 0, 0], [1 / 2, 0, 0], [1 / 2, 1 / 2, 0], [0, 0, 0]]
 path, xticks = reciprocal_space_path(cryst, qpoints, 50)
 energies = collect(0:0.01:6)
 is = intensities_broadened(swt, path, energies, formula)
 
 fig = Figure()
-ax = Axis(fig[1,1]; aspect=1.4, ylabel="ω (meV)", xlabel="𝐪 (r.l.u.)",
-          xticks, xticklabelrotation=π/10)
-heatmap!(ax, 1:size(is, 1), energies, is, colormap=:gnuplot2)
+ax = Axis(
+    fig[1, 1];
+    aspect=1.4,
+    ylabel="ω (meV)",
+    xlabel="𝐪 (r.l.u.)",
+    xticks,
+    xticklabelrotation=π / 10,
+)
+heatmap!(ax, 1:size(is, 1), energies, is; colormap=:gnuplot2)
 fig
 
 # A powder measurement effectively involves an average over all possible crystal
@@ -104,12 +112,12 @@ for (i, radius) in enumerate(radii)
     n = 300
     qs = reciprocal_space_shell(cryst, radius, n)
     is = intensities_broadened(swt, qs, energies, formula)
-    output[i, :] = sum(is, dims=1) / size(is, 1)
+    output[i, :] = sum(is; dims=1) / size(is, 1)
 end
 
 fig = Figure()
-ax = Axis(fig[1,1]; xlabel="Q (Å⁻¹)", ylabel="ω (meV)")
-heatmap!(ax, radii, energies, output, colormap=:gnuplot2)
+ax = Axis(fig[1, 1]; xlabel="Q (Å⁻¹)", ylabel="ω (meV)")
+heatmap!(ax, radii, energies, output; colormap=:gnuplot2)
 fig
 
 # This result can be compared to experimental neutron scattering data