Various cleanup

Improved error message on combiner isbits check

examples/spinw_tutorials/SW15_Ba3NbFe3Si2O14.jl

@@ -8,8 +8,8 @@
 
 using Sunny, GLMakie
 
-# Build a [`Crystal`](@ref) for Ba₃NbFe₃Si₂O₁₄ using the crystal
-# structure from [Marty et al., Phys. Rev. Lett. **101**, 247201
+# Specify the Ba₃NbFe₃Si₂O₁₄ [`Crystal`](@ref) cell following [Marty et al.,
+# Phys. Rev. Lett. **101**, 247201
 # (2008)](http://dx.doi.org/10.1103/PhysRevLett.101.247201).
 
 units = Units(:meV, :angstrom)
@@ -23,8 +23,8 @@ langasite = Crystal(latvecs, positions, 150; types)
 cryst = subcrystal(langasite, "Fe")
 view_crystal(cryst)
 
-# Create a [`System`](@ref) and set Ba₃NbFe₃Si₂O₁₄ exchange interactions as
-# parametrized in [Loire et al., Phys. Rev. Lett. **106**, 207201
+# Create a [`System`](@ref) and set exchange interactions as parametrized in
+# [Loire et al., Phys. Rev. Lett. **106**, 207201
 # (2011)](http://dx.doi.org/10.1103/PhysRevLett.106.207201).
 
 sys = System(cryst, [1 => Moment(s=5/2, g=2)], :dipole; seed=0)
@@ -54,8 +54,8 @@ end
 # This compound is known to have a spiral order with approximate propagation
 # wavevector ``𝐤 ≈ [0, 0, 1/7]``. Search for this magnetic order with
 # [`minimize_spiral_energy!`](@ref). Due to reflection symmetry, one of two
-# possible propagation wavevectors may appear, ``𝐤 = ± [0, 0, 0.1426...]``.
-# Note that ``k_z = 0.1426...`` is very close to ``1/7 = 0.1428...``.
+# possible propagation wavevectors may appear, ``𝐤 = ± [0, 0, 0.1426…]``.
+# Note that ``k_z = 0.1426…`` is very close to ``1/7 = 0.1428…``.
 
 axis = [0, 0, 1]
 randomize_spins!(sys)
@@ -95,4 +95,5 @@ measure = ssf_custom_bm(sys; u=[0, 1, 0], v=[0, 0, 1]) do q, ssf
 end
 swt = SpinWaveTheorySpiral(sys; measure, k, axis)
 res = intensities(swt, path; energies, kernel=gaussian(fwhm=0.25))
-plot_intensities(res; units, saturation=0.8, allpositive=false, title="Im[S²³(q, ω) - S³²(q, ω)]")
+plot_intensities(res; units, saturation=0.8, allpositive=false,
+                 title="Im[S²³(q, ω) - S³²(q, ω)]")

ext/PlottingExt.jl

@@ -1013,17 +1013,17 @@ function colorrange_from_data(; data, saturation, sensitivity, allpositive)
     cmax = Statistics.quantile(vec(maximum(data; dims=1)), saturation)
     cmin = Statistics.quantile(vec(minimum(data; dims=1)), 1 - saturation)
 
-    # The returned (lo, hi) should satisfy lo < hi in all cases to allow for a
-    # meaningful Makie.Colorbar.
+    # The returned pair (lo, hi) should be strictly ordered, lo < hi, for use in
+    # Makie.Colorbar
     if allpositive
         # Intensities are supposed to be non-negative in this branch, but might
-        # not be due to any of: User error, very small roundative around
-        # negative zero, or Gibbs ringing in a KPM calculation.
+        # not be due to any of: User error, very small round-off around negative
+        # zero, or Gibbs ringing in a KPM calculation.
         @assert 0 <= sensitivity < 1
-        if iszero(abs(cmax))
+        if cmax <= 0
             return (0, 1e-15)
         else
-            (sensitivity, 1) .* abs(cmax)
+            (sensitivity, 1) .* cmax
         end
     else
         cscale = max(abs(cmax), abs(cmin))

src/Measurements/MeasureSpec.jl

@@ -13,7 +13,7 @@ struct MeasureSpec{Op <: Union{Vec3, HermitianC64}, F, Ret}
     function MeasureSpec(observables::Array{Op, 5}, corr_pairs, combiner::F, formfactors; offsets=nothing) where {Op, F}
         # Lift return type of combiner function to type-level
         Ret = only(Base.return_types(combiner, (Vec3, Vector{ComplexF64})))
-        @assert isbitstype(Ret)
+        isbitstype(Ret) || error("Inferred data type $Ret is not `isbits`")
         # Create inner `nobs` dimension, if missing
         if isone(ndims(formfactors))
             formfactors = [ff for _ in axes(observables, 1), ff in formfactors]

src/Symmetry/Crystal.jl

@@ -84,7 +84,7 @@ end
 # Constructs a crystal from the complete list of atom positions `positions`,
 # representing fractions (between 0 and 1) of the lattice vectors `latvecs`.
 # All symmetry information is automatically inferred.
-function Crystal(latvecs, positions; types::Union{Nothing,Vector{String}}=nothing, symprec=1e-5)
+function Crystal(latvecs, positions; types::Union{Nothing, Vector{String}}=nothing, symprec=1e-5)
     print_crystal_warnings(latvecs, positions)
     latvecs = convert(Mat3, latvecs)
     positions = [convert(Vec3, p) for p in positions]
@@ -96,28 +96,16 @@ end
 
 
 # Builds a crystal by applying the symmetry operators for a given spacegroup
-# symbol.
-function Crystal(latvecs, positions, symbol::String; types::Union{Nothing,Vector{String}}=nothing, setting=nothing, symprec=1e-5)
+# (number or symbol).
+function Crystal(latvecs, positions, symbol::Union{Int, String}; types::Union{Nothing, Vector{String}}=nothing, setting=nothing, symprec=1e-5)
     print_crystal_warnings(latvecs, positions)
     latvecs = convert(Mat3, latvecs)
     positions = [convert(Vec3, p) for p in positions]
     if isnothing(types)
         types = fill("", length(positions))
     end
-    crystal_from_symbol(latvecs, positions, types, symbol; setting, symprec)
-end
 
-# Builds a crystal by applying symmetry operators for a given international
-# spacegroup number.
-function Crystal(latvecs, positions, spacegroup_number::Int; types::Union{Nothing,Vector{String}}=nothing, setting=nothing, symprec=1e-5)
-    print_crystal_warnings(latvecs, positions)
-    latvecs = convert(Mat3, latvecs)
-    positions = [convert(Vec3, p) for p in positions]
-    if isnothing(types)
-        types = fill("", length(positions))
-    end
-    symbol = string(spacegroup_number)
-    crystal_from_symbol(latvecs, positions, types, symbol; setting, symprec)
+    crystal_from_symbol(latvecs, positions, types, string(symbol); setting, symprec)
 end
 
 function print_crystal_warnings(latvecs, positions)

test/test_intensities_setup.jl

@@ -1,5 +1,6 @@
-# TODO: Optimize performance, perhaps via `unitary_irrep_for_rotation`. Runtime
-# is 1.1s on Sunny 0.7.
+# TODO: Investigate TestItemRunner slowdown. Runtime is 1.1s on Sunny 0.7,
+# mainly due to type inference. But the same code, compiled in a function from
+# the terminal, is a small fraction of a second.
 @testitem "Magnetization Observables" begin
     using LinearAlgebra