Remove collinear spin c-interface, which is now native in spglib (#924)

Author: mfherbst

Project.toml

@@ -96,7 +96,7 @@ Requires = "1"
 Roots = "2"
 SparseArrays = "1"
 SpecialFunctions = "2"
-Spglib = "0.8.5"
+Spglib = "0.9"
 StaticArrays = "1"
 Statistics = "1"
 TimerOutputs = "0.5.12"

src/symmetry.jl

@@ -64,36 +64,6 @@ function symmetry_operations(hall_number::Integer)
     [SymOp(W, w) for (W, w) in zip(Ws, ws)]
 end
 
-# Temporary workaround until Spglib.jl exports this function
-function spglib_get_symmetry_with_collinear_spin(cell::Spglib.SpglibCell, symprec=1e-5)
-    lattice, positions, atoms, spins = Spglib._unwrap_convert(cell)
-    num_atom = length(cell.magmoms)
-    # See https://github.com/spglib/spglib/blob/42527b0/python/spglib/spglib.py#L270
-    max_size = 96num_atom  # 96 = 48 × 2 since we have spins
-    rotations = Array{Cint,3}(undef, 3, 3, max_size)
-    translations = Matrix{Cdouble}(undef, 3, max_size)
-    equivalent_atoms = Vector{Cint}(undef, num_atom)
-    num_sym = @ccall Spglib.libsymspg.spg_get_symmetry_with_collinear_spin(
-        rotations::Ptr{Cint},
-        translations::Ptr{Cdouble},
-        equivalent_atoms::Ptr{Cint},
-        max_size::Cint,
-        lattice::Ptr{Cdouble},
-        positions::Ptr{Cdouble},
-        atoms::Ptr{Cint},
-        spins::Ptr{Cdouble},
-        num_atom::Cint,
-        symprec::Cdouble,
-    )::Cint
-    Spglib.check_error()
-    rotations = map(
-        SMatrix{3,3,Int32,9} ∘ transpose, eachslice(rotations[:, :, 1:num_sym]; dims=3)
-    )  # Remember to transpose, see https://github.com/singularitti/Spglib.jl/blob/8aed6e0/src/core.jl#L195-L198
-    translations = map(SVector{3,Float64}, eachcol(translations[:, 1:num_sym]))
-    return rotations, translations, equivalent_atoms
-end
-
-
 @doc raw"""
 Return the symmetries given an atomic structure with optionally designated magnetic moments
 on each of the atoms. The symmetries are determined using spglib.
@@ -119,9 +89,7 @@ on each of the atoms. The symmetries are determined using spglib.
         if spin_polarization == :none
             Spglib.get_symmetry(cell, tol_symmetry)
         elseif spin_polarization == :collinear
-            # rotations, translations, _ = Spglib.get_symmetry_with_collinear_spin(cell, tol_symmetry)
-            rotations, translations, _ = spglib_get_symmetry_with_collinear_spin(cell, tol_symmetry)
-            rotations, translations
+            Spglib.get_symmetry_with_collinear_spin(cell, tol_symmetry)
         end
     catch e
         if e isa Spglib.SpglibError