Fix inv does not work for niggli_reduce & delaunay_reduce in Ju…

…lia <= v1.9

src/reduce.jl

@@ -32,10 +32,9 @@ function niggli_reduce(lattice::Lattice, symprec=1e-5)
 end
 function niggli_reduce(cell::Cell, symprec=1e-5)
     lattice = Lattice(cell)
-    new_lattice = niggli_reduce(lattice, symprec)
-    # Keeping cartesian coordinates, see #106
-    recip = inv(new_lattice) * lattice
-    new_positions = [recip * position for position in cell.positions]
+    new_lattice = Matrix(niggli_reduce(lattice, symprec))
+    𝐏⁻¹ = inv(new_lattice) * Matrix(lattice)  # Keep cartesian coordinates, see #106
+    new_positions = [𝐏⁻¹ * position for position in cell.positions]
     return Cell(new_lattice, new_positions, cell.atoms)
 end
 
@@ -73,9 +72,8 @@ function delaunay_reduce(lattice::Lattice, symprec=1e-5)
 end
 function delaunay_reduce(cell::Cell, symprec=1e-5)
     lattice = Lattice(cell)
-    new_lattice = delaunay_reduce(lattice, symprec)
-    # Keeping cartesian coordinates, see #106
-    recip = inv(new_lattice) * lattice
-    new_positions = [recip * position for position in cell.positions]
+    new_lattice = Matrix(delaunay_reduce(lattice, symprec))
+    𝐏⁻¹ = inv(new_lattice) * Matrix(lattice)  # Keep cartesian coordinates, see #106
+    new_positions = [𝐏⁻¹ * position for position in cell.positions]
     return Cell(new_lattice, new_positions, cell.atoms)
 end