Fix symbol order for PDF.to_chgcar. Fixes
@@ -227,7 +227,8 @@ class ProbabilityDensityAnalysis:
count = 1
VolinAu = self.structure.lattice.volume / 0.5291772083**3
- symbols = self.structure.symbol_set
+ syms = [site.specie.symbol for site in self.structure]
+ symbols = [a[0] for a in itertools.groupby(syms)]
natoms = [str(int(self.structure.composition[symbol])) for symbol in symbols]
init_fcoords = np.array(self.structure.frac_coords)
