fix deprecated pymatgen API
@@ -167,7 +167,7 @@ class IDPPSolver:
for site, cart_coords in zip(self.structures[ni + 1], coords[ni + 1]):
new_site = PeriodicSite(
- site.species_and_occu, coords=cart_coords,
+ site.species, coords=cart_coords,
lattice=site.lattice, coords_are_cartesian=True,
properties=site.properties)
new_sites.append(new_site)
