예제 #1
0
 def write_cell_enlarged_ideal(self, filename):
     poscar = Poscar()
     poscar.set_atoms(self._enlarged_cell_average)
     poscar.write(filename)
예제 #2
0
 def write_cell_enlarged(self, filename):
     poscar = Poscar()
     poscar.set_atoms(self._enlarged_cell)
     poscar.write(filename)