def create_randomized_configurations(mapfile,
infile,
random_seed,
numconf,
is_sorted):
"""
Parameters
----------
mapfile : String
Input file including mapping information.
infile : String
POSCAR filename.
"""
import json
from vasp.poscar import Poscar
from collections import OrderedDict
atoms = Poscar(infile).get_atoms()
with open(mapfile, "r") as f:
map_s2s = json.load(f, object_pairs_hook=OrderedDict)
order = create_order_of_symbols(map_s2s)
configuration_randomizer = ConfigurationRandomizer(
atoms=atoms,
map_s2s=map_s2s,
random_seed=random_seed,
)
for i in range(numconf):
atoms = configuration_randomizer.create_randomized_configuration()
filename = "RPOSCAR-{}".format(i + 1)
poscar = Poscar().set_atoms(atoms)
if is_sorted:
poscar.sort_by_symbols(order=order)
poscar.write(filename)
def write_cell_enlarged_ideal(self, filename):
poscar = Poscar()
poscar.set_atoms(self._enlarged_cell_average)
poscar.write(filename)
def write_cell_enlarged(self, filename):
poscar = Poscar()
poscar.set_atoms(self._enlarged_cell)
poscar.write(filename)
