def test_cal():
box = [[2.715, 2.715, 0], [0, 2.715, 2.715], [2.715, 0, 2.715]]
coords = [[0, 0, 0], [0.25, 0.2, 0.25]]
elements = ["Si", "Si"]
atoms = Atoms(lattice_mat=box, coords=coords, elements=elements)
decorated_atoms, hall_number, wsymbols = get_selective_dyn_decorated_atoms(
atoms)
print(decorated_atoms)
p = Poscar(decorated_atoms)
p.write_file('POSCAR')
#p2 = Poscar.from_file('POSCAR')
#print (p2)
assert (wsymbols, hall_number) == (["i", "i"], 63)
def write_poscar(self, filename="POSCAR"):
"""Write POSCAR format file from Atoms object."""
from jarvis.io.vasp.inputs import Poscar
pos = Poscar(self)
pos.write_file(filename)