Python Poscar.write_file Examples

Example #1

File: test_calphad.py Project: zishengz/jarvis

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)

Example #2

File: atoms.py Project: mengjun930/jarvis

    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)