def test_kp():
box = [[2.715, 2.715, 0], [0, 2.715, 2.715], [2.715, 0, 2.715]]
coords = [[0, 0, 0], [0.25, 0.25, 0.25]]
elements = ["Si", "Si"]
Si = Atoms(lattice_mat=box, coords=coords, elements=elements)
lattice_mat = Si.lattice_mat
kp = Kpoints3D().automatic_length_mesh(lattice_mat=lattice_mat, length=20)
td = kp.to_dict()
fd = Kpoints3D.from_dict(td)
sym = kp.high_symm_path(Si)._path
x, y = kp.interpolated_points(Si)
kpath = generate_kpath(kpath=[[0, 0, 0], [0, 0.5, 0.5]], num_k=5)
kps = generate_kgrid(grid=[5, 5, 5])
new_file, filename = tempfile.mkstemp()
kp.write_file(filename)
sym = kp.high_symm_path(s1)._path
sym = kp.high_symm_path(s2)._path
sym = kp.high_symm_path(s3)._path
sym = kp.high_symm_path(s4)._path
sym = kp.high_symm_path(s5)._path
sym = kp.high_symm_path(s6)._path
sym = kp.high_symm_path(s7)._path
assert (len(x), x[0][0], y[0], kpath[0][0], kps[0][0]) == (
166,
0,
"\Gamma",
0.0,
0.0,
)
kp = Kpoints3D().kpath(atoms=Si, unique_kp_only=True)
def from_dict(self, info={}):
"""Load the class from a dictionary."""
return VaspJob(
poscar=Poscar.from_dict(info["poscar"]),
kpoints=Kpoints.from_dict(info["kpoints"]),
incar=Incar.from_dict(info["incar"]),
potcar=Potcar.from_dict(info["potcar"]),
vasp_cmd=info["vasp_cmd"],
copy_files=info["copy_files"],
attempts=info["attempts"],
output_file=info["output_file"],
stderr_file=info["stderr_file"],
jobname=info["jobname"],
)