def test_inputs():
p = Poscar.from_file(pos)
print(p)
td = p.to_dict()
print("td is:", td)
fd = Poscar.from_dict(td)
new_file, filename = tempfile.mkstemp()
p.write_file(filename)
i = Incar.from_file(inc)
i.update({"ENCUT": 1000})
assert (round(p.atoms.density, 2), i.to_dict()["ISIF"]) == (2.25, "3")
f = open(pos, "r")
lines = f.read()
f.close()
p = Poscar.from_string(lines)
assert (round(p.atoms.density, 2), i.to_dict()["ISIF"]) == (2.25, "3")
d = i.to_dict()
ii = Incar.from_dict(d)
pot = os.path.join(
os.path.dirname(__file__), "POT_GGA_PAW_PBE", "Xe", "POTCAR",
)
potc = IndividualPotcarData.from_file(pot)
print(potc)
os.environ["JARVIS_VASP_PSP_DIR"] = os.path.join(os.path.dirname(__file__))
new_file, filename = tempfile.mkstemp()
pot = Potcar(elements=["Xe"])
td = pot.to_dict()
fd = Potcar.from_dict(td)
print(pot)
pot.write_file(filename)
def from_dict(self, d={}):
"""Load from dictionary."""
job = JobFactory(
use_incar_dict=d["use_incar_dict"],
pot_type=d["pot_type"],
vasp_cmd=d["vasp_cmd"],
copy_files=d["copy_files"],
attempts=d["attempts"],
stderr_file=d["stderr_file"],
output_file=d["output_file"],
poscar=Poscar.from_dict(d["poscar"]),
)
return job
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"],
)