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 read_file(self):
"""Read CHGCAR."""
f = open(self.filename, "r")
lines = f.read()
f.close()
self.atoms = Poscar.from_string(lines).atoms
volume = self.atoms.volume
text = lines.splitlines()
ng_line = text[self.atoms.num_atoms + 9]
ng = [int(j) for j in ng_line.split()]
self.dim = np.array(ng)
found = self.atoms.num_atoms + 8
nsets = 0
for i in text:
if "augmentation occupancies 1 " in i:
nsets = nsets + 1
self.nsets = nsets
if self.is_spin_orbit():
ValueError("Not implemeted for spin-orbit calculations yet")
# print ('nsets=',nsets)
start = found + 2
ngs = int(ng[0] * ng[1] * ng[2])
if ngs % 5 == 0:
nlines = int(ngs / 5.0)
else:
nlines = int(ngs / 5.0) + 1
end = nlines + start # +1
for ii, i in enumerate(text):
if text[ii] == ng_line:
start = ii + 1
end = start + nlines
chg = self.chg_set(text, start, end, volume, ng)
self.chg.append(chg)
self.chg = np.array(self.chg)