def test_vrun():
# print ('gapp',round(vrun.get_indir_gap,2))
assert (round(vrun.get_indir_gap[0], 2)) == (0.73)
assert (round(vrun.get_dir_gap, 2)) == (2.62)
vrun.get_bandstructure(kpoints_file_path=band_kp,plot=True)
assert (round(opt_vrun.get_dir_gap, 2)) == (2.62)
assert (vrun.total_dos[0][0]) == -8.1917
# TODO Serious issue: assert (opt_vrun.total_dos[0][0]) == -8.1917
assert (vrun.eigenvalues[0][0][0][0]) == -6.1917
assert (opt_vrun.eigenvalues[0][0][0][0]) == -6.1917
assert vrun.is_spin_polarized == True
assert opt_vrun.is_spin_polarized == False
assert vrun.is_spin_orbit == False
assert list(vrun.fermi_velocities[0]) == []
pdos1 = vrun.partial_dos_spdf
pdos2 = vrun.projected_atoms_spins_kpoints_bands
pdos3 = vrun.projected_spins_kpoints_bands
pdos4 = vrun.get_atom_resolved_dos(plot=True)
pdos5 = vrun.get_spdf_dos(plot=True)
td = vrun.to_dict()
fd = Vasprun.from_dict(td)
vrun_dm = Vasprun(
os.path.join(os.path.dirname(__file__), "JVASP-86924.xml")
)
fv = vrun_dm.fermi_velocities
assert round(fv[0][0], 2) == round(491630.23058338434, 2)
def get_wann_phonon(jid="JVASP-1002", factor=15.633302):
"""Download phonon WTBH if available."""
# Requires phonopy
from jarvis.io.phonopy.outputs import get_phonon_tb
fls = data("raw_files")
for i in fls["FD-ELAST"]:
if isinstance(i, dict):
if i["name"].split(".zip")[0] == jid:
r = requests.get(i["download_url"])
z = zipfile.ZipFile(io.BytesIO(r.content))
vrun_path = z.read("vasprun.xml").decode("utf-8")
fd, path = tempfile.mkstemp()
with os.fdopen(fd, "w") as tmp:
tmp.write(vrun_path)
vrun = Vasprun(path)
fc = vrun.phonon_data()["force_constants"]
atoms = vrun.all_structures[0]
# print(atoms)
# atoms = Atoms.from_poscar(pos)
# print(atoms)
fd, path = tempfile.mkstemp()
get_phonon_tb(fc=fc, atoms=atoms, out_file=path, factor=factor)
# cvn = Spacegroup3D(atoms).conventional_standard_structure
w = WannierHam(path)
return w, atoms
def test_solar():
v = Vasprun(vrun_path)
dirgap = v.get_dir_gap
indirgap = v.get_indir_gap[0]
en, abz = v.avg_absorption_coefficient
abz = abz * 100
eff_slme = SolarEfficiency().slme(
en, abz, indirgap, indirgap, plot_current_voltage=True
)
# print("SLME", 100 * eff)
eff_sq = SolarEfficiency().calculate_SQ(indirgap)
# print("SQ", 100 * eff)
assert (round(100 * eff_slme, 2), round(100 * eff_sq, 2)) == (33.23, 32.93)
def test_dfpt():
vrun = Vasprun(
os.path.join(os.path.dirname(__file__), "vasprun.xml.JVASP-39"))
out = Outcar(os.path.join(os.path.dirname(__file__), "OUTCAR.JVASP-39"))
bec = round(vrun.dfpt_data["born_charges"][0][0][0], 2)
eig = round(out.phonon_eigenvalues[2], 2)
ionic_pz, total_pz = out.piezoelectric_tensor
pz = total_pz[2][0]
assert (bec, eig, pz) == (2.52, 19.58, -0.26756)
# print (vrun.all_stresses)
assert vrun.all_stresses[0][0][0] == -14.79381147
assert vrun.all_forces[0][0][0] == 0
assert vrun.all_energies[0] == -24.86360178
assert vrun.all_structures[0].volume == 42.60334334259966
def test_download(jid="JVASP-1002"):
for i in fls["FD-ELAST"]:
if isinstance(i, dict):
if i["name"].split(".zip")[0] == jid:
print(i)
r = requests.get(i["download_url"])
z = zipfile.ZipFile(io.BytesIO(r.content))
vrun_path = z.read("vasprun.xml").decode("utf-8")
fd, path = tempfile.mkstemp()
with os.fdopen(fd, "w") as tmp:
tmp.write(vrun_path)
vrun = Vasprun(path)
fc = vrun.phonon_data()["force_constants"]
atoms = vrun.all_structures[0]
print(atoms)
# atoms = Atoms.from_poscar(pos)
print(atoms)
fd, path = tempfile.mkstemp()
get_phonon_tb(fc=fc, atoms=atoms, out_file=path)
cvn = Spacegroup3D(atoms).conventional_standard_structure
w = WannierHam(path)
# print ('atoms',atoms)
w.get_bandstructure_plot(atoms=atoms, yrange=[0, 550])
def workflow(self, generic_incar=""):
"""
Use for functional based high-throughput calculations.
This will converge k-points, cut-offs,
and then carry several property calculations.
Args:
mat : Poscar object
"""
job = JobFactory(
use_incar_dict=generic_incar.incar,
pot_type=generic_incar.pot_type,
vasp_cmd=self.vasp_cmd,
copy_files=self.copy_files,
attempts=self.attempts,
stderr_file=self.stderr_file,
output_file=self.output_file,
poscar=self.mat,
)
encut = job.converg_encut(mat=self.mat)
length = job.converg_kpoint(mat=self.mat)
energy, contcar_path = job.optimize_geometry(mat=self.mat,
encut=encut,
length=length)
optimized_mat = Poscar.from_file(contcar_path)
vrun = Vasprun(contcar_path.replace("CONTCAR", "vasprun.xml"))
chg_path = contcar_path.replace("CONTCAR", "CHGCAR")
nbands = int(vrun.all_input_parameters["NBANDS"])
enB, contcB = job.band_structure(
mat=optimized_mat,
encut=encut,
line_density=20,
nbands=2 * nbands,
copy_prev_chgcar=chg_path,
)
enL, contcL = job.loptics(mat=optimized_mat,
encut=encut,
nbands=2 * nbands,
length=length)
enM, contcM = job.mbj_loptics(mat=optimized_mat,
encut=encut,
nbands=2 * nbands,
length=length)
enE, contcE = job.elastic(mat=optimized_mat,
encut=encut,
nbands=2 * nbands,
length=length)
def test_ir():
vrun = Vasprun(
os.path.join(os.path.dirname(__file__), "vasprun.xml.JVASP-39"))
out = Outcar(os.path.join(os.path.dirname(__file__), "OUTCAR.JVASP-39"))
phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"]
vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"]
phonon_eigenvalues = out.phonon_eigenvalues
masses = vrun.dfpt_data["masses"]
born_charges = vrun.dfpt_data["born_charges"]
x, y = ir_intensity(
phonon_eigenvectors=phonon_eigenvectors,
phonon_eigenvalues=phonon_eigenvalues,
masses=masses,
born_charges=born_charges,
)
assert round(y[2], 2) == 0
def run_phonopy(path="MAIN-ELAST"):
"""Run phonopy."""
os.chdir(path)
try:
vrun = Vasprun(os.path.join(path, "vasprun.xml"))
atoms = vrun.all_structures[-1]
PhonopyInputs(atoms=atoms).generate_all_files()
cmd = "phonopy -p meshdos.conf"
os.system(cmd)
cmd = "phonopy -t meshdos.conf"
os.system(cmd)
cmd = "phonopy -p bandd.conf"
os.system(cmd)
cmd = "bandplot -o PBAND.png"
os.system(cmd)
except Exception as exp:
print("Cannot run phonopy. Check phonopy PATH and vasprun.", exp)
pass
def test_vrun():
# print ('gapp',round(vrun.get_indir_gap,2))
assert (round(vrun.get_indir_gap, 2)) == (0.73)
assert (round(vrun.get_dir_gap, 2)) == (2.62)
vrun.get_bandstructure(kpoints_file_path=band_kp)
assert (round(opt_vrun.get_dir_gap, 2)) == (2.62)
assert (vrun.total_dos[0][0]) == -8.1917
# TODO Serious issue: assert (opt_vrun.total_dos[0][0]) == -8.1917
assert (vrun.eigenvalues[0][0][0][0]) == -6.1917
assert (opt_vrun.eigenvalues[0][0][0][0]) == -6.1917
assert vrun.is_spin_polarized == True
assert opt_vrun.is_spin_polarized == False
assert vrun.is_spin_orbit == False
assert list(vrun.fermi_velocities[0]) == []
pdos1 = vrun.partial_dos_spdf
pdos2 = vrun.projected_atoms_spins_kpoints_bands
pdos3 = vrun.projected_spins_kpoints_bands
td = vrun.to_dict()
fd = Vasprun.from_dict(td)
def all_optb88vdw_props(self, mat=None):
"""
Use for OptB88vdW functional based high-throughput calculations.
This will converge k-points, cut-offs,
and then carry several property calculations.
Args:
mat : Poscar object
"""
optb88 = GenericIncars().optb88vdw()
job = JobFactory(use_incar_dict=optb88.incar, pot_type=optb88.pot_type)
encut = job.converg_encut(mat=mat)
length = job.converg_kpoint(mat=mat)
energy, contcar_path = job.optimize_geometry(mat=mat,
encut=encut,
length=length)
optimized_mat = Poscar.from_file(contcar_path)
vrun = Vasprun(contcar_path.replace("CONTCAR", "vasprun.xml"))
chg_path = contcar_path.replace("CONTCAR", "CHGCAR")
nbands = int(vrun.all_input_parameters["NBANDS"])
enB, contcB = job.band_structure(
mat=optimized_mat,
encut=encut,
line_density=20,
nbands=2 * nbands,
copy_prev_chgcar=chg_path,
)
enL, contcL = job.loptics(mat=optimized_mat,
encut=encut,
nbands=2 * nbands,
length=length)
enM, contcM = job.mbj_loptics(mat=optimized_mat,
encut=encut,
nbands=2 * nbands,
length=length)
enE, contcE = job.elastic(mat=optimized_mat,
encut=encut,
nbands=2 * nbands,
length=length)
def ir_intensity_phonopy(
run_dir=".",
vasprun="vasprun.xml",
BornFileName="BORN",
PoscarName="POSCAR",
ForceConstantsName="FORCE_CONSTANTS",
supercell=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
nac=True,
symprec=1e-5,
primitive=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
degeneracy_tolerance=1e-5,
vector=[0, 0, 0],
smoothen=False,
):
"""Calculate IR intensity using DFPT and phonopy."""
from phonopy import Phonopy
from phonopy.interface.vasp import read_vasp
from phonopy.file_IO import (
parse_BORN,
parse_FORCE_CONSTANTS,
)
import shutil
from phonopy.units import VaspToCm
# from phonopy.phonon.degeneracy import (
# degenerate_sets as get_degenerate_sets,
# )
# adapted from https://github.com/JaGeo/IR
# TODO: Make directory indepndent
cwd = os.getcwd()
print("Directory:", cwd)
os.chdir(run_dir)
if not os.path.exists(vasprun):
shutil.copy2(vasprun, "vasprun.xml")
cmd = str("phonopy --fc vasprun.xml")
os.system(cmd)
born_file = os.path.join(os.getcwd(), BornFileName)
cmd = str("phonopy-vasp-born > ") + str(born_file)
os.system(cmd)
from jarvis.io.vasp.outputs import Vasprun
v = Vasprun(vasprun)
strt = v.all_structures[0]
strt.write_poscar(PoscarName)
unitcell = read_vasp(PoscarName)
phonon = Phonopy(
unitcell,
supercell_matrix=supercell,
primitive_matrix=primitive,
factor=VaspToCm,
symprec=symprec,
)
natoms = phonon.get_primitive().get_number_of_atoms()
force_constants = parse_FORCE_CONSTANTS(filename=ForceConstantsName)
phonon.set_force_constants(force_constants)
masses = phonon.get_primitive().get_masses()
phonon.set_masses(masses)
BORN_file = parse_BORN(phonon.get_primitive(), filename=BornFileName)
BORN_CHARGES = BORN_file["born"]
# print ('born_charges2',BORN_CHARGES)
if nac:
phonon.set_nac_params(BORN_file)
frequencies, eigvecs = phonon.get_frequencies_with_eigenvectors(vector)
# frequencies=VaspToTHz*frequencies/VaspToCm
# x, y = ir_intensity(
# phonon_eigenvectors=np.real(eigvecs),
# phonon_eigenvalues=frequencies,
# masses=masses, #np.ones(len(masses)),
# born_charges=born_charges,
# smoothen=smoothen,
# )
NumberOfBands = len(frequencies)
EigFormat = {}
for alpha in range(NumberOfBands):
laufer = 0
for beta in range(natoms):
for xyz in range(0, 3):
EigFormat[beta, alpha, xyz] = eigvecs[laufer][alpha]
laufer = laufer + 1
Intensity = {}
intensities = []
for freq in range(len(frequencies)):
Intensity[freq] = 0
tmp = 0
for alpha in range(3):
asum = 0
for n in range(natoms):
for beta in range(3):
asum = asum + BORN_CHARGES[n, alpha, beta] * np.real(
EigFormat[n, freq, beta]
) / np.sqrt(masses[n])
tmp += asum
Intensity[freq] = Intensity[freq] + np.power(np.absolute(asum), 2)
intensities.append(Intensity[freq])
os.chdir(cwd)
return frequencies, intensities
os.path.dirname(__file__),
"..",
"..",
"io",
"vasp",
"vasprun.xml.JVASP-39",
)
dirc = os.path.join(
os.path.dirname(__file__),
"..",
"..",
"io",
"vasp",
)
vrun = Vasprun(vrun_file)
def test_ir():
phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"]
vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"]
phonon_eigenvalues = out.phonon_eigenvalues
masses = vrun.dfpt_data["masses"]
born_charges = vrun.dfpt_data["born_charges"]
x, y = ir_intensity(
phonon_eigenvectors=phonon_eigenvectors,
phonon_eigenvalues=phonon_eigenvalues,
masses=masses,
born_charges=born_charges,
)
print(max(y))
from jarvis.io.vasp.outputs import Vasprun, Outcar
from jarvis.analysis.phonon.ir import ir_intensity
import os
out = Outcar(
os.path.join(os.path.dirname(__file__), "..", "..", "io", "vasp",
"OUTCAR.JVASP-39"))
vrun = Vasprun(
os.path.join(os.path.dirname(__file__), "..", "..", "io", "vasp",
"vasprun.xml.JVASP-39"))
def test_ir():
phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"]
vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"]
phonon_eigenvalues = out.phonon_eigenvalues
masses = vrun.dfpt_data["masses"]
born_charges = vrun.dfpt_data["born_charges"]
x, y = ir_intensity(
phonon_eigenvectors=phonon_eigenvectors,
phonon_eigenvalues=phonon_eigenvalues,
masses=masses,
born_charges=born_charges,
)
assert x[0] == 713.8676686817399
from jarvis.analysis.thermodynamics.energetics import form_enp,get_twod_defect_energy import os from jarvis.io.vasp.outputs import Vasprun tmp_xml=os.path.join(os.path.dirname(__file__), "JVASP-667_C_C_c.xml") vrun=Vasprun(tmp_xml) def test_get_twod_defect_energy(): Ef=get_twod_defect_energy(vrun=vrun,jid="JVASP-667",atom="C") print (Ef) def test_form_enp(): atoms=vrun.all_structures[-1] total_energy=vrun.final_energy Ef=form_enp(atoms=atoms,total_energy=total_energy) print (Ef) #test_get_twod_defect_energy() #test_form_enp()
def compare_dft_wann(
self,
vasprun_path="",
energy_tol=0.75,
plot=True,
kp_labels_points=[],
kp_labels=[],
filename="compare.png",
):
"""Compare DFT and Wannier bands to check accuracy."""
vrun = Vasprun(vasprun_path)
kpoints = vrun.kpoints._kpoints
fermi = vrun.efermi
eigs_wan = self.band_structure_eigs(
kpath=kpoints, efermi=vrun.efermi
) # -fermi#[::-1]#.T
eigs_vrun = vrun.eigenvalues[0][:, :, 0] - fermi # [::-1]#.T
nbands = eigs_vrun.shape[1]
nwann = eigs_wan.shape[1]
info = {}
print(
"eigs.shape,eigs_vrun.shape",
eigs_wan.shape,
eigs_vrun.shape,
nbands,
nwann,
)
min_arr = []
erange = [-energy_tol, energy_tol]
for k in range(len(kpoints)):
for n in eigs_wan[k]:
diff_arr = []
if n > erange[0] and n < erange[1]:
for v in eigs_vrun[k]:
diff = abs(n - v)
diff_arr.append(diff)
if diff_arr != []:
tmp = np.min(diff_arr)
min_arr.append(tmp)
maxdiff = "na"
if min_arr != []:
# print ('min_arr',min_arr)
print("MAX diff", max(min_arr))
maxdiff = max(min_arr)
print("maxdiff", maxdiff)
if plot:
for i, ii in enumerate(eigs_wan.T):
plt.plot(ii, color="b")
for i, ii in enumerate(eigs_vrun.T):
plt.plot(ii, color="r")
plt.ylim([-energy_tol, energy_tol])
if kp_labels_points != [] and kp_labels != []:
plt.xticks(kp_labels_points, kp_labels)
plt.savefig(filename)
plt.close()
info["eigs_wan"] = list(eigs_wan.tolist())
info["eigs_vrun"] = list(eigs_vrun.tolist())
info["kp_labels_points"] = list(kp_labels_points)
info["kp_labels"] = kp_labels
info["maxdiff"] = maxdiff
info["efermi"] = fermi
# print (info)
return info # ,eigs_wan.T,eigs_vrun.T
def single_element_vrun():
vrun = Vasprun(
os.path.join(os.path.dirname(__file__), "vasprun.xml.JVASP-816")
)
p = vrun.partial_dos_spdf()
)
if not os.path.isdir(example_fold):
tar = tarfile.open(example_fold_tgz)
tar.extractall(example_fold)
tar.close()
vrun = Vasprun(
filename=os.path.join(
os.path.dirname(__file__),
"..",
"..",
"..",
"..",
"examples",
"vasp",
"SiOptb88",
"SiOptb88",
"MAIN-RELAX-bulk@mp_149",
"vasprun.xml",
)
)
band_vrun = Vasprun(
filename=os.path.join(
os.path.dirname(__file__),
"..",
"..",
"..",
"..",
"examples",
def runjob(self):
"""Provide main function for running a generic VASP calculation."""
# poscar=self.poscar
# incar=self.incar
# kpoints=self.kpoints
# copy_files=self.copy_files
# cwd = str(os.getcwd())
if self.jobname == "":
jobname = str(self.poscar.comment)
# job_dir = str(self.jobname)
run_file = (str(os.getcwd()) + str("/") + str(self.jobname) +
str(".json"))
run_dir = str(os.getcwd()) + str("/") + str(self.jobname)
if self.poscar.comment.startswith("Surf"):
[a, b, c] = self.kpoints.kpts[0]
# self.kpoints.kpts = [[a, b, 1]]
self.kpoints = Kpoints3D(kpoints=[[a, b, 1]])
try:
pol = self.poscar.atoms.check_polar
if pol:
COM = self.poscar.atoms.get_center_of_mass()
print("COM=", COM)
print("Found polar surface,setting dipole corrections")
self.incar.update({
"LDIPOL":
".TRUE.",
"IDIPOL":
3,
"ISYM":
0,
"DIPOL":
str(COM[0]) + str(" ") + str(COM[2]) + str(" ") +
str(COM[2]),
})
print(
"Polar surface encountered in run_job",
self.poscar.comment,
)
except Exception:
pass
wait = False
json_file = str(self.jobname) + str(".json")
print(
"json should be here=",
str(os.getcwd()) + str("/") + str(json_file),
)
print("json should be=", json_file, run_file, os.getcwd())
if os.path.exists(str(os.getcwd()) + str("/") + str(json_file)):
try:
data_cal = loadjson(
str(os.getcwd()) + str("/") + str(json_file))
tmp_outcar = (str(os.getcwd()) + str("/") +
str(json_file.split(".json")[0]) +
str("/OUTCAR"))
print("outcar is", tmp_outcar)
wait = Outcar(tmp_outcar).converged # True
print("outcar status", wait)
if wait:
f_energy = data_cal[0]["final_energy"]
contcar = (str(os.getcwd()) + str("/") +
str(json_file.split(".json")[0]) +
str("/CONTCAR"))
return f_energy, contcar
except Exception:
pass
attempt = 0
while not wait:
attempt = attempt + 1
if attempt == self.attempts:
wait = True
# print("Setting up POTCAR")
# if self.potcar is None:
# new_symb = list(set(self.poscar.atoms.elements))
# self.potcar = Potcar(elements=new_symb, pot_type=self.pot_type)
if not os.path.exists(run_dir):
print("Starting new job")
os.makedirs(run_dir)
os.chdir(run_dir)
self.poscar.write_file("POSCAR")
else:
os.chdir(run_dir)
if os.path.isfile("OUTCAR"):
try:
wait = Outcar(
"OUTCAR"
).converged # Vasprun("vasprun.xml").converged
# wait=Vasprun("vasprun.xml").converged
except Exception:
pass
try:
self.potcar.write_file("POTCAR")
print("FOUND OLD CONTCAR in", os.getcwd())
copy_cmd = str("cp CONTCAR POSCAR")
self.poscar.write_file("POSCAR")
# pos = Poscar.from_file("CONTCAR")
print("copy_cmd=", copy_cmd)
if ("ELAST" not in jobname
and "LEPSILON" not in jobname):
# Because in ELASTIC calculations
# structures are deformed
os.system(copy_cmd)
# time.sleep(3)
except Exception:
pass
self.incar.write_file("INCAR")
self.potcar.write_file("POTCAR")
self.kpoints.write_file("KPOINTS")
for i in self.copy_files:
print("copying", i)
shutil.copy2(i, "./")
self.run() # .wait()
print("Queue 1")
if os.path.isfile("OUTCAR"):
try:
wait = Outcar(
"OUTCAR").converged # Vasprun("vasprun.xml").converged
except Exception:
pass
print("End of the first loop", os.getcwd(), wait)
f_energy = "na"
# enp = "na"
contcar = str(os.getcwd()) + str("/") + str("CONTCAR")
final_str = Poscar.from_file(contcar).atoms
vrun = Vasprun("vasprun.xml")
f_energy = float(vrun.final_energy)
# enp = float(f_energy) / float(final_str.num_atoms)
# natoms = final_str.num_atoms
os.chdir("../")
if wait:
data_cal = []
data_cal.append({
"jobname": self.jobname,
"poscar": self.poscar.atoms.to_dict(),
"incar": self.incar.to_dict(),
"kpoints": self.kpoints.to_dict(),
"final_energy": (f_energy),
"contcar": final_str.to_dict(),
})
json_file = str(self.jobname) + str(".json")
f_json = open(json_file, "w")
f_json.write(json.dumps(data_cal))
f_json.close()
print("Wrote json file", f_energy)
return f_energy, contcar
def __init__(
self,
vasprun_path="",
dos_type="HISTO",
tmax=1300,
tgrid=50,
doping=[],
run_type="BOLTZ",
symprec=1e-2,
energy_grid=0.005,
lpfac=10,
energy_span_around_fermi=1.5,
energy=None,
struct=None,
intrans=None,
):
"""
Require following information.
energy: energy window.
struct: Atoms object.
intrans: name of intrans.
vasprun_path: path of vasprun file.
dos_type: type of densit of states.
tmax: maximum temperature.
tgrid: temperature grid.
doping: doping levels
run_type:
symprec: symmetry precision.
energy_grid: energy grid.
lpfac:
energy_span_around_fermi:
"""
self.energy = energy
self.struct = struct
self.intrans = intrans
self.vasprun_path = vasprun_path
self.vrun = Vasprun(filename=vasprun_path)
self.energy_grid = energy_grid
self.lpfac = lpfac
self.run_type = run_type
self.energy_span_around_fermi = energy_span_around_fermi
self.tmax = tmax
self.tgrid = tgrid
self.dos_type = dos_type
self.doping = doping
if self.doping == []:
for d in [1e16, 1e17, 1e18, 1e19, 1e20, 1e21]:
self.doping.extend([1 * d, 2.5 * d, 5 * d, 7.5 * d])
self.doping.append(1e22)
"vasp",
"SiOptb88",
)
if not os.path.isdir(example_fold):
tar = tarfile.open(example_fold_tgz)
tar.extractall(example_fold)
tar.close()
vrun = Vasprun(filename=os.path.join(
os.path.dirname(__file__),
"..",
"..",
"..",
"..",
"examples",
"vasp",
"SiOptb88",
"SiOptb88",
"MAIN-RELAX-bulk@mp_149",
"vasprun.xml",
))
band_vrun = Vasprun(filename=os.path.join(
os.path.dirname(__file__),
"..",
"..",
"..",
"..",
"examples",
"vasp",
"SiOptb88",