def test_runs_assimilate(self):
drone = VaspDrone(runs=["relax1", "relax2"])
doc = drone.assimilate(self.relax2)
oszicar2 = Oszicar(os.path.join(self.relax2, "OSZICAR.relax2.gz"))
outcar1 = Outcar(os.path.join(self.relax2, "OUTCAR.relax1.gz"))
outcar2 = Outcar(os.path.join(self.relax2, "OUTCAR.relax2.gz"))
outcar1 = outcar1.as_dict()
outcar2 = outcar2.as_dict()
run_stats1 = outcar1.pop("run_stats")
run_stats2 = outcar2.pop("run_stats")
self.assertEqual(len(doc["calcs_reversed"]), 2)
self.assertEqual(doc["composition_reduced"], {"Si": 1.0})
self.assertEqual(doc["composition_unit_cell"], {"Si": 2.0})
self.assertAlmostEqual(doc["output"]["energy"], oszicar2.ionic_steps[-1]["E0"])
self.assertEqual(doc["formula_pretty"], "Si")
self.assertEqual(doc["formula_anonymous"], "A")
self.assertEqual(
list(doc["calcs_reversed"][0]["input"].keys()),
list(doc["calcs_reversed"][1]["input"].keys()),
)
self.assertEqual(
list(doc["calcs_reversed"][0]["output"].keys()),
list(doc["calcs_reversed"][1]["output"].keys()),
)
self.assertEqual(
doc["calcs_reversed"][0]["output"]["energy"], doc["output"]["energy"]
)
self.assertEqual(
doc["run_stats"][doc["calcs_reversed"][0]["task"]["name"]], run_stats2
)
self.assertEqual(
doc["run_stats"][doc["calcs_reversed"][1]["task"]["name"]], run_stats1
)
self.assertEqual(doc["calcs_reversed"][0]["output"]["outcar"], outcar2)
self.assertEqual(doc["calcs_reversed"][1]["output"]["outcar"], outcar1)
def check(self):
try:
oszicar = Oszicar(self.output_filename)
if oszicar.final_energy > 0:
return True
except:
pass
return False
def check(self):
try:
oszicar = Oszicar(self.output_filename)
n = len(Poscar.from_file(self.input_filename).structure)
max_dE = max([s['dE'] for s in oszicar.ionic_steps[1:]]) / n
if max_dE > self.dE_threshold:
return True
except:
return False
def prep_ml_formation_energy(fileroot="."):
"""
writes .poscar and .energy files with index information for use in model training
Parameters
----------
"""
n = 100 # number of steps to sample
i = 0
for a in os.walk("."):
directory = a[0]
s_extension = "poscar"
e_extension = "energy"
prefix = "" # prefix for files, e.g. name of structure
# e.g. "[root]/[prefix][i].[poscar]" where i=1,2,...,n
try:
s_list = Xdatcar(directory + "/XDATCAR").structures
e_list = [
step["E0"]
for step in Oszicar(directory + "/OSZICAR").ionic_steps
]
if n < len(s_list) - 1:
# the idea here is to obtain a subset of n energies
# such that the energies are as evenly-spaced as possible
# we do this in energy-space not in relaxation-space
# because energies drop fast and then level off
idx_to_keep = []
fitting_data = np.array(
e_list)[:, np.newaxis] # kmeans expects 2D
kmeans_model = KMeans(n_clusters=n)
kmeans_model.fit(fitting_data)
cluster_centers = sorted(
kmeans_model.cluster_centers_.flatten())
for centroid in cluster_centers:
closest_idx = np.argmin(np.subtract(e_list, centroid)**2)
idx_to_keep.append(closest_idx)
idx_to_keep[-1] = len(e_list) - 1 # replace the last
idx_list = np.arange(len(s_list))
idx_batched = np.array_split(idx_list[:-1], n)
idx_kept = [batch[0] for batch in idx_batched]
idx_kept.append(idx_list[-1])
else:
idx_kept = np.arange(len(e_list))
for j, idx in enumerate(idx_kept):
filestem = str(j)
i2 = str(i)
s_filename = "{}/{}{}_{}.{}".format(fileroot, prefix, i2,
filestem, s_extension)
e_filename = "{}/{}{}_{}.{}".format(fileroot, prefix, i2,
filestem, e_extension)
s_list[idx].to(fmt="poscar", filename=s_filename)
with open(e_filename, "w") as f:
f.write(str(e_list[idx]))
i = i + 1
except:
print("noFile")
def prep_ml_formation_energy(calculation, fileroot='.'):
os.mkdir('formation_energy')
os.chdir('formation_energy')
urlo = ('http://2d' + calculation['path'][9:21] + '.org/' +
calculation['path'][22:] + '/OSZICAR')
fileo = urllib.request.urlopen(urlo)
urlx = ('http://2d' + calculation['path'][9:21] + '.org/' +
calculation['path'][22:] + '/XDATCAR')
filex = urllib.request.urlopen(urlx)
with open('OsZICAR', 'a') as oszicar:
for line in fileo:
decoded_line = line.decode("utf-8")
oszicar.write(decoded_line)
with open('XdATCAR', 'a') as xdatcar:
for line in filex:
decoded_line = line.decode("utf-8")
xdatcar.write(decoded_line)
n = 100 # number of steps to sample
s_extension = 'poscar'
e_extension = 'energy'
prefix = '' # prefix for files, e.g. name of structure
# e.g. "[root]/[prefix][i].[poscar]" where i=1,2,...,n
s_list = Xdatcar('XdATCAR').structures
e_list = [step['E0'] for step in Oszicar('OsZICAR').ionic_steps]
if n < len(s_list) - 1:
# the idea here is to obtain a subset of n energies
# such that the energies are as evenly-spaced as possible
# we do this in energy-space not in relaxation-space
# because energies drop fast and then level off
idx_to_keep = []
fitting_data = np.array(e_list)[:, np.newaxis] # kmeans expects 2D
kmeans_model = KMeans(n_clusters=n)
kmeans_model.fit(fitting_data)
cluster_centers = sorted(kmeans_model.cluster_centers_.flatten())
for centroid in cluster_centers:
closest_idx = np.argmin(np.subtract(e_list, centroid)**2)
idx_to_keep.append(closest_idx)
idx_to_keep[-1] = len(e_list) - 1 # replace the last
idx_list = np.arange(len(s_list))
idx_batched = np.array_split(idx_list[:-1], n)
idx_kept = [batch[0] for batch in idx_batched]
idx_kept.append(idx_list[-1])
else:
idx_kept = np.arange(len(e_list))
for j, idx in enumerate(idx_kept):
filestem = str(j)
s_filename = '{}/{}{}.{}'.format(fileroot, prefix, filestem,
s_extension)
e_filename = '{}/{}{}.{}'.format(fileroot, prefix, filestem,
e_extension)
s_list[idx].to(fmt='poscar', filename=s_filename)
with open(e_filename, 'w') as f:
f.write(str(e_list[idx]))
def check(self):
if self.wall_time:
run_time = datetime.datetime.now() - self.start_time
total_secs = run_time.total_seconds()
if not self.electronic_step_stop:
try:
# Intelligently determine time per ionic step.
o = Oszicar("OSZICAR")
nsteps = len(o.ionic_steps)
time_per_step = total_secs / nsteps
except Exception:
time_per_step = 0
else:
try:
# Intelligently determine approximate time per electronic
# step.
o = Oszicar("OSZICAR")
if len(o.ionic_steps) == 0:
nsteps = 0
else:
nsteps = sum(map(len, o.electronic_steps))
if nsteps > self.prev_check_nscf_steps:
steps_time = datetime.datetime.now() - \
self.prev_check_time
steps_secs = steps_time.total_seconds()
step_timing = self.buffer_time * ceil(
(steps_secs /
(nsteps - self.prev_check_nscf_steps)) /
self.buffer_time)
self.electronic_steps_timings.append(step_timing)
self.prev_check_nscf_steps = nsteps
self.prev_check_time = datetime.datetime.now()
time_per_step = max(self.electronic_steps_timings)
except Exception as ex:
time_per_step = 0
# If the remaining time is less than average time for 3 ionic
# steps or buffer_time.
time_left = self.wall_time - total_secs
if time_left < max(time_per_step * 3, self.buffer_time):
return True
return False
def check(self):
vi = VaspInput.from_directory(".")
nelm = vi["INCAR"].get("NELM", 60)
try:
oszicar = Oszicar(self.output_filename)
esteps = oszicar.electronic_steps
if len(esteps) > self.nionic_steps:
return all([len(e) == nelm
for e in esteps[-(self.nionic_steps + 1):-1]])
except:
pass
return False
def make_energy_mag_yamls():
filename_e = "../mp_atom_energy.yaml"
filename_m = "../mp_atom_mag.yaml"
try:
os.remove(filename_e)
except FileNotFoundError:
pass
try:
os.remove(filename_m)
except FileNotFoundError:
pass
energies = []
mags = []
for e in Element:
# Z(Pr) = 59, Z(Yb) = 70, Z(Pa) = 91, Z(No) = 102
if 59 <= e.Z <= 70 or 84 <= e.Z:
continue
if e == Element.Ti:
d = "algo_n/Ti_mag2"
elif e == Element.La:
d = "algo_n/La_mag1"
elif str(e) in [
"B", "P", "Ce", "Co", "Fe", "Ni", "Sb", "Si", "Tc", "Th"
]:
d = f"algo_n/{e}"
else:
d = f"algo_d/{e}"
o = Oszicar(Path(d) / "OSZICAR")
s = str(e) + ':'
energies.append(f"{s:<3} {o.final_energy:11.8f}")
mags.append(f"{s:<3} {abs(o.ionic_steps[-1]['mag']):5.2f}")
Path(filename_e).write_text("\n".join(energies))
Path(filename_m).write_text("\n".join(mags))
def correct(self):
backup(VASP_BACKUP_FILES | {self.output_filename})
actions = []
vi = VaspInput.from_directory(".")
if self.errors.intersection(["tet", "dentet"]):
actions.append({"dict": "INCAR",
"action": {"_set": {"ISMEAR": 0}}})
if "inv_rot_mat" in self.errors:
actions.append({"dict": "INCAR",
"action": {"_set": {"SYMPREC": 1e-8}}})
if "brmix" in self.errors:
# If there is not a valid OUTCAR already, increment
# error count to 1 to skip first fix
if self.error_count['brmix'] == 0:
try:
assert (Outcar(zpath(os.path.join(
os.getcwd(), "OUTCAR"))).is_stopped is False)
except:
self.error_count['brmix'] += 1
if self.error_count['brmix'] == 0:
# Valid OUTCAR - simply rerun the job and increment
# error count for next time
actions.append({"dict": "INCAR",
"action": {"_set": {"ISTART": 1}}})
self.error_count['brmix'] += 1
elif self.error_count['brmix'] == 1:
# Use Kerker mixing w/default values for other parameters
actions.append({"dict": "INCAR",
"action": {"_set": {"IMIX": 1}}})
self.error_count['brmix'] += 1
elif self.error_count['brmix'] == 2 and vi["KPOINTS"].style \
== Kpoints.supported_modes.Gamma:
actions.append({"dict": "KPOINTS",
"action": {"_set": {"generation_style":
"Monkhorst"}}})
actions.append({"dict": "INCAR",
"action": {"_unset": {"IMIX": 1}}})
self.error_count['brmix'] += 1
elif self.error_count['brmix'] in [2, 3] and vi["KPOINTS"].style \
== Kpoints.supported_modes.Monkhorst:
actions.append({"dict": "KPOINTS",
"action": {"_set": {"generation_style":
"Gamma"}}})
actions.append({"dict": "INCAR",
"action": {"_unset": {"IMIX": 1}}})
self.error_count['brmix'] += 1
if vi["KPOINTS"].num_kpts < 1:
all_kpts_even = all([
bool(n % 2 == 0) for n in vi["KPOINTS"].kpts[0]
])
print("all_kpts_even = {}".format(all_kpts_even))
if all_kpts_even:
new_kpts = (
tuple(n + 1 for n in vi["KPOINTS"].kpts[0]),)
print("new_kpts = {}".format(new_kpts))
actions.append({"dict": "KPOINTS", "action": {"_set": {
"kpoints": new_kpts
}}})
else:
actions.append({"dict": "INCAR",
"action": {"_set": {"ISYM": 0}}})
if vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({"dict": "KPOINTS",
"action": {
"_set": {"generation_style": "Gamma"}}})
# Based on VASP forum's recommendation, you should delete the
# CHGCAR and WAVECAR when dealing with this error.
if vi["INCAR"].get("ICHARG", 0) < 10:
actions.append({"file": "CHGCAR",
"action": {
"_file_delete": {'mode': "actual"}}})
actions.append({"file": "WAVECAR",
"action": {
"_file_delete": {'mode': "actual"}}})
if "zpotrf" in self.errors:
# Usually caused by short bond distances. If on the first step,
# volume needs to be increased. Otherwise, it was due to a step
# being too big and POTIM should be decreased. If a static run
# try turning off symmetry.
try:
oszicar = Oszicar("OSZICAR")
nsteps = len(oszicar.ionic_steps)
except:
nsteps = 0
if nsteps >= 1:
potim = float(vi["INCAR"].get("POTIM", 0.5)) / 2.0
actions.append(
{"dict": "INCAR",
"action": {"_set": {"ISYM": 0, "POTIM": potim}}})
elif vi["INCAR"].get("NSW", 0) == 0 \
or vi["INCAR"].get("ISIF", 0) in range(3):
actions.append(
{"dict": "INCAR", "action": {"_set": {"ISYM": 0}}})
else:
s = vi["POSCAR"].structure
s.apply_strain(0.2)
actions.append({"dict": "POSCAR",
"action": {"_set": {"structure": s.as_dict()}}})
# Based on VASP forum's recommendation, you should delete the
# CHGCAR and WAVECAR when dealing with this error.
if vi["INCAR"].get("ICHARG", 0) < 10:
actions.append({"file": "CHGCAR",
"action": {"_file_delete": {'mode': "actual"}}})
actions.append({"file": "WAVECAR",
"action": {"_file_delete": {'mode': "actual"}}})
if self.errors.intersection(["subspacematrix", "rspher",
"real_optlay", "nicht_konv"]):
s = vi["POSCAR"].structure
if len(s) < self.natoms_large_cell:
actions.append({"dict": "INCAR",
"action": {"_set": {"LREAL": False}}})
else:
# for large supercell, try an in-between option LREAL = True
# prior to LREAL = False
if self.error_count['real_optlay'] == 0:
# use real space projectors generated by pot
actions.append({"dict": "INCAR",
"action": {"_set": {"LREAL": True}}})
self.error_count['real_optlay'] += 1
elif self.error_count['real_optlay'] == 1:
actions.append({"dict": "INCAR",
"action": {"_set": {"LREAL": False}}})
self.error_count['real_optlay'] += 1
if self.errors.intersection(["tetirr", "incorrect_shift"]):
if vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({"dict": "KPOINTS",
"action": {
"_set": {"generation_style": "Gamma"}}})
if "rot_matrix" in self.errors:
if vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({"dict": "KPOINTS",
"action": {
"_set": {"generation_style": "Gamma"}}})
else:
actions.append({"dict": "INCAR",
"action": {"_set": {"ISYM": 0}}})
if "amin" in self.errors:
actions.append({"dict": "INCAR",
"action": {"_set": {"AMIN": "0.01"}}})
if "triple_product" in self.errors:
s = vi["POSCAR"].structure
trans = SupercellTransformation(((1, 0, 0), (0, 0, 1), (0, 1, 0)))
new_s = trans.apply_transformation(s)
actions.append({"dict": "POSCAR",
"action": {"_set": {"structure": new_s.as_dict()}},
"transformation": trans.as_dict()})
if "pricel" in self.errors:
actions.append({"dict": "INCAR",
"action": {"_set": {"SYMPREC": 1e-8, "ISYM": 0}}})
if "brions" in self.errors:
potim = float(vi["INCAR"].get("POTIM", 0.5)) + 0.1
actions.append({"dict": "INCAR",
"action": {"_set": {"POTIM": potim}}})
if "zbrent" in self.errors:
actions.append({"dict": "INCAR",
"action": {"_set": {"IBRION": 1}}})
actions.append({"file": "CONTCAR",
"action": {"_file_copy": {"dest": "POSCAR"}}})
if "too_few_bands" in self.errors:
if "NBANDS" in vi["INCAR"]:
nbands = int(vi["INCAR"]["NBANDS"])
else:
with open("OUTCAR") as f:
for line in f:
if "NBANDS" in line:
try:
d = line.split("=")
nbands = int(d[-1].strip())
break
except (IndexError, ValueError):
pass
actions.append({"dict": "INCAR",
"action": {"_set": {"NBANDS": int(1.1 * nbands)}}})
if "pssyevx" in self.errors:
actions.append({"dict": "INCAR", "action":
{"_set": {"ALGO": "Normal"}}})
if "eddrmm" in self.errors:
# RMM algorithm is not stable for this calculation
if vi["INCAR"].get("ALGO", "Normal") in ["Fast", "VeryFast"]:
actions.append({"dict": "INCAR", "action":
{"_set": {"ALGO": "Normal"}}})
else:
potim = float(vi["INCAR"].get("POTIM", 0.5)) / 2.0
actions.append({"dict": "INCAR",
"action": {"_set": {"POTIM": potim}}})
if vi["INCAR"].get("ICHARG", 0) < 10:
actions.append({"file": "CHGCAR",
"action": {"_file_delete": {'mode': "actual"}}})
actions.append({"file": "WAVECAR",
"action": {"_file_delete": {'mode': "actual"}}})
if "edddav" in self.errors:
if vi["INCAR"].get("ICHARG", 0) < 10:
actions.append({"file": "CHGCAR",
"action": {"_file_delete": {'mode': "actual"}}})
actions.append({"dict": "INCAR", "action":
{"_set": {"ALGO": "All"}}})
if "grad_not_orth" in self.errors:
if vi["INCAR"].get("ISMEAR", 1) < 0:
actions.append({"dict": "INCAR",
"action": {"_set": {"ISMEAR": "0"}}})
if "zheev" in self.errors:
if vi["INCAR"].get("ALGO", "Fast").lower() != "exact":
actions.append({"dict": "INCAR",
"action": {"_set": {"ALGO": "Exact"}}})
if "elf_kpar" in self.errors:
actions.append({"dict": "INCAR",
"action": {"_set": {"KPAR": 1}}})
if "rhosyg" in self.errors:
if vi["INCAR"].get("SYMPREC", 1e-4) == 1e-4:
actions.append({"dict": "INCAR",
"action": {"_set": {"ISYM": 0}}})
actions.append({"dict": "INCAR",
"action": {"_set": {"SYMPREC": 1e-4}}})
if "posmap" in self.errors:
actions.append({"dict": "INCAR",
"action": {"_set": {"SYMPREC": 1e-6}}})
VaspModder(vi=vi).apply_actions(actions)
return {"errors": list(self.errors), "actions": actions}
def correct(self):
backup(VASP_BACKUP_FILES | {self.output_filename})
actions = []
vi = VaspInput.from_directory(".")
if self.errors.intersection(["tet", "dentet"]):
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ISMEAR": 0
}
}
})
if "inv_rot_mat" in self.errors:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"SYMPREC": 1e-8
}
}
})
if "brmix" in self.errors:
if self.error_count['brmix'] == 0 and vi[
"KPOINTS"].style == Kpoints.supported_modes.Gamma:
actions.append({
"dict": "KPOINTS",
"action": {
"_set": {
"generation_style": "Monkhorst"
}
}
})
self.error_count['brmix'] += 1
elif self.error_count['brmix'] <= 1 and vi[
"KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({
"dict": "KPOINTS",
"action": {
"_set": {
"generation_style": "Gamma"
}
}
})
self.error_count['brmix'] += 1
if vi["KPOINTS"].num_kpts < 1:
all_kpts_even = all(
[bool(n % 2 == 0) for n in vi["KPOINTS"].kpts[0]])
print("all_kpts_even = {}".format(all_kpts_even))
if all_kpts_even:
new_kpts = (tuple(n + 1
for n in vi["KPOINTS"].kpts[0]), )
print("new_kpts = {}".format(new_kpts))
actions.append({
"dict": "KPOINTS",
"action": {
"_set": {
"kpoints": new_kpts
}
}
})
else:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ISYM": 0
}
}
})
if vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({
"dict": "KPOINTS",
"action": {
"_set": {
"generation_style": "Gamma"
}
}
})
# Based on VASP forum's recommendation, you should delete the
# CHGCAR and WAVECAR when dealing with this error.
actions.append({
"file": "CHGCAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
actions.append({
"file": "WAVECAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
if "zpotrf" in self.errors:
# Usually caused by short bond distances. If on the first step,
# volume needs to be increased. Otherwise, it was due to a step
# being too big and POTIM should be decreased.
try:
oszicar = Oszicar("OSZICAR")
nsteps = len(oszicar.ionic_steps)
except:
nsteps = 0
if nsteps >= 1:
potim = float(vi["INCAR"].get("POTIM", 0.5)) / 2.0
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ISYM": 0,
"POTIM": potim
}
}
})
else:
s = vi["POSCAR"].structure
s.apply_strain(0.2)
actions.append({
"dict": "POSCAR",
"action": {
"_set": {
"structure": s.as_dict()
}
}
})
# Based on VASP forum's recommendation, you should delete the
# CHGCAR and WAVECAR when dealing with this error.
actions.append({
"file": "CHGCAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
actions.append({
"file": "WAVECAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
if self.errors.intersection(
["subspacematrix", "rspher", "real_optlay"]):
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"LREAL": False
}
}
})
if self.errors.intersection(["tetirr", "incorrect_shift"]):
if vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({
"dict": "KPOINTS",
"action": {
"_set": {
"generation_style": "Gamma"
}
}
})
if "rot_matrix" in self.errors:
if vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
actions.append({
"dict": "KPOINTS",
"action": {
"_set": {
"generation_style": "Gamma"
}
}
})
else:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ISYM": 0
}
}
})
if "amin" in self.errors:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"AMIN": "0.01"
}
}
})
if "triple_product" in self.errors:
s = vi["POSCAR"].structure
trans = SupercellTransformation(((1, 0, 0), (0, 0, 1), (0, 1, 0)))
new_s = trans.apply_transformation(s)
actions.append({
"dict": "POSCAR",
"action": {
"_set": {
"structure": new_s.as_dict()
}
},
"transformation": trans.as_dict()
})
if "pricel" in self.errors:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"SYMPREC": 1e-8,
"ISYM": 0
}
}
})
if "brions" in self.errors:
potim = float(vi["INCAR"].get("POTIM", 0.5)) + 0.1
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"POTIM": potim
}
}
})
if "zbrent" in self.errors:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"IBRION": 1
}
}
})
if "too_few_bands" in self.errors:
if "NBANDS" in vi["INCAR"]:
nbands = int(vi["INCAR"]["NBANDS"])
else:
with open("OUTCAR") as f:
for line in f:
if "NBANDS" in line:
try:
d = line.split("=")
nbands = int(d[-1].strip())
break
except (IndexError, ValueError):
pass
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"NBANDS": int(1.1 * nbands)
}
}
})
if "pssyevx" in self.errors:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ALGO": "Normal"
}
}
})
if "eddrmm" in self.errors:
#RMM algorithm is not stable for this calculation
if vi["INCAR"].get("ALGO", "Normal") in ["Fast", "VeryFast"]:
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ALGO": "Normal"
}
}
})
else:
potim = float(vi["INCAR"].get("POTIM", 0.5)) / 2.0
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"POTIM": potim
}
}
})
actions.append({
"file": "CHGCAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
actions.append({
"file": "WAVECAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
if "edddav" in self.errors:
actions.append({
"file": "CHGCAR",
"action": {
"_file_delete": {
'mode': "actual"
}
}
})
actions.append({
"dict": "INCAR",
"action": {
"_set": {
"ALGO": "All"
}
}
})
VaspModder(vi=vi).apply_actions(actions)
return {"errors": list(self.errors), "actions": actions}
def process_killed_run(self, dir_name):
"""
Process a killed vasp run.
"""
fullpath = os.path.abspath(dir_name)
logger.info("Processing Killed run " + fullpath)
d = {"dir_name": fullpath, "state": "killed", "oszicar": {}}
for f in os.listdir(dir_name):
filename = os.path.join(dir_name, f)
if fnmatch(f, "INCAR*"):
try:
incar = Incar.from_file(filename)
d["incar"] = incar.as_dict()
d["is_hubbard"] = incar.get("LDAU", False)
if d["is_hubbard"]:
us = np.array(incar.get("LDAUU", []))
js = np.array(incar.get("LDAUJ", []))
if sum(us - js) == 0:
d["is_hubbard"] = False
d["hubbards"] = {}
else:
d["hubbards"] = {}
if d["is_hubbard"]:
d["run_type"] = "GGA+U"
elif incar.get("LHFCALC", False):
d["run_type"] = "HF"
else:
d["run_type"] = "GGA"
except Exception as ex:
print(str(ex))
logger.error(
"Unable to parse INCAR for killed run {}.".format(
dir_name))
elif fnmatch(f, "KPOINTS*"):
try:
kpoints = Kpoints.from_file(filename)
d["kpoints"] = kpoints.as_dict()
except:
logger.error(
"Unable to parse KPOINTS for killed run {}.".format(
dir_name))
elif fnmatch(f, "POSCAR*"):
try:
s = Poscar.from_file(filename).structure
comp = s.composition
el_amt = s.composition.get_el_amt_dict()
d.update({
"unit_cell_formula": comp.as_dict(),
"reduced_cell_formula": comp.to_reduced_dict,
"elements": list(el_amt.keys()),
"nelements": len(el_amt),
"pretty_formula": comp.reduced_formula,
"anonymous_formula": comp.anonymized_formula,
"nsites": comp.num_atoms,
"chemsys": "-".join(sorted(el_amt.keys()))
})
d["poscar"] = s.as_dict()
except:
logger.error(
"Unable to parse POSCAR for killed run {}.".format(
dir_name))
elif fnmatch(f, "POTCAR*"):
try:
potcar = Potcar.from_file(filename)
d["pseudo_potential"] = {
"functional": potcar.functional.lower(),
"pot_type": "paw",
"labels": potcar.symbols
}
except:
logger.error(
"Unable to parse POTCAR for killed run in {}.".format(
dir_name))
elif fnmatch(f, "OSZICAR"):
try:
d["oszicar"]["root"] = \
Oszicar(os.path.join(dir_name, f)).as_dict()
except:
logger.error(
"Unable to parse OSZICAR for killed run in {}.".format(
dir_name))
elif re.match("relax\d", f):
if os.path.exists(os.path.join(dir_name, f, "OSZICAR")):
try:
d["oszicar"][f] = Oszicar(
os.path.join(dir_name, f, "OSZICAR")).as_dict()
except:
logger.error("Unable to parse OSZICAR for killed "
"run in {}.".format(dir_name))
return d
volume_ref = entries[idx]['volume'] * scaling
df_bulk.Volume_ref[idx+1] = volume_ref
# save conventional unit cell
createFolder('results/bulk_models')
conv_struc.to(filename = "results/bulk_models/POSCAR_%s" % (formula))
conv_struc.to(filename = "results/bulk_models/%s.cif" % (formula))
"""
Import from my results
"""
file_path = '%03d_%s/2nd/' % (idx + 1.0, formula)
try:
oszicar = Oszicar(file_path + 'OSZICAR')
tot_E = oszicar.ionic_steps[-1]['F']
tot_mag = oszicar.ionic_steps[-1]['mag']
df_bulk.total_E[idx+1] = tot_E
df_bulk.tot_mag[idx+1] = tot_mag
v = Vasprun(file_path + 'vasprun.xml')
volume = v.as_dict()['output']['crystal']['lattice']['volume']
df_bulk.Volume[idx+1] = volume
df_bulk.Err_V_percent[idx+1] = (volume_ref - volume) / volume_ref * 100
el = v.as_dict()['elements']
el.remove('O')
df_bulk.Eg_ref[idx+1] = entries[idx]['band_gap']
df_bulk.Theoretical[idx+1] = entries[idx]['theoretical']
volume_ref = entries[idx]['volume'] * scaling
df_bulk.Volume_ref[idx+1] = volume_ref
# save conventional unit cell
createFolder('results/bulk_models')
conv_struc.to(filename = "results/bulk_models/POSCAR_%s" % (formula))
conv_struc.to(filename = "results/bulk_models/%s.cif" % (formula))
"""
Import from my results
"""
try:
oszicar = Oszicar('%03d_%s/2nd/OSZICAR' % (idx + 1.0, formula))
tot_E = oszicar.ionic_steps[-1]['F']
tot_mag = oszicar.ionic_steps[-1]['mag']
df_bulk.total_E[idx+1] = tot_E
df_bulk.tot_mag[idx+1] = tot_mag
v = Vasprun('%03d_%s/2nd/vasprun.xml' % (idx + 1.0, formula))
volume = v.as_dict()['output']['crystal']['lattice']['volume']
df_bulk.Volume[idx+1] = volume
df_bulk.Err_V_percent[idx+1] = (volume_ref - volume) / volume_ref * 100
el = v.as_dict()['elements']
el.remove('O')
import math
from pymatgen import Structure, Element
from pymatgen.io.vasp import Oszicar, Xdatcar, Vasprun
import os
import numpy as np
os.chdir('/home/jinho93/interface/lsmo-bto-pt/2.vaccum/baobao/up/again')
dat = Xdatcar('XDATCAR')
zicar = Oszicar('OSZICAR')
vrun = Vasprun('vasprun.xml')
energies = zicar.ionic_steps
selective = [
r.properties['selective_dynamics'][2] for r in vrun.final_structure.sites
]
output = []
ionic = vrun.ionic_steps
for s, e, ion in zip(dat.structures, energies, ionic):
sr = []
ti = []
z = []
for i in s.sites:
if i.specie == Element.O:
z.append(i.z)
elif i.specie == Element.Ti or i.specie == Element.Ti:
ti.append(i.z)
elif i.specie is Element.Ba or i.specie == Element.Ba:
sr.append(i.z)
arr_Sr = [x - y for x, y in zip(sorted(sr[1:]), sorted(z)[2::3])]
arr_Ti = [x - y for x, y in zip(sorted(ti), sorted(z)[1::3])]
if max(np.array(ion['forces'])[:, 2][selective]) < .2:
