def get_magmoms_from_job(path_i):
"""
"""
#| - get_magmoms_from_job
incar_params = read_incar(path_i)
if incar_params is not None:
ispin_i = incar_params["ISPIN"]
path_i = os.path.join(path_i, "OUTCAR")
magmoms_i = None
if ispin_i == 2:
try:
atoms = io.read(path_i)
atoms_read_properly = True
except:
atoms_read_properly = False
if atoms_read_properly:
magmoms_i = atoms.get_magnetic_moments()
else:
magmoms_i = None
return (magmoms_i)
rev_num_im1 = rev_num_i - 1
prev_rev_dir = "../_" + str(rev_num_im1).zfill(2)
my_file = Path(prev_rev_dir)
if my_file.is_dir():
# directory exists
prev_rev_files_list = os.listdir(prev_rev_dir)
# Checking spin of previous calculation
path_i = os.path.join(prev_rev_dir, "INCAR")
my_file = Path(path_i)
prev_ispin = 1
if my_file.is_file():
prev_incar_dict = read_incar(prev_rev_dir, verbose=False)
prev_ispin = prev_incar_dict.get("ISPIN", None)
if ispin == 2 and prev_ispin == 1:
print("Job changed spin, so not copying WAVECAR")
else:
if "WAVECAR" in prev_rev_files_list:
wavecar_dir = os.path.join(prev_rev_dir, "WAVECAR")
from shutil import copyfile
copyfile(wavecar_dir, "./WAVECAR")
#__|
#| - Writing pre-DFT objects to file
out_data = dict(
atoms=atoms,
dft_calc_settings=dft_calc_settings,
def analyze_oszicar(path):
"""
"""
#| - analyze_oszicar
def ediff_conv_reached(df_scf, ediff=None):
"""
"""
#| - ediff_conv_reached
row_last = df_scf.iloc[-1]
# row_i = row_last
dE_i = row_last.dE
if np.abs(dE_i) < ediff:
# print("Last dE is less than ediff")
ediff_conv_reached = True
else:
# print("Last dE does not reach required ediff convergence")
ediff_conv_reached = False
return (ediff_conv_reached)
#__|
path_i = path
out_dict = parse_oszicar(vasp_dir=path_i)
if out_dict is not None:
#| - __temp__
ion_step_conv_dict = out_dict["ion_step_conv_dict"]
num_N_dict = out_dict["num_N_dict"]
N_tot = out_dict["N_tot"]
if N_tot is not None:
N_tot = int(N_tot)
# #########################################################
keys_list = list(ion_step_conv_dict.keys())
num_scf_cycles = len(keys_list)
# #########################################################
# Read INCAR file
incar_dict = read_incar(path_i)
if incar_dict is None:
ediff = 2E-5
else:
ediff = incar_dict["EDIFF"]
# #########################################################
# Checking last SCF cycle for convergence
# df_scf_last = ion_step_conv_dict[keys_list[-1]]
# ediff_conv_reached_last = ediff_conv_reached(df_scf_last, ediff=ediff)
if len(ion_step_conv_dict) > 0:
df_scf_last = ion_step_conv_dict[keys_list[-1]]
ediff_conv_reached_last = ediff_conv_reached(df_scf_last,
ediff=ediff)
else:
ediff_conv_reached_last = None
# #########################################################
# Checking ediff convergence of all scf cycles
ediff_conv_reached_dict = dict()
for key, df_scf_i in ion_step_conv_dict.items():
ediff_conv_reached_i = ediff_conv_reached(df_scf_i, ediff=ediff)
ediff_conv_reached_dict[key] = ediff_conv_reached_i
#| - Getting ratio of successful to unsuccessful scf runs
# ediff_conv_reached_dict = ion_step_conv_dict
# (list(ediff_conv_reached_dict.values()))
true_list = [
i for i in list(ediff_conv_reached_dict.values()) if i == True
]
num_true = len(true_list)
false_list = [
i for i in list(ediff_conv_reached_dict.values()) if i == False
]
num_false = len(false_list)
if num_false == 0:
true_false_ratio = 9999
else:
true_false_ratio = num_true / num_false
# If both num_true and num_false are 0, then just return None
if (num_true + num_false) > 0:
frac_true = num_true / (num_true + num_false)
frac_false = num_false / (num_true + num_false)
else:
frac_true = None
frac_false = None
#__|
# #########################################################
# Preparing out_dict
out_dict = dict(
ediff_conv_reached=ediff_conv_reached_last,
ediff_conv_reached_dict=ediff_conv_reached_dict,
num_scf_cycles=num_scf_cycles,
N_tot=N_tot,
true_false_ratio=true_false_ratio,
frac_true=frac_true,
frac_false=frac_false,
num_nonconv_scf=num_false,
num_conv_scf=num_true,
)
#__|
else:
# #########################################################
# Preparing out_dict
out_dict = dict(
ediff_conv_reached=None,
ediff_conv_reached_dict=None,
num_scf_cycles=None,
N_tot=None,
true_false_ratio=None,
num_nonconv_scf=None,
num_conv_scf=None,
)
return (out_dict)
if verbose:
print("running job")
# print("isjfdsi 000000 - - - - ")
# #################################################
job_err_out_i = parse_job_err(path_full_i, compenv=compenv_i)
# print("isjfdsi 11")
finished_i = parse_finished_file(path_full_i)
job_state_i = parse_job_state(path_full_i)
job_submitted_i = is_job_submitted(path_full_i)
job_started_i = is_job_started(path_full_i)
# print("isjfdsi 222")
isif_i = get_isif_from_incar(path_full_i)
num_steps = get_number_of_ionic_steps(path_full_i)
oszicar_anal = analyze_oszicar(path_full_i)
incar_params = read_incar(path_full_i, verbose=verbose)
irr_kpts = get_irr_kpts_from_outcar(path_full_i)
pickle_data = read_data_pickle(path_full_i)
# print("isjfdsi 333")
init_atoms = get_init_atoms(path_full_i)
final_atoms = get_final_atoms(path_full_i)
magmoms_i = get_magmoms_from_job(path_full_i)
data_dict_out_i = read_dir_data_dict(path_full_i)
forces_dict_out_i = get_forces_info(path_full_i)
# #################################################
# #################################################
data_dict_i.update(job_err_out_i)
data_dict_i.update(finished_i)
data_dict_i.update(job_state_i)