def __init__(
self,
tree_level=None,
level_entries=None,
skip_dirs_lst=None,
indiv_dir_lst=None, # <-----------------------------------------------
indiv_job_lst=None,
root_dir=".",
working_dir=".",
update_job_state=False,
load_dataframe=True,
):
"""Initialize Jobs_Manager instance.
Args:
tree_level:
level_entries:
skip_dirs_lst:
working_dir:
update_job_state:
load_dataframe:
TEMP TEMP
"""
#| - __init__
DFT_Jobs_Analysis.__init__(
self,
# # system=system,
# tree_level=tree_level,
# level_entries=level_entries,
# working_dir=working_dir,
# update_job_state=update_job_state,
# load_dataframe=load_dataframe,
tree_level=tree_level,
level_entries=level_entries,
skip_dirs_lst=skip_dirs_lst,
indiv_dir_lst=indiv_dir_lst,
indiv_job_lst=indiv_job_lst,
root_dir=root_dir,
working_dir=working_dir,
update_job_state=update_job_state,
load_dataframe=load_dataframe,
# dataframe_dir=None,
# job_type_class=None,
# folders_exist=None,
)
def __create_jobs_an__(self):
"""Create Jobs_Analysis instances for each step of workflow."""
# | - __create_jobs_an__
# print("PREPARING EXTENDED FOLDER SYSTEM") #PERM_PRINT
step_dir_names = self.step_dir_names
master_root_dir = self.root_dir
Jobs_Inst_list = []
for step in range(len(step_dir_names)):
step_num = step + 1
print("Initializing Job Instance: " + str(step_num)) # PERM_PRINT
# dir_struct_file = master_root_dir + "/" + step_dir_names[step] + \
# "/jobs_bin/dir_structure.json"
level_labels_tmp = self.tree_level_labels_list[step]
level_entries_tmp = self.tree_level_values_list[step]
indiv_dir_lst_tmp = self.indiv_dir_lst_list[step]
indiv_job_lst_tmp = self.indiv_job_lst_list[step]
JobsAn = DFT_Jobs_Analysis(
tree_level=level_labels_tmp,
level_entries=level_entries_tmp,
indiv_dir_lst=indiv_dir_lst_tmp,
indiv_job_lst=indiv_job_lst_tmp,
root_dir=master_root_dir,
working_dir=step_dir_names[step],
update_job_state=False,
load_dataframe=False,
)
Jobs_Inst_list.append(JobsAn)
return(Jobs_Inst_list)
dft_inst = DFT_Methods(
methods_to_run=[
"elec_energy",
"init_atoms",
"atoms_object",
"dft_params",
# "incar",
# "outcar"
],
DFT_code="QE",
)
Jobs = DFT_Jobs_Analysis(
indiv_dir_lst=dir_list,
working_dir=".",
folders_exist=True,
load_dataframe=False,
job_type_class=dft_inst,
)
#__|
df_all = Jobs.data_frame
df_m = Jobs.filter_early_revisions(Jobs.data_frame)
#| - Job Maintance
print(25 * "*")
tally = {"successes": 0, "failures": 0, "running": 0, "pending": 0}
for Job_i in Jobs.Job_list:
path_i = Job_i.full_path
import sys
import os
import pickle
import pandas as pd
pd.set_option("display.max_columns", None)
pd.set_option('display.max_rows', None)
# -
from dft_job_automat.job_analysis import DFT_Jobs_Analysis
Jobs = DFT_Jobs_Analysis(
update_job_state=False,
job_type_class=None,
load_dataframe=True,
root_dir='/mnt/c/Users/raul_desktop/Dropbox/01_norskov/04_comp_clusters/02_DATA/04_IrOx_surfaces_OER',
working_dir='/mnt/c/Users/raul_desktop/Dropbox/01_norskov/04_comp_clusters/02_DATA/04_IrOx_surfaces_OER',
dataframe_dir='/mnt/c/Users/raul_desktop/Dropbox/01_norskov/04_comp_clusters/02_DATA/04_IrOx_surfaces_OER/181226_new_job_df',
)
df = Jobs.filter_early_revisions(Jobs.data_frame)
df[df["bulk_system"] == "IrO3_battery"]
df[
(df["bulk_system"] == "IrO3_battery") & \
(df["surface_type"] == "a")
]
# +
def __init__(
self,
tree_level=None,
level_entries=None,
skip_dirs_lst=None,
indiv_dir_lst=None, # <-----------------------------------------------
indiv_job_lst=None,
root_dir=".",
working_dir=".",
update_job_state=False,
load_dataframe=True,
dataframe_dir=None,
job_type_class=None,
methods_to_run=None,
folders_exist=None,
parse_all_revisions=True,
):
"""Initialize Jobs_Manager instance.
Args:
tree_level:
level_entries:
skip_dirs_lst:
working_dir:
update_job_state:
load_dataframe:
TEMP TEMP
"""
# | - __init__
# | - __old__
# tree_level=None,
# level_entries=None,
# skip_dirs_lst=None,
# indiv_dir_lst=None, # <-----------------------------------------------
# indiv_job_lst=None,
# root_dir=".",
# working_dir=".",
# update_job_state=False,
# load_dataframe=True,
# dataframe_dir=dataframe_dir,
# job_type_class=job_type_class,
# methods_to_run=methods_to_run,
# folders_exist=folders_exist,
# parse_all_revisions=parse_all_revisions,
# __|
DFT_Jobs_Analysis.__init__(
self,
tree_level=tree_level,
level_entries=level_entries,
skip_dirs_lst=skip_dirs_lst,
indiv_dir_lst=indiv_dir_lst,
indiv_job_lst=indiv_job_lst,
root_dir=root_dir,
working_dir=working_dir,
update_job_state=update_job_state,
load_dataframe=load_dataframe,
dataframe_dir=dataframe_dir,
job_type_class=job_type_class,
methods_to_run=methods_to_run,
folders_exist=folders_exist,
parse_all_revisions=parse_all_revisions,
)
else:
out = None
return(out)
#__|
#__|
Jobs = DFT_Jobs_Analysis(
indiv_job_dict_lst=master_job_list,
working_dir="..",
folders_exist=True,
load_dataframe=False,
# job_type_class=dft_inst,
job_type_class=None,
parse_all_revisions=False,
methods_to_run=[
parse_info,
parse_out_for_mismatch,
]
)
df_all = Jobs.data_frame
df_m = Jobs.filter_early_revisions(Jobs.data_frame)
#__|
#| - __old__
# print(40 * "#")
#