def job_table(
self,
recursive=True,
columns=None,
all_columns=True,
sort_by="id",
full_table=False,
element_lst=None,
job_name_contains='',
):
"""
Access the job_table
Args:
recursive (bool): search subprojects [True/False] - default=True
columns (list): by default only the columns ['job', 'project', 'chemicalformula'] are selected, but the
user can select a subset of ['id', 'status', 'chemicalformula', 'job', 'subjob', 'project',
'projectpath', 'timestart', 'timestop', 'totalcputime', 'computer', 'hamilton',
'hamversion', 'parentid', 'masterid']
all_columns (bool): Select all columns - this overwrites the columns option.
sort_by (str): Sort by a specific column
full_table (bool): Whether to show the entire pandas table
element_lst (list): list of elements required in the chemical formular - by default None
job_name_contains (str): a string which should be contained in every job_name
Returns:
pandas.Dataframe: Return the result as a pandas.Dataframe object
"""
if not isinstance(self.db, FileTable):
return job_table(
database=self.db,
sql_query=self.sql_query,
user=self.user,
project_path=self.project_path,
recursive=recursive,
columns=columns,
all_columns=all_columns,
sort_by=sort_by,
full_table=full_table,
element_lst=element_lst,
job_name_contains=job_name_contains,
)
else:
return self.db.job_table(project=self.project_path,
recursive=recursive,
columns=columns,
all_columns=all_columns,
sort_by=sort_by,
max_colwidth=200,
full_table=full_table,
job_name_contains=job_name_contains)
def get_jobs_status(self, recursive=True, element_lst=None):
"""
Gives a overview of all jobs status.
Args:
recursive (bool): search subprojects [True/False] - default=True
element_lst (list): list of elements required in the chemical formular - by default None
Returns:
prints an overview of the job status.
"""
df = job_table(database=self.db, sql_query=self.sql_query, user=self.user, project_path=self.project_path,
recursive=recursive, all_columns=True, element_lst=element_lst)
return df['status'].value_counts()
def job_table(self, recursive=True, columns=None, all_columns=True, sort_by="id", element_lst=None):
"""
Access the job_table
Args:
recursive (bool): search subprojects [True/False] - default=True
columns (list): by default only the columns ['job', 'project', 'chemicalformula'] are selected, but the
user can select a subset of ['id', 'status', 'chemicalformula', 'job', 'subjob', 'project',
'projectpath', 'timestart', 'timestop', 'totalcputime', 'computer', 'hamilton',
'hamversion', 'parentid', 'masterid']
all_columns (bool): Select all columns - this overwrites the columns option.
sort_by (str): Sort by a specific column
element_lst (list): list of elements required in the chemical formular - by default None
Returns:
pandas.Dataframe: Return the result as a pandas.Dataframe object
"""
return job_table(database=self.db, sql_query=self.sql_query, user=self.user, project_path=self.project_path,
recursive=recursive, columns=columns, all_columns=all_columns, sort_by=sort_by,
element_lst=element_lst)