matmethods.common.firetasks package

Submodules

matmethods.common.firetasks.glue_tasks module

class matmethods.common.firetasks.glue_tasks.PassCalcLocs(*args, **kwargs)

Bases: fireworks.core.firework.FireTaskBase

Passes the calc_locs key. Should be called in the same FireWork as a the calculation. This passes information about where the current run is located for the next FireWork.

Required params:
name: descriptive name for this calculation file/dir
Optional params:

filesystem: name of filesystem. Supports env_chk. defaults to None path: The path to the directory containing the calculation. defaults to

current working directory.
optional_params = [u'filesystem', u'path']
required_params = [u'name']
run_task(fw_spec)

matmethods.common.firetasks.parse_outputs module

class matmethods.common.firetasks.parse_outputs.ToDbTask(*args, **kwargs)

Bases: fireworks.core.firework.FireTaskBase

General task to enter data from a calculation into the database. Can use any drone to parse the current directory into the DB file to insert.

Required params:
drone (AbstractDrone): Drone to convert the data to dict mmdb (MMDb): MMDb object
Optional params:
db_file (str): path to file containing the database credentials. Supports env_chk.
Default: write data to JSON file (None).
calc_dir (str): path to dir (on current filesystem) that contains calculation output files.
Default: use current working directory.
calc_loc (str OR bool): if True will set most recent calc_loc. If str search for the most
recent calc_loc with the matching name

options (dict): dict of options to pass into the Drone additional_fields (dict): dict of additional fields to add

optional_params = [u'db_file', u'calc_dir', u'calc_loc', u'additional_fields', u'options']
required_params = [u'drone', u'mmdb']
run_task(fw_spec)

Module contents