atomate.common.firetasks package¶
Subpackages¶
Submodules¶
atomate.common.firetasks.glue_tasks module¶
atomate.common.firetasks.parse_outputs module¶
atomate.common.firetasks.run_calc module¶
-
class
atomate.common.firetasks.run_calc.
RunCommand
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Execute a command directly (no custodian).
- Required params:
- cmd (str): the name of the full executable to run. Supports env_chk.
- Optional params:
- expand_vars (str): Set to true to expand variable names in the cmd.
-
optional_params
= ['expand_vars']¶
-
required_params
= ['cmd']¶
-
run_task
(fw_spec)¶
-
class
atomate.common.firetasks.run_calc.
RunCustodianFromObjects
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Run VASP using custodian in a generic manner using built-in custodian objects
- Required params:
- jobs: ([Job]) - a list of custodian jobs to run handlers: ([ErrorHandler]) - a list of error handlers
- Optional params:
- validators: ([Validator]) - a list of Validators custodian_params ({}) - dict of all other custodian parameters
-
optional_params
= ['validators', 'custodian_params']¶
-
required_params
= ['jobs', 'handlers']¶
-
run_task
(fw_spec)¶