schrodinger.tasks.cmdline module

schrodinger.tasks.cmdline.make_main(task_source: Union[type, Dict[str, type]], customizer_source: Union[Callable[[Dict[schrodinger.models.parameters.CompoundParam, schrodinger.tasks.cmdline._Argument]], None], Dict[str, Callable[[Dict[schrodinger.models.parameters.CompoundParam, schrodinger.tasks.cmdline._Argument]], None]]] = None, auto_write_output: bool = False) → Callable

Create a main function for running any combo task directly from the command line in-process (no job control). Example usage:

main = cmdline.make_main(CounterComboJobTask)

if __name__ == '__main__':
    main()

Alternatively, a dictionary of subparser names to task classes can be supplied, giving users the option to pick between different tasks to run:

task_dict = {
    'scaffold-search': ScaffoldSearchTask,
    'grafting': GraftingTask,
}
main = cmdline.make_main(task_dict)

if __name__ == '__main__':
    main()

Note

A subparser is automatically created for each task in the dictionary. They are named using the keys of the dictionary.

Parameters

• task_source – the source of combo task class(es) to use. Can be either a single combo task class or a dictionary mapping subparser names to task classes.

• customizer_source – An optional source of customizer functions to use when creating the argument parser. Can be either a single customizer function or a dictionary mapping subparser names to customizers.

• auto_write_output – Whether to automatically write the task output to files if possible. Turn off output writing if the task already writes output to files in the backend.

Returns

a main function

schrodinger.tasks.cmdline.make_get_job_spec_from_args(TaskClass, customizer_source: Union[Callable[[Dict[schrodinger.models.parameters.CompoundParam, schrodinger.tasks.cmdline._Argument]], None], Dict[str, Callable[[Dict[schrodinger.models.parameters.CompoundParam, schrodinger.tasks.cmdline._Argument]], None]]] = None)

Create a get_job_spec_from_args based on the specified task class. Example usage:

get_job_spec_from_args = cmdline.make_get_job_spec_from_args(CounterComboJobTask)

Note: task.job_config will not be populated to match the cmdline job flags

Parameters

• TaskClass – the ComboJobTask class to run under jobcontrol

• customizer_source – An optional source of customizer functions to use when creating the argument parser. Can be either a single customizer function or a dictionary mapping subparser names to customizers. This should be the same customizer function used in the corresponding make_main call.

Returns

a get_job_spec_from_args function