atomate2.turbomole.jobs.base module

Definition of base turbomole job makers.

class atomate2.turbomole.jobs.base.BaseTurbomoleMaker(input_set_generator: ~atomate2.turbomole.sets.base.BaseTurbomoleInputGenerator, tm_exec: str, name: str = 'base turbomole job', command_options: list = <factory>, handlers: list = <factory>, validators: list = <factory>, output_cls_str: str = 'ScfOutput')

Bases: Maker

Base Turbomole job maker.

command_options: list

get_command_options()

Get the options for the Turbomole executable.

handlers: list

input_set_generator: BaseTurbomoleInputGenerator

make(prev_output=None)

Create the dscf job.

name: str = 'base turbomole job'

output_cls_str: str = 'ScfOutput'

tm_exec: str

validators: list