atomate2.turbomole.jobs.core module

Definition of core Turbomole job makers.

class atomate2.turbomole.jobs.core.DefineMaker(input_set_generator: ~atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator = <factory>, name: str = 'define')

Bases: Maker

Base maker for Turbomole’s define jobs.

define_timeout = 5

classmethod from_define_template(define_template, define_parameters=None)

Initialize the define maker using a define template.

input_set_generator: TurbomoleDefineInputGenerator

make(system, charge=None, unpaired_electrons=None)

Create define job for a given system.

Parameters:

• system – either a pymatgen Molecule or Structure or a turbomoleio MoleculeSystem or PeriodicSystem.

• charge – charge of the system.

• unpaired_electrons – number of unpaired electrons.

Returns:

• a jobflow Job to run define with the desired options for the given system,

• charge and number of unpaired electrons.

metric_options = (3, 2, 1, -1, -2, -3)

name: str = 'define'

run_define(define_input_set)

Run define.

update_datagroups_functional(datagroups, functional)

Update the datagroups and functional.

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

Bases: BaseTurbomoleMaker

Base maker for dscf jobs.

handlers: list

input_set_generator: BaseTurbomoleInputGenerator

name: str = 'dscf'

tm_exec: str = 'dscf'

validators: list

class atomate2.turbomole.jobs.core.JobexMaker(input_set_generator: ~atomate2.turbomole.sets.base.BaseTurbomoleInputGenerator = <factory>, tm_exec: str = 'jobex', name: str = 'jobex', command_options: list = <factory>, handlers: list = <factory>, validators: list = <factory>, output_cls_str: str = 'JobexOutput', max_cycles: int = 100)

Bases: BaseTurbomoleMaker

Base maker for jobex jobs.

command_options: list

get_command_options()

Get the options for the jobex executable.

handlers: list

input_set_generator: BaseTurbomoleInputGenerator

max_cycles: int = 100

name: str = 'jobex'

output_cls_str: str = 'JobexOutput'

tm_exec: str = 'jobex'

validators: list

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

Bases: BaseTurbomoleMaker

Base maker for ridft jobs.

handlers: list

input_set_generator: BaseTurbomoleInputGenerator

name: str = 'ridft'

tm_exec: str = 'ridft'

validators: list

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

Bases: BaseTurbomoleMaker

Base maker for riper jobs.

handlers: list

input_set_generator: BaseTurbomoleInputGenerator

name: str = 'riper'

tm_exec: str = 'riper'

validators: list