atomate2.turbomole.sets.core module#

Module defining core atomate2-turbomole input set generators.

class atomate2.turbomole.sets.core.DscfInputGenerator[source]#

Bases: TurbomoleInputGenerator

A class to generate Turbomole input sets.

get_input_set(prev_output=None) → TurbomoleInputSet[source]#

Generate a TurbomoleInputSet object.

TODO: what kind of file is prev_output?

class atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator(define_template: str | None = None, define_parameters: dict = <factory>, user_define_parameters_settings: dict = <factory>, user_datagroups_settings: dict = <factory>, use_system_charge: bool = True, use_system_multiplicity: bool = False)[source]#

Bases: BaseTurbomoleInputGenerator

A class to generate Turbomole input sets.

define_parameters: dict#

define_template: str | None = None#

get_input_set(system: MoleculeSystem | PeriodicSystem | Molecule | Structure, charge=None, unpaired_electrons=None) → DefineInputSet[source]#

Generate a DefineInputSet object.

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.

Return type:

a DefineInputSet object

TODO: can we use pydantic to make sure system is of the correct kind?

use_system_charge: bool = True#

use_system_multiplicity: bool = False#

user_datagroups_settings: dict#

user_define_parameters_settings: dict#

class atomate2.turbomole.sets.core.TurbomoleInputGenerator[source]#

Bases: BaseTurbomoleInputGenerator

A class to generate Turbomole input sets.

get_input_set(prev_output=None) → TurbomoleInputSet[source]#

Generate a TurbomoleInputSet object.

TODO: what kind of file is prev_output?