atomate2.turbomole.sets.base module

Module defining base atomate2-turbomole input set and generator.

class atomate2.turbomole.sets.base.BaseTurbomoleInputGenerator

Bases: InputGenerator

Base input generator for Turbolole.

class atomate2.turbomole.sets.base.DefineInputSet(inputs: dict[PathLike, str | InputFile] | None = None, **kwargs)

Bases: InputSet

A class to represent a set of Turbomole’s define inputs.

Instantiate an InputSet.

Parameters:

• inputs – The core mapping of filename: file contents that defines the InputSet data. This should be a dict where keys are filenames and values are InputFile objects or strings representing the entire contents of the file. If a value is not an InputFile object nor a str, but has a __str__ method, this str representation of the object will be written to the corresponding file. This mapping will become the .inputs attribute of the InputSet.

• **kwargs – Any kwargs passed will be set as class attributes e.g. InputSet(inputs={}, foo=’bar’) will make InputSet.foo == ‘bar’.

class atomate2.turbomole.sets.base.TurbomoleInputSet(inputs: dict[PathLike, str | InputFile] | None = None, **kwargs)

Bases: InputSet

A class to represent a set of Turbomole inputs.

Instantiate an InputSet.

Parameters:

• inputs – The core mapping of filename: file contents that defines the InputSet data. This should be a dict where keys are filenames and values are InputFile objects or strings representing the entire contents of the file. If a value is not an InputFile object nor a str, but has a __str__ method, this str representation of the object will be written to the corresponding file. This mapping will become the .inputs attribute of the InputSet.

• **kwargs – Any kwargs passed will be set as class attributes e.g. InputSet(inputs={}, foo=’bar’) will make InputSet.foo == ‘bar’.