atomistics.calculators.wrapper.as_task_dict_evaluator

atomistics.calculators.wrapper.as_task_dict_evaluator(calculate: SimpleEvaluator) → Callable[..., ResultsDict]

Takes a callable that acts on a single structure and a (string) list of tasks to and maps it to a function that operates on a task-list dictionary of structures, structure labels, and the same task list strings. Similarly, maps the output from a single dictionary of task-name-related-output-labels to a nested dictionary using both the output labels and the structure labels.

Parameters:

calculate (SimpleEvaluator) – The function that interprets structures into physical properties.

Returns:

The function operating on a different space.

Return type:

callable