enerzyme.tasks.calculator.get_calculator

enerzyme.tasks.calculator.get_calculator(model_dir: str, device: str = 'cuda', dtype: str = 'float64', model_config_path: str | None = None, calculator_patch: str | None = None, neighbor_list_type: str | None = 'full', Hartree_in_E: float = 1, internal_calculator_weight: float = 1.0, uncertainty_calculator_config: Dict[str, Any] | None = None, external_calculator: Calculator | None = None, external_calculator_config: Dict[str, Any] | None = None)