diff --git a/openqdc/datasets/io.py b/openqdc/datasets/io.py index c3bc064..d8f1120 100644 --- a/openqdc/datasets/io.py +++ b/openqdc/datasets/io.py @@ -22,6 +22,7 @@ def __init__( path: List[str], *, dataset_name: Optional[str] = None, + energy_type: Optional[str] = "regression", energy_unit: Optional[str] = "hartree", distance_unit: Optional[str] = "ang", level_of_theory: Optional[QmMethod] = None, @@ -41,6 +42,9 @@ def __init__( """ self.path = [path] if isinstance(path, str) else path self.__name__ = self.__class__.__name__ if dataset_name is None else dataset_name + self.recompute_statistics = True + self.refit_e0s = True + self.energy_type = energy_type self.__energy_unit__ = energy_unit self.__distance_unit__ = distance_unit self.__energy_methods__ = [PotentialMethod.NONE if not level_of_theory else level_of_theory]