fixes to xyz

valence-labs · Apr 4, 2024 · 1f9bb94 · 1f9bb94
1 parent 955e787
commit 1f9bb94
Showing 1 changed file with 4 additions and 0 deletions.
diff --git 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]