Made stephan happy :)

valence-labs · Mar 15, 2024 · 8b4253b · 8b4253b
1 parent 9f23613
commit 8b4253b
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/openqdc/datasets/base.py b/openqdc/datasets/base.py
@@ -273,10 +273,10 @@ def _precompute_E(self):
             linear_inter_E_std = np.nanstd(E_lin / self.data["n_atoms"][:, None], axis=0)
             statistics_dict.update(
                 {
-                    "regression": {
+                    "residual_regression": {
                         "energy": {"mean": np.atleast_2d(linear_E_mean), "std": np.atleast_2d(linear_E_std)}
                     },
-                    "per_atom_regression": {
+                    "per_atom_residual_regression": {
                         "energy": {"mean": np.atleast_2d(linear_inter_E_mean), "std": np.atleast_2d(linear_inter_E_std)}
                     },
                     "linear_regression_values": self.linear_e0s,
@@ -669,7 +669,7 @@ def get_statistics(self, normalization: str = "formation", return_none: bool = T
         Get the statistics of the dataset.
         normalization : str, optional
             Type of energy, by default "formation", must be one of ["formation", "total",
-            "regression", "per_atom_formation", "per_atom_regression"]
+            "residual_regression", "per_atom_formation", "per_atom_residual_regression"]
         return_none : bool, optional
             Whether to return None if the statistics for the forces are not available, by default True
             Otherwise, the statistics for the forces are set to 0.0

diff --git a/openqdc/utils/constants.py b/openqdc/utils/constants.py
@@ -12,8 +12,8 @@
     "formation",
     "total",
     "per_atom_formation",
-    "regression",
-    "per_atom_regression",
+    "residual_regression",
+    "per_atom_residual_regression",
 ]
 
 NOT_DEFINED = {