fix dimension of output of mean_polarizability and std_polarizability

wolearyc · Sep 19, 2024 · dbf85d5 · dbf85d5
1 parent 9c4d578
commit dbf85d5
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/ramannoodle/polarizability/torch/dataset.py b/ramannoodle/polarizability/torch/dataset.py
@@ -185,7 +185,7 @@ def mean_polarizability(self) -> NDArray[np.float64]:
         :
             2D array with shape (3,3).
         """
-        return self._polarizabilities.mean(0, keepdim=True).clone().numpy()
+        return self._polarizabilities.mean(0).clone().numpy()
 
     @property
     def stddev_polarizability(self) -> NDArray[np.float64]:
@@ -196,7 +196,7 @@ def stddev_polarizability(self) -> NDArray[np.float64]:
         :
             2D array with shape (3,3).
         """
-        result = self._polarizabilities.std(0, unbiased=False, keepdim=True)
+        result = self._polarizabilities.std(0, unbiased=False)
         return result.clone().numpy()
 
     def scale_polarizabilities(

diff --git a/ramannoodle/polarizability/torch/gnn.py b/ramannoodle/polarizability/torch/gnn.py
@@ -451,8 +451,8 @@ def __init__(  # pylint: disable=too-many-arguments,too-many-instance-attributes
             raise ValueError(f"invalid size_edge_embedding: {size_edge_embedding} <= 0")
         if num_message_passes <= 0:
             raise ValueError(f"invalid num_message_passes: {num_message_passes} <= 0")
-        if gaussian_filter_start <= 0:
-            inequality = f"{gaussian_filter_start} <= 0"
+        if gaussian_filter_start < 0:
+            inequality = f"{gaussian_filter_start} < 0"
             raise ValueError(f"invalid gaussian_filter_start: {inequality}")
         if gaussian_filter_end <= gaussian_filter_start:
             inequality = f"{gaussian_filter_end} <= gaussian_filter_start"