throw erros when rmin is no less than rmax

Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Mar 5, 2024 · d8fefb4 · d8fefb4
1 parent c765cdb
commit d8fefb4
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diff --git a/deepmd/dpmodel/utils/env_mat.py b/deepmd/dpmodel/utils/env_mat.py
@@ -17,6 +17,8 @@ def compute_smooth_weight(
     rmax: float,
 ):
     """Compute smooth weight for descriptor elements."""
+    if rmin >= rmax:
+        raise ValueError("rmin should be less than rmax.")
     min_mask = distance <= rmin
     max_mask = distance >= rmax
     mid_mask = np.logical_not(np.logical_or(min_mask, max_mask))

diff --git a/deepmd/pt/utils/preprocess.py b/deepmd/pt/utils/preprocess.py
@@ -228,6 +228,8 @@ def build_neighbor_list(
 
 def compute_smooth_weight(distance, rmin: float, rmax: float):
     """Compute smooth weight for descriptor elements."""
+    if rmin >= rmax:
+        raise ValueError("rmin should be less than rmax.")
     min_mask = distance <= rmin
     max_mask = distance >= rmax
     mid_mask = torch.logical_not(torch.logical_or(min_mask, max_mask))