throw errros if rmin is no less than rmax

deepmd/dpmodel/utils/env_mat.py

@@ -17,6 +17,8 @@
     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))

deepmd/pt/utils/preprocess.py

@@ -228,6 +228,8 @@
 
 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))