throw errros if rmin is no less than rmax (#3393)

when rmin==rmax, the previous implementation of compute_smooth_weight
will give all nan. In theory, it should not happen.

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

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))

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))

source/tests/common/dpmodel/test_linear_atomic_model.py

@@ -40,8 +40,8 @@ def test_pairwise(self, mock_loadtxt):
         nlist = np.array([[[1], [-1]]])
 
         ds = DescrptSeA(
-            rcut=0.3,
-            rcut_smth=0.4,
+            rcut_smth=0.3,
+            rcut=0.4,
             sel=[3],
         )
         ft = InvarFitting(
@@ -122,8 +122,8 @@ def setUp(self, mock_loadtxt):
             ],
             dtype=int,
         ).reshape([1, self.nloc, sum(self.sel)])
-        self.rcut = 0.4
-        self.rcut_smth = 2.2
+        self.rcut_smth = 0.4
+        self.rcut = 2.2
 
         file_path = "dummy_path"
         mock_loadtxt.return_value = np.array(

source/tests/pt/model/test_linear_atomic_model.py

@@ -56,8 +56,8 @@ def test_pairwise(self, mock_loadtxt):
         nlist = torch.tensor([[[1], [-1]]], device=env.DEVICE)
 
         ds = DescrptSeA(
-            rcut=0.3,
-            rcut_smth=0.4,
+            rcut_smth=0.3,
+            rcut=0.4,
             sel=[3],
         ).to(env.DEVICE)
         ft = InvarFitting(