fix: don't distinguish nlist types in high model interfaces

It will be distinguished in the low interfaces anyway. Signed-off-by: Jinzhe Zeng <[email protected]>
njzjz · Nov 20, 2024 · b9f640b · b9f640b
1 parent 6039e0b
commit b9f640b
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Showing 3 changed files with 9 additions and 3 deletions.
diff --git a/deepmd/dpmodel/model/make_model.py b/deepmd/dpmodel/model/make_model.py
@@ -108,7 +108,9 @@ def model_call_from_call_lower(
         nloc,
         rcut,
         sel,
-        distinguish_types=not mixed_types,
+        # types will be distinguished in the lower interface,
+        # so it doesn't need to be distinguished here
+        distinguish_types=False,
     )
     extended_coord = extended_coord.reshape(nframes, -1, 3)
     model_predict_lower = call_lower(

diff --git a/deepmd/jax/jax2tf/make_model.py b/deepmd/jax/jax2tf/make_model.py
@@ -90,7 +90,9 @@ def model_call_from_call_lower(
         nloc,
         rcut,
         sel,
-        distinguish_types=not mixed_types,
+        # types will be distinguished in the lower interface,
+        # so it doesn't need to be distinguished here
+        distinguish_types=False,
     )
     extended_coord = extended_coord.reshape(nframes, -1, 3)
     model_predict_lower = call_lower(

diff --git a/deepmd/pt/model/model/make_model.py b/deepmd/pt/model/model/make_model.py
@@ -175,7 +175,9 @@ def forward_common(
                 atype,
                 self.get_rcut(),
                 self.get_sel(),
-                mixed_types=self.mixed_types(),
+                # types will be distinguished in the lower interface,
+                # so it doesn't need to be distinguished here
+                mixed_types=False,
                 box=bb,
             )
             model_predict_lower = self.forward_common_lower(