fix(tf2): reject unsupported custom neighbor lists

deepmd/tf2/infer/deep_eval.py

@@ -213,6 +213,15 @@ def __init__(
     ) -> None:
         if not model_file.endswith(".savedmodeltf"):
             raise ValueError("TF2 backend only supports .savedmodeltf files")
+        if neighbor_list is not None:
+            # SavedModel lower calls accept extended tensors, but this wrapper
+            # does not yet connect the existing adapter and output fold-back
+            # helpers to an ASE Python neighbor-list object.
+            raise NotImplementedError(
+                "TF2 SavedModel inference does not support a custom ASE "
+                "neighbor_list; omit neighbor_list to use the SavedModel's "
+                "built-in neighbor-list builder"
+            )
         self.output_def = output_def
         self.model_path = model_file
         self.dp = TF2SavedModelWrapper(model_file)

source/tests/tf2/test_deep_eval.py

@@ -0,0 +1,32 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Tests for the TensorFlow 2 SavedModel inference adapter."""
+
+import os
+
+import pytest
+
+if os.environ.get("DP_TEST_TF2_ONLY") != "1":
+    pytest.skip(
+        "TF2 tests require DP_TEST_TF2_ONLY=1",
+        allow_module_level=True,
+    )
+
+from deepmd.dpmodel.output_def import (
+    FittingOutputDef,
+    ModelOutputDef,
+)
+from deepmd.tf2.infer.deep_eval import (
+    DeepEval,
+)
+
+
+def test_custom_neighbor_list_is_rejected_before_model_loading() -> None:
+    """A custom ASE neighbor list must not be accepted as a silent no-op."""
+    output_def = ModelOutputDef(FittingOutputDef([]))
+
+    with pytest.raises(NotImplementedError, match="custom ASE neighbor_list"):
+        DeepEval(
+            "sentinel.savedmodeltf",
+            output_def,
+            neighbor_list=object(),
+        )