feat(show): add serialization-tree via DeepEval.serialize

deepmd/dpmodel/infer/deep_eval.py

@@ -406,6 +406,10 @@ def get_model_def_script(self) -> dict:
         """Get model definition script."""
         return json.loads(self.dp.get_model_def_script())
 
+    def serialize(self) -> dict[str, Any]:
+        model = self.dp
+        return model.serialize()
+
     def get_observed_types(self) -> dict:
         """Get observed types (elements) of the model during data statistics.
 

deepmd/entrypoints/show.py

@@ -4,6 +4,9 @@
     Any,
 )
 
+from deepmd.dpmodel.utils.serialization import (
+    Node,
+)
 from deepmd.infer.deep_eval import (
     DeepEval,
 )
@@ -136,3 +139,7 @@ def show(
                 observed_types = model.get_observed_types()
             log.info(f"Number of observed types: {observed_types['type_num']} ")
             log.info(f"Observed types: {observed_types['observed_type']} ")
+
+    if "serialization-tree" in ATTRIBUTES:
+        root = Node.deserialize(model.serialize())
+        log.info("Model serialization tree:\n" + str(root))

deepmd/infer/deep_eval.py

@@ -361,6 +361,16 @@ def get_model(self) -> Any:
             The model module implemented by the deep learning framework.
         """
 
+    @abstractmethod
+    def serialize(self) -> dict[str, Any]:
+        """Serialize the loaded model structure only.
+
+        Returns
+        -------
+        dict
+            Serialized model tree that can be consumed by ``Node.deserialize``.
+        """
+
 
 class DeepEval(ABC):
     """High-level Deep Evaluator interface.
@@ -404,6 +414,7 @@ def __init__(
         neighbor_list: Optional["ase.neighborlist.NewPrimitiveNeighborList"] = None,
         **kwargs: Any,
     ) -> None:
+        self.model_file = model_file
         self.deep_eval = DeepEvalBackend(
             model_file,
             self.output_def,
@@ -420,6 +431,10 @@ def __init__(
     def output_def(self) -> ModelOutputDef:
         """Returns the output variable definitions."""
 
+    def serialize(self) -> dict[str, Any]:
+        """Serialize the loaded model structure only."""
+        return self.deep_eval.serialize()
+
     def get_rcut(self) -> float:
         """Get the cutoff radius of this model."""
         return self.deep_eval.get_rcut()

deepmd/jax/infer/deep_eval.py

@@ -187,6 +187,16 @@ def get_ntypes_spin(self) -> int:
         """Get the number of spin atom types of this model."""
         return 0
 
+    def serialize(self) -> dict[str, Any]:
+        from deepmd.jax.utils.serialization import (
+            serialize_from_file,
+        )
+
+        data = serialize_from_file(self.model_path)
+        if "model" not in data:
+            raise RuntimeError("Serialized model data does not contain key 'model'.")
+        return data["model"]
+
     def eval(
         self,
         coords: np.ndarray,

deepmd/main.py

@@ -942,6 +942,7 @@ def main_parser() -> argparse.ArgumentParser:
             "fitting-net",
             "size",
             "observed-type",
+            "serialization-tree",
         ],
         nargs="+",
     )

deepmd/pd/infer/deep_eval.py

@@ -730,6 +730,12 @@ def get_model_def_script(self) -> dict:
         """Get model definition script."""
         return self.model_def_script
 
+    def serialize(self) -> dict[str, Any]:
+        model = (
+            self.dp.model["Default"] if isinstance(self.dp, ModelWrapper) else self.dp
+        )
+        return model.serialize()
+
     def get_model_size(self) -> dict:
         """Get model parameter count.
 

deepmd/pretrained/deep_eval.py

@@ -184,3 +184,6 @@ def get_ntypes_spin(self) -> int:
 
     def get_model(self) -> Any:
         return self._backend.get_model()
+
+    def serialize(self) -> dict[str, Any]:
+        return self._backend.serialize()

deepmd/pt/infer/deep_eval.py

@@ -702,6 +702,10 @@ def get_model_def_script(self) -> dict:
         """Get model definition script."""
         return self.model_def_script
 
+    def serialize(self) -> dict[str, Any]:
+        model = self.dp.model["Default"]
+        return model.serialize()
+
     def get_model_size(self) -> dict:
         """Get model parameter count.
 

deepmd/pt_expt/infer/deep_eval.py

@@ -665,6 +665,13 @@ def get_model_def_script(self) -> dict:
         """Get model definition script."""
         return self.metadata
 
+    def serialize(self) -> dict[str, Any]:
+        from deepmd.pt_expt.utils.serialization import (
+            serialize_from_file,
+        )
+
+        return serialize_from_file(self.model_path)
+
     def get_model(self) -> torch.nn.Module:
         """Get the exported model module.
 

deepmd/tf/infer/deep_eval.py

@@ -110,6 +110,7 @@ def __init__(
             input_map=input_map,
         )
         self.load_prefix = load_prefix
+        self.model_file = model_file
 
         # graph_compatable should be called after graph and prefix are set
         if not self._graph_compatable():
@@ -1121,6 +1122,22 @@ def get_model_def_script(self) -> dict:
         model_def_script = script.decode("utf-8")
         return json.loads(model_def_script)["model"]
 
+    def serialize(self) -> dict[str, Any]:
+        from deepmd.tf.model.model import (
+            Model,
+        )
+        from deepmd.tf.utils.graph import (
+            load_graph_def,
+        )
+
+        graph, graph_def = load_graph_def(str(self.model_file))
+
+        model_def_script = self.get_model_def_script()
+        model = Model(**model_def_script)
+        # important! must be called before serialize
+        model.init_variables(graph=graph, graph_def=graph_def)
+        return model.serialize()
+
     def get_model(self) -> "tf.Graph":
         """Get the TensorFlow graph.
 
@@ -1172,6 +1189,7 @@ def __init__(
             input_map=input_map,
         )
         self.load_prefix = load_prefix
+        self.model_file = model_file
 
         # graph_compatable should be called after graph and prefix are set
         if not self._graph_compatable():

source/tests/consistent/io/test_io.py

@@ -156,11 +156,12 @@ def test_deep_eval(self) -> None:
             if not backend.is_available():
                 continue
             reference_data = copy.deepcopy(self.data)
-            self.save_data_to_model(
-                prefix + backend.suffixes[suffix_idx], reference_data
-            )
-            deep_eval = DeepEval(prefix + backend.suffixes[suffix_idx])
+            model_file = prefix + backend.suffixes[suffix_idx]
+            self.save_data_to_model(model_file, reference_data)
+            deep_eval = DeepEval(model_file)
             self.assertIsInstance(deep_eval.get_model_def_script(), dict)
+            serialized_data = self.get_data_from_model(model_file)
+            np.testing.assert_equal(deep_eval.serialize(), serialized_data["model"])
             if deep_eval.get_dim_fparam() > 0:
                 fparam = np.ones((nframes, deep_eval.get_dim_fparam()))
             else:

source/tests/pt_expt/infer/test_deep_eval.py

@@ -109,6 +109,12 @@ def test_get_model_def_script(self) -> None:
         self.assertAlmostEqual(mds["rcut"], self.rcut)
         self.assertEqual(mds["sel"], list(self.sel))
 
+    def test_serialize_returns_model_tree(self) -> None:
+        data = self.dp.deep_eval.serialize()
+        self.assertEqual(data["@class"], self.model.serialize()["@class"])
+        self.assertEqual(data["type"], self.model.serialize()["type"])
+        self.assertEqual(data, serialize_from_file(self.tmpfile.name))
+
     def test_eval_consistency(self) -> None:
         """Test that DeepPot.eval gives same results as direct model forward."""
         rng = np.random.default_rng(GLOBAL_SEED)

source/tests/test_entrypoint_show_serialization_tree.py

@@ -0,0 +1,29 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import unittest
+from unittest.mock import (
+    patch,
+)
+
+from deepmd.entrypoints.show import (
+    show,
+)
+
+
+class TestShowSerializationTree(unittest.TestCase):
+    def test_serialization_tree_uses_deep_eval_model_payload(self) -> None:
+        with (
+            patch("deepmd.entrypoints.show.DeepEval") as mock_deep_eval,
+            patch("deepmd.entrypoints.show.Node.deserialize") as mock_deserialize,
+            patch("deepmd.entrypoints.show.log.info") as mock_log_info,
+        ):
+            model = mock_deep_eval.return_value
+            model.get_model_def_script.return_value = {"type_map": ["H", "O"]}
+            model.get_model_size.return_value = {}
+            model.serialize.return_value = {"@class": "MockModel"}
+            mock_deserialize.return_value = "ROOT"
+
+            show(INPUT="mock.pte", ATTRIBUTES=["serialization-tree"])
+
+            model.serialize.assert_called_once_with()
+            mock_deserialize.assert_called_once_with({"@class": "MockModel"})
+            mock_log_info.assert_any_call("Model serialization tree:\nROOT")