fix: model check assumes __call__ as the forward method (#3136)

- add `__call__` method for `NativeOP`. 
- adapt UTs accordingly.

Co-authored-by: Han Wang <[email protected]>

Author: wanghan-iapcm

deepmd_utils/model_format/__init__.py

@@ -2,6 +2,7 @@
 from .common import (
     DEFAULT_PRECISION,
     PRECISION_DICT,
+    NativeOP,
 )
 from .env_mat import (
     EnvMat,
@@ -34,6 +35,7 @@
     "NativeLayer",
     "NativeNet",
     "NetworkCollection",
+    "NativeOP",
     "load_dp_model",
     "save_dp_model",
     "traverse_model_dict",

deepmd_utils/model_format/common.py

@@ -22,3 +22,7 @@ class NativeOP(ABC):
     def call(self, *args, **kwargs):
         """Forward pass in NumPy implementation."""
         raise NotImplementedError
+
+    def __call__(self, *args, **kwargs):
+        """Forward pass in NumPy implementation."""
+        return self.call(*args, **kwargs)

deepmd_utils/model_format/output_def.py

@@ -27,7 +27,7 @@ def model_check_output(cls):
 
     Two methods are assumed to be provided by the Model:
     1. Model.output_def that gives the output definition.
-    2. Model.forward that defines the forward path of the model.
+    2. Model.__call__ that defines the forward path of the model.
 
     """
 
@@ -40,12 +40,12 @@ def __init__(
             super().__init__(*args, **kwargs)
             self.md = cls.output_def(self)
 
-        def forward(
+        def __call__(
             self,
             *args,
             **kwargs,
         ):
-            ret = cls.forward(self, *args, **kwargs)
+            ret = cls.__call__(self, *args, **kwargs)
             for kk in self.md.keys_outp():
                 dd = self.md[kk]
                 check_var(ret[kk], dd)
@@ -66,7 +66,7 @@ def fitting_check_output(cls):
 
     Two methods are assumed to be provided by the Fitting:
     1. Fitting.output_def that gives the output definition.
-    2. Fitting.forward defines the forward path of the fitting.
+    2. Fitting.__call__ defines the forward path of the fitting.
 
     """
 
@@ -79,12 +79,12 @@ def __init__(
             super().__init__(*args, **kwargs)
             self.md = cls.output_def(self)
 
-        def forward(
+        def __call__(
             self,
             *args,
             **kwargs,
         ):
-            ret = cls.forward(self, *args, **kwargs)
+            ret = cls.__call__(self, *args, **kwargs)
             for kk in self.md.keys():
                 dd = self.md[kk]
                 check_var(ret[kk], dd)

source/tests/test_output_def.py

@@ -6,6 +6,7 @@
 from deepmd_utils.model_format import (
     FittingOutputDef,
     ModelOutputDef,
+    NativeOP,
     OutputVariableDef,
     fitting_check_output,
     model_check_output,
@@ -91,14 +92,14 @@ def test_model_decorator(self):
         nloc = 3
 
         @model_check_output
-        class Foo:
+        class Foo(NativeOP):
             def output_def(self):
                 defs = [
                     OutputVariableDef("energy", [1], True, True),
                 ]
                 return ModelOutputDef(FittingOutputDef(defs))
 
-            def forward(self):
+            def call(self):
                 return {
                     "energy": np.zeros([nf, nloc, 1]),
                     "energy_redu": np.zeros([nf, 1]),
@@ -107,21 +108,24 @@ def forward(self):
                 }
 
         ff = Foo()
-        ff.forward()
+        ff()
 
     def test_model_decorator_keyerror(self):
         nf = 2
         nloc = 3
 
         @model_check_output
-        class Foo:
+        class Foo(NativeOP):
+            def __init__(self):
+                super().__init__()
+
             def output_def(self):
                 defs = [
                     OutputVariableDef("energy", [1], True, True),
                 ]
                 return ModelOutputDef(FittingOutputDef(defs))
 
-            def forward(self):
+            def call(self):
                 return {
                     "energy": np.zeros([nf, nloc, 1]),
                     "energy_redu": np.zeros([nf, 1]),
@@ -130,15 +134,15 @@ def forward(self):
 
         ff = Foo()
         with self.assertRaises(KeyError) as context:
-            ff.forward()
+            ff()
             self.assertIn("energy_derv_r", context.exception)
 
     def test_model_decorator_shapeerror(self):
         nf = 2
         nloc = 3
 
         @model_check_output
-        class Foo:
+        class Foo(NativeOP):
             def __init__(
                 self,
                 shape_rd=[nf, 1],
@@ -152,7 +156,7 @@ def output_def(self):
                 ]
                 return ModelOutputDef(FittingOutputDef(defs))
 
-            def forward(self):
+            def call(self):
                 return {
                     "energy": np.zeros([nf, nloc, 1]),
                     "energy_redu": np.zeros(self.shape_rd),
@@ -161,56 +165,56 @@ def forward(self):
                 }
 
         ff = Foo()
-        ff.forward()
+        ff()
         # shape of reduced energy
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape_rd=[nf, nloc, 1])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape_rd=[nf, 2])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)
         # shape of dr
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape_dr=[nf, nloc, 1])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape_dr=[nf, nloc, 1, 3, 3])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape_dr=[nf, nloc, 1, 4])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)
 
     def test_fitting_decorator(self):
         nf = 2
         nloc = 3
 
         @fitting_check_output
-        class Foo:
+        class Foo(NativeOP):
             def output_def(self):
                 defs = [
                     OutputVariableDef("energy", [1], True, True),
                 ]
                 return FittingOutputDef(defs)
 
-            def forward(self):
+            def call(self):
                 return {
                     "energy": np.zeros([nf, nloc, 1]),
                 }
 
         ff = Foo()
-        ff.forward()
+        ff()
 
     def test_fitting_decorator_shapeerror(self):
         nf = 2
         nloc = 3
 
         @fitting_check_output
-        class Foo:
+        class Foo(NativeOP):
             def __init__(
                 self,
                 shape=[nf, nloc, 1],
@@ -223,19 +227,19 @@ def output_def(self):
                 ]
                 return FittingOutputDef(defs)
 
-            def forward(self):
+            def call(self):
                 return {
                     "energy": np.zeros(self.shape),
                 }
 
         ff = Foo()
-        ff.forward()
+        ff()
         # shape of reduced energy
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape=[nf, 1])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)
         with self.assertRaises(ValueError) as context:
             ff = Foo(shape=[nf, nloc, 2])
-            ff.forward()
+            ff()
             self.assertIn("not matching", context.exception)