Merge branch 'devel' into model-method

Signed-off-by: Jinzhe Zeng <[email protected]>

deepmd/__init__.py

@@ -14,6 +14,31 @@
         __version__,
     )
 
+
+def DeepPotential(*args, **kwargs):
+    """Factory function that forwards to DeepEval (for compatbility
+    and performance).
+
+    Parameters
+    ----------
+    *args
+        positional arguments
+    **kwargs
+        keyword arguments
+
+    Returns
+    -------
+    DeepEval
+        potentials
+    """
+    from deepmd.infer import (
+        DeepPotential,
+    )
+
+    return DeepPotential(*args, **kwargs)
+
+
 __all__ = [
     "__version__",
+    "DeepPotential",
 ]

deepmd/dpmodel/descriptor/make_base_descriptor.py

@@ -69,15 +69,13 @@ def distinguish_types(self) -> bool:
             """
             pass
 
-        @abstractmethod
         def compute_input_stats(self, merged):
             """Update mean and stddev for descriptor elements."""
-            pass
+            raise NotImplementedError
 
-        @abstractmethod
-        def init_desc_stat(self, sumr, suma, sumn, sumr2, suma2):
+        def init_desc_stat(self, **kwargs):
             """Initialize the model bias by the statistics."""
-            pass
+            raise NotImplementedError
 
         @abstractmethod
         def fwd(

deepmd/dpmodel/fitting/invar_fitting.py

@@ -236,6 +236,14 @@ def __getitem__(self, key):
         else:
             raise KeyError(key)
 
+    def compute_output_stats(self, merged):
+        """Update the output bias for fitting net."""
+        raise NotImplementedError
+
+    def init_fitting_stat(self, result_dict):
+        """Initialize the model bias by the statistics."""
+        raise NotImplementedError
+
     def serialize(self) -> dict:
         """Serialize the fitting to dict."""
         return {

deepmd/dpmodel/fitting/make_base_fitting.py

@@ -52,6 +52,14 @@ def fwd(
             """Calculate fitting."""
             pass
 
+        def compute_output_stats(self, merged):
+            """Update the output bias for fitting net."""
+            raise NotImplementedError
+
+        def init_fitting_stat(self, **kwargs):
+            """Initialize the model bias by the statistics."""
+            raise NotImplementedError
+
         @abstractmethod
         def serialize(self) -> dict:
             """Serialize the obj to dict."""