breaking change the default values

iProzd · Sep 5, 2024 · ec44efe · ec44efe
1 parent 315a174
commit ec44efe
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Showing 6 changed files with 25 additions and 25 deletions.
diff --git a/deepmd/dpmodel/descriptor/dpa2.py b/deepmd/dpmodel/descriptor/dpa2.py
@@ -203,9 +203,9 @@ def __init__(
         update_residual_init: str = "norm",
         set_davg_zero: bool = True,
         trainable_ln: bool = True,
-        use_sqrt_nnei: bool = False,
-        g1_out_conv: bool = False,
-        g1_out_mlp: bool = False,
+        use_sqrt_nnei: bool = True,
+        g1_out_conv: bool = True,
+        g1_out_mlp: bool = True,
         ln_eps: Optional[float] = 1e-5,
     ):
         r"""The constructor for the RepformerArgs class which defines the parameters of the repformer block in DPA2 descriptor.
@@ -850,7 +850,7 @@ def serialize(self) -> dict:
         data = {
             "@class": "Descriptor",
             "type": "dpa2",
-            "@version": 2,
+            "@version": 3,
             "ntypes": self.ntypes,
             "repinit_args": self.repinit_args.serialize(),
             "repformer_args": self.repformer_args.serialize(),
@@ -927,7 +927,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "DescrptDPA2":
         data = data.copy()
-        check_version_compatibility(data.pop("@version"), 2, 1)
+        check_version_compatibility(data.pop("@version"), 3, 3)
         data.pop("@class")
         data.pop("type")
         repinit_variable = data.pop("repinit_variable").copy()

diff --git a/deepmd/dpmodel/descriptor/repformers.py b/deepmd/dpmodel/descriptor/repformers.py
@@ -163,9 +163,9 @@ def __init__(
         env_protection: float = 0.0,
         precision: str = "float64",
         trainable_ln: bool = True,
-        use_sqrt_nnei: bool = False,
-        g1_out_conv: bool = False,
-        g1_out_mlp: bool = False,
+        use_sqrt_nnei: bool = True,
+        g1_out_conv: bool = True,
+        g1_out_mlp: bool = True,
         ln_eps: Optional[float] = 1e-5,
         seed: Optional[Union[int, List[int]]] = None,
     ):
@@ -544,7 +544,7 @@ def _cal_hg(
     sw: np.ndarray,
     smooth: bool = True,
     epsilon: float = 1e-4,
-    use_sqrt_nnei: bool = False,
+    use_sqrt_nnei: bool = True,
 ) -> np.ndarray:
     """
     Calculate the transposed rotation matrix.
@@ -635,7 +635,7 @@ def symmetrization_op(
     axis_neuron: int,
     smooth: bool = True,
     epsilon: float = 1e-4,
-    use_sqrt_nnei: bool = False,
+    use_sqrt_nnei: bool = True,
 ) -> np.ndarray:
     """
     Symmetrization operator to obtain atomic invariant rep.
@@ -1128,9 +1128,9 @@ def __init__(
         smooth: bool = True,
         precision: str = "float64",
         trainable_ln: bool = True,
-        use_sqrt_nnei: bool = False,
-        g1_out_conv: bool = False,
-        g1_out_mlp: bool = False,
+        use_sqrt_nnei: bool = True,
+        g1_out_conv: bool = True,
+        g1_out_mlp: bool = True,
         ln_eps: Optional[float] = 1e-5,
         seed: Optional[Union[int, List[int]]] = None,
     ):

diff --git a/deepmd/pt/model/descriptor/dpa2.py b/deepmd/pt/model/descriptor/dpa2.py
@@ -526,7 +526,7 @@ def serialize(self) -> dict:
         data = {
             "@class": "Descriptor",
             "type": "dpa2",
-            "@version": 2,
+            "@version": 3,
             "ntypes": self.ntypes,
             "repinit_args": self.repinit_args.serialize(),
             "repformer_args": self.repformer_args.serialize(),
@@ -603,7 +603,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "DescrptDPA2":
         data = data.copy()
-        check_version_compatibility(data.pop("@version"), 2, 1)
+        check_version_compatibility(data.pop("@version"), 3, 3)
         data.pop("@class")
         data.pop("type")
         repinit_variable = data.pop("repinit_variable").copy()

diff --git a/deepmd/pt/model/descriptor/repformer_layer.py b/deepmd/pt/model/descriptor/repformer_layer.py
@@ -599,9 +599,9 @@ def __init__(
         precision: str = "float64",
         trainable_ln: bool = True,
         ln_eps: Optional[float] = 1e-5,
-        use_sqrt_nnei: bool = False,
-        g1_out_conv: bool = False,
-        g1_out_mlp: bool = False,
+        use_sqrt_nnei: bool = True,
+        g1_out_conv: bool = True,
+        g1_out_mlp: bool = True,
         seed: Optional[Union[int, List[int]]] = None,
     ):
         super().__init__()
@@ -925,7 +925,7 @@ def _cal_hg(
         sw: torch.Tensor,
         smooth: bool = True,
         epsilon: float = 1e-4,
-        use_sqrt_nnei: bool = False,
+        use_sqrt_nnei: bool = True,
     ) -> torch.Tensor:
         """
         Calculate the transposed rotation matrix.

diff --git a/deepmd/pt/model/descriptor/repformers.py b/deepmd/pt/model/descriptor/repformers.py
@@ -105,9 +105,9 @@ def __init__(
         trainable_ln: bool = True,
         ln_eps: Optional[float] = 1e-5,
         seed: Optional[Union[int, List[int]]] = None,
-        use_sqrt_nnei: bool = False,
-        g1_out_conv: bool = False,
-        g1_out_mlp: bool = False,
+        use_sqrt_nnei: bool = True,
+        g1_out_conv: bool = True,
+        g1_out_mlp: bool = True,
         old_impl: bool = False,
     ):
         r"""

diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py
@@ -1216,21 +1216,21 @@ def dpa2_repformer_args():
             "use_sqrt_nnei",
             bool,
             optional=True,
-            default=False,
+            default=True,
             doc=doc_use_sqrt_nnei,
         ),
         Argument(
             "g1_out_conv",
             bool,
             optional=True,
-            default=False,
+            default=True,
             doc=doc_g1_out_conv,
         ),
         Argument(
             "g1_out_mlp",
             bool,
             optional=True,
-            default=False,
+            default=True,
             doc=doc_g1_out_mlp,
         ),
         Argument(