diff --git a/deepmd/dpmodel/descriptor/dpa2.py b/deepmd/dpmodel/descriptor/dpa2.py index a03f0d621..b5580f7a1 100644 --- 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 index fb18b61c3..7254f0bc3 100644 --- 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 index 1d8f348b1..9740f4eeb 100644 --- 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 index a7903d321..579dc0c81 100644 --- 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 index f08595bd9..a9e4ef789 100644 --- 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 index f74e4a0b3..91eccb533 100644 --- 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(