diff --git a/deepmd/descriptor/loc_frame.py b/deepmd/descriptor/loc_frame.py index 4c9b3033ae..ccb66c864d 100644 --- a/deepmd/descriptor/loc_frame.py +++ b/deepmd/descriptor/loc_frame.py @@ -35,11 +35,11 @@ class DescrptLocFrame(Descriptor): ---------- rcut The cut-off radius - sel_a : list[str] + sel_a : list[int] The length of the list should be the same as the number of atom types in the system. `sel_a[i]` gives the selected number of type-i neighbors. The full relative coordinates of the neighbors are used by the descriptor. - sel_r : list[str] + sel_r : list[int] The length of the list should be the same as the number of atom types in the system. `sel_r[i]` gives the selected number of type-i neighbors. Only relative distance of the neighbors are used by the descriptor. diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index c792db12bb..3a924f796a 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -120,7 +120,7 @@ class DescrptSeA(DescrptSe): The cut-off radius :math:`r_c` rcut_smth From where the environment matrix should be smoothed :math:`r_s` - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net :math:`\mathcal{N}` @@ -161,7 +161,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False, diff --git a/deepmd/descriptor/se_a_ebd.py b/deepmd/descriptor/se_a_ebd.py index 4816ec1569..fe9c718f8a 100644 --- a/deepmd/descriptor/se_a_ebd.py +++ b/deepmd/descriptor/se_a_ebd.py @@ -38,7 +38,7 @@ class DescrptSeAEbd(DescrptSeA): The cut-off radius rcut_smth From where the environment matrix should be smoothed - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net @@ -74,7 +74,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False, diff --git a/deepmd/descriptor/se_a_ebd_v2.py b/deepmd/descriptor/se_a_ebd_v2.py index c6e3cebc71..c461551d34 100644 --- a/deepmd/descriptor/se_a_ebd_v2.py +++ b/deepmd/descriptor/se_a_ebd_v2.py @@ -31,7 +31,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False, diff --git a/deepmd/descriptor/se_a_ef.py b/deepmd/descriptor/se_a_ef.py index 32a62b48f3..826aaabe93 100644 --- a/deepmd/descriptor/se_a_ef.py +++ b/deepmd/descriptor/se_a_ef.py @@ -42,7 +42,7 @@ class DescrptSeAEf(DescrptSe): The cut-off radius rcut_smth From where the environment matrix should be smoothed - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net @@ -74,7 +74,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False, @@ -305,7 +305,7 @@ def __init__( op, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False, diff --git a/deepmd/descriptor/se_a_mask.py b/deepmd/descriptor/se_a_mask.py index cc2e6b4fc8..d573755ea5 100644 --- a/deepmd/descriptor/se_a_mask.py +++ b/deepmd/descriptor/se_a_mask.py @@ -82,7 +82,7 @@ class DescrptSeAMask(DescrptSeA): Parameters ---------- - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the neighbor list. neuron : list[int] Number of neurons in each hidden layers of the embedding net :math:`\mathcal{N}` @@ -117,7 +117,7 @@ class DescrptSeAMask(DescrptSeA): def __init__( self, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False, diff --git a/deepmd/descriptor/se_atten.py b/deepmd/descriptor/se_atten.py index 5ef2b96f35..f9193675e2 100644 --- a/deepmd/descriptor/se_atten.py +++ b/deepmd/descriptor/se_atten.py @@ -78,7 +78,7 @@ class DescrptSeAtten(DescrptSeA): The cut-off radius :math:`r_c` rcut_smth From where the environment matrix should be smoothed :math:`r_s` - sel : list[str] + sel : int sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net :math:`\mathcal{N}` diff --git a/deepmd/descriptor/se_atten_v2.py b/deepmd/descriptor/se_atten_v2.py index 0e1a70262f..784e02d84d 100644 --- a/deepmd/descriptor/se_atten_v2.py +++ b/deepmd/descriptor/se_atten_v2.py @@ -25,7 +25,7 @@ class DescrptSeAttenV2(DescrptSeAtten): The cut-off radius :math:`r_c` rcut_smth From where the environment matrix should be smoothed :math:`r_s` - sel : list[str] + sel : int sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net :math:`\mathcal{N}` diff --git a/deepmd/descriptor/se_r.py b/deepmd/descriptor/se_r.py index 6b9cda9363..062fd3c8a6 100644 --- a/deepmd/descriptor/se_r.py +++ b/deepmd/descriptor/se_r.py @@ -57,7 +57,7 @@ class DescrptSeR(DescrptSe): The cut-off radius rcut_smth From where the environment matrix should be smoothed - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net @@ -85,7 +85,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], resnet_dt: bool = False, trainable: bool = True, diff --git a/deepmd/descriptor/se_t.py b/deepmd/descriptor/se_t.py index 8957e88538..86e5ca6a1e 100644 --- a/deepmd/descriptor/se_t.py +++ b/deepmd/descriptor/se_t.py @@ -56,7 +56,7 @@ class DescrptSeT(DescrptSe): The cut-off radius rcut_smth From where the environment matrix should be smoothed - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net @@ -81,7 +81,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], resnet_dt: bool = False, trainable: bool = True, diff --git a/deepmd_utils/model_format/se_e2_a.py b/deepmd_utils/model_format/se_e2_a.py index b9143ee360..8d111a9f30 100644 --- a/deepmd_utils/model_format/se_e2_a.py +++ b/deepmd_utils/model_format/se_e2_a.py @@ -73,7 +73,7 @@ class DescrptSeA(NativeOP): The cut-off radius :math:`r_c` rcut_smth From where the environment matrix should be smoothed :math:`r_s` - sel : list[str] + sel : list[int] sel[i] specifies the maxmum number of type i atoms in the cut-off radius neuron : list[int] Number of neurons in each hidden layers of the embedding net :math:`\mathcal{N}` @@ -120,7 +120,7 @@ def __init__( self, rcut: float, rcut_smth: float, - sel: List[str], + sel: List[int], neuron: List[int] = [24, 48, 96], axis_neuron: int = 8, resnet_dt: bool = False,