add dpa3 alpha

Author: iProzd

deepmd/dpmodel/descriptor/dpa3.py

@@ -0,0 +1,110 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+
+
+class RepFlowArgs:
+    def __init__(
+        self,
+        n_dim: int = 128,
+        e_dim: int = 64,
+        a_dim: int = 64,
+        nlayers: int = 6,
+        e_rcut: float = 6.0,
+        e_rcut_smth: float = 5.0,
+        e_sel: int = 120,
+        a_rcut: float = 4.0,
+        a_rcut_smth: float = 3.5,
+        a_sel: int = 20,
+        axis_neuron: int = 4,
+        node_has_conv: bool = False,
+        update_angle: bool = True,
+        update_style: str = "res_residual",
+        update_residual: float = 0.1,
+        update_residual_init: str = "const",
+    ) -> None:
+        r"""The constructor for the RepFlowArgs class which defines the parameters of the repflow block in DPA3 descriptor.
+
+        Parameters
+        ----------
+        n_dim : int, optional
+            The dimension of node representation.
+        e_dim : int, optional
+            The dimension of edge representation.
+        a_dim : int, optional
+            The dimension of angle representation.
+        nlayers : int, optional
+            Number of repflow layers.
+        e_rcut : float, optional
+            The edge cut-off radius.
+        e_rcut_smth : float, optional
+            Where to start smoothing for edge. For example the 1/r term is smoothed from rcut to rcut_smth.
+        e_sel : int, optional
+            Maximally possible number of selected edge neighbors.
+        a_rcut : float, optional
+            The angle cut-off radius.
+        a_rcut_smth : float, optional
+            Where to start smoothing for angle. For example the 1/r term is smoothed from rcut to rcut_smth.
+        a_sel : int, optional
+            Maximally possible number of selected angle neighbors.
+        axis_neuron : int, optional
+            The number of dimension of submatrix in the symmetrization ops.
+        update_angle : bool, optional
+            Where to update the angle rep. If not, only node and edge rep will be used.
+        update_style : str, optional
+            Style to update a representation.
+            Supported options are:
+            -'res_avg': Updates a rep `u` with: u = 1/\\sqrt{n+1} (u + u_1 + u_2 + ... + u_n)
+            -'res_incr': Updates a rep `u` with: u = u + 1/\\sqrt{n} (u_1 + u_2 + ... + u_n)
+            -'res_residual': Updates a rep `u` with: u = u + (r1*u_1 + r2*u_2 + ... + r3*u_n)
+            where `r1`, `r2` ... `r3` are residual weights defined by `update_residual`
+            and `update_residual_init`.
+        update_residual : float, optional
+            When update using residual mode, the initial std of residual vector weights.
+        update_residual_init : str, optional
+            When update using residual mode, the initialization mode of residual vector weights.
+        """
+        self.n_dim = n_dim
+        self.e_dim = e_dim
+        self.a_dim = a_dim
+        self.nlayers = nlayers
+        self.e_rcut = e_rcut
+        self.e_rcut_smth = e_rcut_smth
+        self.e_sel = e_sel
+        self.a_rcut = a_rcut
+        self.a_rcut_smth = a_rcut_smth
+        self.a_sel = a_sel
+        self.axis_neuron = axis_neuron
+        self.node_has_conv = node_has_conv  # tmp
+        self.update_angle = update_angle
+        self.update_style = update_style
+        self.update_residual = update_residual
+        self.update_residual_init = update_residual_init
+
+    def __getitem__(self, key):
+        if hasattr(self, key):
+            return getattr(self, key)
+        else:
+            raise KeyError(key)
+
+    def serialize(self) -> dict:
+        return {
+            "n_dim": self.n_dim,
+            "e_dim": self.e_dim,
+            "a_dim": self.a_dim,
+            "nlayers": self.nlayers,
+            "e_rcut": self.e_rcut,
+            "e_rcut_smth": self.e_rcut_smth,
+            "e_sel": self.e_sel,
+            "a_rcut": self.a_rcut,
+            "a_rcut_smth": self.a_rcut_smth,
+            "a_sel": self.a_sel,
+            "axis_neuron": self.axis_neuron,
+            "node_has_conv": self.node_has_conv,  # tmp
+            "update_angle": self.update_angle,
+            "update_style": self.update_style,
+            "update_residual": self.update_residual,
+            "update_residual_init": self.update_residual_init,
+        }
+
+    @classmethod
+    def deserialize(cls, data: dict) -> "RepFlowArgs":
+        return cls(**data)

deepmd/pt/model/descriptor/__init__.py

@@ -13,6 +13,9 @@
 from .dpa2 import (
     DescrptDPA2,
 )
+from .dpa3 import (
+    DescrptDPA3,
+)
 from .env_mat import (
     prod_env_mat,
 )
@@ -49,6 +52,7 @@
     "DescrptBlockSeTTebd",
     "DescrptDPA1",
     "DescrptDPA2",
+    "DescrptDPA3",
     "DescrptHybrid",
     "DescrptSeA",
     "DescrptSeAttenV2",