feat: add dynamic sel

Author: iProzd

deepmd/dpmodel/descriptor/dpa3.py

@@ -25,6 +25,9 @@ def __init__(
         update_residual_init: str = "const",
         skip_stat: bool = False,
         optim_update: bool = True,
+        smooth_edge_update: bool = False,
+        use_dynamic_sel: bool = False,
+        sel_reduce_factor: float = 10.0,
     ) -> None:
         r"""The constructor for the RepFlowArgs class which defines the parameters of the repflow block in DPA3 descriptor.
 
@@ -102,6 +105,9 @@ def __init__(
         self.a_compress_e_rate = a_compress_e_rate
         self.a_compress_use_split = a_compress_use_split
         self.optim_update = optim_update
+        self.smooth_edge_update = smooth_edge_update
+        self.use_dynamic_sel = use_dynamic_sel
+        self.sel_reduce_factor = sel_reduce_factor
 
     def __getitem__(self, key):
         if hasattr(self, key):

deepmd/pt/model/descriptor/dpa3.py

@@ -164,6 +164,9 @@ def init_subclass_params(sub_data, sub_class):
             update_residual_init=self.repflow_args.update_residual_init,
             optim_update=self.repflow_args.optim_update,
             skip_stat=self.repflow_args.skip_stat,
+            smooth_edge_update=self.repflow_args.smooth_edge_update,
+            use_dynamic_sel=self.repflow_args.use_dynamic_sel,
+            sel_reduce_factor=self.repflow_args.sel_reduce_factor,
             exclude_types=exclude_types,
             env_protection=env_protection,
             precision=precision,
@@ -192,8 +195,8 @@ def init_subclass_params(sub_data, sub_class):
         self.env_protection = env_protection
         self.trainable = trainable
 
-        assert self.repflows.e_rcut > self.repflows.a_rcut
-        assert self.repflows.e_sel > self.repflows.a_sel
+        assert self.repflows.e_rcut >= self.repflows.a_rcut
+        assert self.repflows.e_sel >= self.repflows.a_sel
 
         self.rcut = self.repflows.get_rcut()
         self.rcut_smth = self.repflows.get_rcut_smth()