Add pt compress commad line

deepmd/main.py

@@ -424,29 +424,30 @@ def main_parser() -> argparse.ArgumentParser:
     parser_compress = subparsers.add_parser(
         "compress",
         parents=[parser_log, parser_mpi_log],
-        help="(Supported backend: TensorFlow) compress a model",
+        help="Compress a model",
         formatter_class=RawTextArgumentDefaultsHelpFormatter,
         epilog=textwrap.dedent(
             """\
         examples:
             dp compress
-            dp compress -i graph.pb -o compressed.pb
+            dp --tf compress -i frozen_model.pb -o compressed_model.pb
+            dp --pt compress -i frozen_model.pth -o compressed_model.pth
         """
         ),
     )
     parser_compress.add_argument(
         "-i",
         "--input",
-        default="frozen_model.pb",
+        default="frozen_model",
         type=str,
-        help="The original frozen model, which will be compressed by the code",
+        help="The original frozen model, which will be compressed by the code. Filename (prefix) of the input model file. TensorFlow backend: suffix is .pb; PyTorch backend: suffix is .pth",
     )
     parser_compress.add_argument(
         "-o",
         "--output",
-        default="frozen_model_compressed.pb",
+        default="frozen_model_compressed",
         type=str,
-        help="The compressed model",
+        help="The compressed model. Filename (prefix) of the output model file. TensorFlow backend: suffix is .pb; PyTorch backend: suffix is .pth",
     )
     parser_compress.add_argument(
         "-s",

deepmd/pt/entrypoints/compress.py

@@ -0,0 +1,31 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import json
+
+import torch
+
+from deepmd.pt.model.model import (
+    get_model,
+)
+
+
+def enable_compression(
+    input_file: str,
+    output: str,
+    stride: float = 0.01,
+    extrapolate: int = 5,
+    check_frequency: int = -1,
+):
+    saved_model = torch.jit.load(input_file, map_location="cpu")
+    model_def_script = json.loads(saved_model.model_def_script)
+    model = get_model(model_def_script)
+    model.load_state_dict(saved_model.state_dict())
+
+    model.enable_compression(
+        extrapolate,
+        stride,
+        stride * 10,
+        check_frequency,
+    )
+
+    model = torch.jit.script(model)
+    torch.jit.save(model, output)

deepmd/pt/entrypoints/main.py

@@ -38,6 +38,9 @@
 from deepmd.pt.cxx_op import (
     ENABLE_CUSTOMIZED_OP,
 )
+from deepmd.pt.entrypoints.compress import (
+    enable_compression,
+)
 from deepmd.pt.infer import (
     inference,
 )
@@ -346,10 +349,14 @@ def train(
     # save min_nbor_dist
     if min_nbor_dist is not None:
         if not multi_task:
-            trainer.model.min_nbor_dist = min_nbor_dist
+            trainer.model.min_nbor_dist = torch.tensor(
+                min_nbor_dist, dtype=torch.float64, device=DEVICE
+            )
         else:
             for model_item in min_nbor_dist:
-                trainer.model[model_item].min_nbor_dist = min_nbor_dist[model_item]
+                trainer.model[model_item].min_nbor_dist = torch.tensor(
+                    min_nbor_dist[model_item], dtype=torch.float64, device=DEVICE
+                )
     trainer.run()
 
 
@@ -549,6 +556,16 @@ def main(args: Optional[Union[list[str], argparse.Namespace]] = None):
             model_branch=FLAGS.model_branch,
             output=FLAGS.output,
         )
+    elif FLAGS.command == "compress":
+        FLAGS.input = str(Path(FLAGS.input).with_suffix(".pth"))
+        FLAGS.output = str(Path(FLAGS.output).with_suffix(".pth"))
+        enable_compression(
+            input_file=FLAGS.input,
+            output=FLAGS.output,
+            stride=FLAGS.step,
+            extrapolate=FLAGS.extrapolate,
+            check_frequency=FLAGS.frequency,
+        )
     else:
         raise RuntimeError(f"Invalid command {FLAGS.command}!")
 

deepmd/pt/model/descriptor/se_a.py

@@ -9,6 +9,7 @@
 
 import numpy as np
 import torch
+import torch.nn as nn
 
 from deepmd.dpmodel.utils.seed import (
     child_seed,
@@ -437,10 +438,6 @@ def update_sel(
 class DescrptBlockSeA(DescriptorBlock):
     ndescrpt: Final[int]
     __constants__: ClassVar[list] = ["ndescrpt"]
-    lower: dict[str, int]
-    upper: dict[str, int]
-    table_data: dict[str, torch.Tensor]
-    table_config: list[Union[int, float]]
 
     def __init__(
         self,
@@ -500,13 +497,6 @@ def __init__(
         self.register_buffer("mean", mean)
         self.register_buffer("stddev", stddev)
 
-        # add for compression
-        self.compress = False
-        self.lower = {}
-        self.upper = {}
-        self.table_data = {}
-        self.table_config = []
-
         ndim = 1 if self.type_one_side else 2
         filter_layers = NetworkCollection(
             ndim=ndim, ntypes=len(sel), network_type="embedding_network"
@@ -529,6 +519,21 @@ def __init__(
         for param in self.parameters():
             param.requires_grad = trainable
 
+        # add for compression
+        self.compress = False
+        self.compress_info = nn.ParameterList(
+            [
+                nn.Parameter(torch.zeros(0, dtype=self.prec, device="cpu"))
+                for _ in range(len(self.filter_layers.networks))
+            ]
+        )
+        self.compress_data = nn.ParameterList(
+            [
+                nn.Parameter(torch.zeros(0, dtype=self.prec, device=env.DEVICE))
+                for _ in range(len(self.filter_layers.networks))
+            ]
+        )
+
     def get_rcut(self) -> float:
         """Returns the cut-off radius."""
         return self.rcut
@@ -667,16 +672,39 @@ def reinit_exclude(
 
     def enable_compression(
         self,
-        table_data,
-        table_config,
-        lower,
-        upper,
+        table_data: dict[str, torch.Tensor],
+        table_config: list[Union[int, float]],
+        lower: dict[str, int],
+        upper: dict[str, int],
     ) -> None:
+        for embedding_idx, ll in enumerate(self.filter_layers.networks):
+            if self.type_one_side:
+                ii = embedding_idx
+                ti = -1
+            else:
+                # ti: center atom type, ii: neighbor type...
+                ii = embedding_idx // self.ntypes
+                ti = embedding_idx % self.ntypes
+            if self.type_one_side:
+                net = "filter_-1_net_" + str(ii)
+            else:
+                net = "filter_" + str(ti) + "_net_" + str(ii)
+            info_ii = torch.as_tensor(
+                [
+                    lower[net],
+                    upper[net],
+                    upper[net] * table_config[0],
+                    table_config[1],
+                    table_config[2],
+                    table_config[3],
+                ],
+                dtype=self.prec,
+                device="cpu",
+            )
+            tensor_data_ii = table_data[net].to(device=env.DEVICE, dtype=self.prec)
+            self.compress_data[embedding_idx] = tensor_data_ii
+            self.compress_info[embedding_idx] = info_ii
         self.compress = True
-        self.table_data = table_data
-        self.table_config = table_config
-        self.lower = lower
-        self.upper = upper
 
     def forward(
         self,
@@ -724,7 +752,9 @@ def forward(
         )
         # nfnl x nnei
         exclude_mask = self.emask(nlist, extended_atype).view(nfnl, self.nnei)
-        for embedding_idx, ll in enumerate(self.filter_layers.networks):
+        for embedding_idx, (ll, compress_data_ii, compress_info_ii) in enumerate(
+            zip(self.filter_layers.networks, self.compress_data, self.compress_info)
+        ):
             if self.type_one_side:
                 ii = embedding_idx
                 ti = -1
@@ -751,23 +781,11 @@ def forward(
             ss = rr[:, :, :1]
 
             if self.compress:
-                if self.type_one_side:
-                    net = "filter_-1_net_" + str(ii)
-                else:
-                    net = "filter_" + str(ti) + "_net_" + str(ii)
-                info = [
-                    self.lower[net],
-                    self.upper[net],
-                    self.upper[net] * self.table_config[0],
-                    self.table_config[1],
-                    self.table_config[2],
-                    self.table_config[3],
-                ]
                 ss = ss.reshape(-1, 1)  # xyz_scatter_tensor in tf
-                tensor_data = self.table_data[net].to(ss.device).to(dtype=self.prec)
+
                 gr = torch.ops.deepmd.tabulate_fusion_se_a(
-                    tensor_data.contiguous(),
-                    torch.tensor(info, dtype=self.prec, device="cpu").contiguous(),
+                    compress_data_ii.contiguous(),
+                    compress_info_ii.cpu().contiguous(),
                     ss.contiguous(),
                     rr.contiguous(),
                     self.filter_neuron[-1],

deepmd/pt/model/descriptor/se_atten.py

@@ -71,11 +71,6 @@ def tabulate_fusion_se_atten(
 
 @DescriptorBlock.register("se_atten")
 class DescrptBlockSeAtten(DescriptorBlock):
-    lower: dict[str, int]
-    upper: dict[str, int]
-    table_data: dict[str, torch.Tensor]
-    table_config: list[Union[int, float]]
-
     def __init__(
         self,
         rcut: float,
@@ -202,14 +197,6 @@ def __init__(
             ln_eps = 1e-5
         self.ln_eps = ln_eps
 
-        # add for compression
-        self.compress = False
-        self.is_sorted = False
-        self.lower = {}
-        self.upper = {}
-        self.table_data = {}
-        self.table_config = []
-
         if isinstance(sel, int):
             sel = [sel]
 
@@ -282,6 +269,16 @@ def __init__(
             self.filter_layers_strip = filter_layers_strip
         self.stats = None
 
+        # add for compression
+        self.compress = False
+        self.is_sorted = False
+        self.compress_info = nn.ParameterList(
+            [nn.Parameter(torch.zeros(0, dtype=self.prec, device="cpu"))]
+        )
+        self.compress_data = nn.ParameterList(
+            [nn.Parameter(torch.zeros(0, dtype=self.prec, device=env.DEVICE))]
+        )
+
     def get_rcut(self) -> float:
         """Returns the cut-off radius."""
         return self.rcut
@@ -431,11 +428,21 @@ def enable_compression(
         lower,
         upper,
     ) -> None:
+        net = "filter_net"
+        self.compress_info[0] = torch.as_tensor(
+            [
+                lower[net],
+                upper[net],
+                upper[net] * table_config[0],
+                table_config[1],
+                table_config[2],
+                table_config[3],
+            ],
+            dtype=self.prec,
+            device="cpu",
+        )
+        self.compress_data[0] = table_data[net].to(device=env.DEVICE, dtype=self.prec)
         self.compress = True
-        self.table_data = table_data
-        self.table_config = table_config
-        self.lower = lower
-        self.upper = upper
 
     def forward(
         self,
@@ -544,15 +551,6 @@ def forward(
             xyz_scatter = torch.matmul(rr.permute(0, 2, 1), gg)
         elif self.tebd_input_mode in ["strip"]:
             if self.compress:
-                net = "filter_net"
-                info = [
-                    self.lower[net],
-                    self.upper[net],
-                    self.upper[net] * self.table_config[0],
-                    self.table_config[1],
-                    self.table_config[2],
-                    self.table_config[3],
-                ]
                 ss = ss.reshape(-1, 1)
                 # nfnl x nnei x ng
                 # gg_s = self.filter_layers.networks[0](ss)
@@ -569,14 +567,12 @@ def forward(
                     gg_t = gg_t * sw.reshape(-1, self.nnei, 1)
                 # nfnl x nnei x ng
                 # gg = gg_s * gg_t + gg_s
-                tensor_data = self.table_data[net].to(gg_t.device).to(dtype=self.prec)
-                info_tensor = torch.tensor(info, dtype=self.prec, device="cpu")
                 gg_t = gg_t.reshape(-1, gg_t.size(-1))
                 # Convert all tensors to the required precision at once
                 ss, rr, gg_t = (t.to(self.prec) for t in (ss, rr, gg_t))
                 xyz_scatter = torch.ops.deepmd.tabulate_fusion_se_atten(
-                    tensor_data.contiguous(),
-                    info_tensor.contiguous(),
+                    self.compress_data[0].contiguous(),
+                    self.compress_info[0].cpu().contiguous(),
                     ss.contiguous(),
                     rr.contiguous(),
                     gg_t.contiguous(),