feat: new backend pytorch exportable.

deepmd/backend/pt_expt.py

@@ -0,0 +1,126 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from collections.abc import (
+    Callable,
+)
+from importlib.util import (
+    find_spec,
+)
+from typing import (
+    TYPE_CHECKING,
+    ClassVar,
+)
+
+from deepmd.backend.backend import (
+    Backend,
+)
+
+if TYPE_CHECKING:
+    from argparse import (
+        Namespace,
+    )
+
+    from deepmd.infer.deep_eval import (
+        DeepEvalBackend,
+    )
+    from deepmd.utils.neighbor_stat import (
+        NeighborStat,
+    )
+
+
+@Backend.register("pt-expt")
+@Backend.register("pytorch-exportable")
+class PyTorchExportableBackend(Backend):
+    """PyTorch exportable backend."""
+
+    name = "PyTorch Exportable"
+    """The formal name of the backend."""
+    features: ClassVar[Backend.Feature] = (
+        Backend.Feature.ENTRY_POINT
+        | Backend.Feature.DEEP_EVAL
+        | Backend.Feature.NEIGHBOR_STAT
+        | Backend.Feature.IO
+    )
+    """The features of the backend."""
+    suffixes: ClassVar[list[str]] = [".pte"]
+    """The suffixes of the backend."""
+
+    def is_available(self) -> bool:
+        """Check if the backend is available.
+
+        Returns
+        -------
+        bool
+            Whether the backend is available.
+        """
+        return find_spec("torch") is not None
+
+    @property
+    def entry_point_hook(self) -> Callable[["Namespace"], None]:
+        """The entry point hook of the backend.
+
+        Returns
+        -------
+        Callable[[Namespace], None]
+            The entry point hook of the backend.
+        """
+        from deepmd.pt.entrypoints.main import main as deepmd_main
+
+        return deepmd_main
+
+    @property
+    def deep_eval(self) -> type["DeepEvalBackend"]:
+        """The Deep Eval backend of the backend.
+
+        Returns
+        -------
+        type[DeepEvalBackend]
+            The Deep Eval backend of the backend.
+        """
+        from deepmd.pt.infer.deep_eval import DeepEval as DeepEvalPT
+
+        return DeepEvalPT
+
+    @property
+    def neighbor_stat(self) -> type["NeighborStat"]:
+        """The neighbor statistics of the backend.
+
+        Returns
+        -------
+        type[NeighborStat]
+            The neighbor statistics of the backend.
+        """
+        from deepmd.pt.utils.neighbor_stat import (
+            NeighborStat,
+        )
+
+        return NeighborStat
+
+    @property
+    def serialize_hook(self) -> Callable[[str], dict]:
+        """The serialize hook to convert the model file to a dictionary.
+
+        Returns
+        -------
+        Callable[[str], dict]
+            The serialize hook of the backend.
+        """
+        from deepmd.pt.utils.serialization import (
+            serialize_from_file,
+        )
+
+        return serialize_from_file
+
+    @property
+    def deserialize_hook(self) -> Callable[[str, dict], None]:
+        """The deserialize hook to convert the dictionary to a model file.
+
+        Returns
+        -------
+        Callable[[str, dict], None]
+            The deserialize hook of the backend.
+        """
+        from deepmd.pt.utils.serialization import (
+            deserialize_to_file,
+        )
+
+        return deserialize_to_file

deepmd/dpmodel/descriptor/dpa1.py

@@ -909,9 +909,14 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.stddev)
+        device = array_api_compat.device(self.stddev)
         if not self.set_davg_zero:
-            self.mean = xp.asarray(mean, dtype=self.mean.dtype, copy=True)
-        self.stddev = xp.asarray(stddev, dtype=self.stddev.dtype, copy=True)
+            self.mean = xp.asarray(
+                mean, dtype=self.mean.dtype, copy=True, device=device
+            )
+        self.stddev = xp.asarray(
+            stddev, dtype=self.stddev.dtype, copy=True, device=device
+        )
 
     def get_stats(self) -> dict[str, StatItem]:
         """Get the statistics of the descriptor."""

deepmd/dpmodel/descriptor/repflows.py

@@ -453,9 +453,14 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.stddev)
+        device = array_api_compat.device(self.stddev)
         if not self.set_davg_zero:
-            self.mean = xp.asarray(mean, dtype=self.mean.dtype, copy=True)
-        self.stddev = xp.asarray(stddev, dtype=self.stddev.dtype, copy=True)
+            self.mean = xp.asarray(
+                mean, dtype=self.mean.dtype, copy=True, device=device
+            )
+        self.stddev = xp.asarray(
+            stddev, dtype=self.stddev.dtype, copy=True, device=device
+        )
 
     def get_stats(self) -> dict[str, StatItem]:
         """Get the statistics of the descriptor."""

deepmd/dpmodel/descriptor/repformers.py

@@ -417,9 +417,14 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.stddev)
+        device = array_api_compat.device(self.stddev)
         if not self.set_davg_zero:
-            self.mean = xp.asarray(mean, dtype=self.mean.dtype, copy=True)
-        self.stddev = xp.asarray(stddev, dtype=self.stddev.dtype, copy=True)
+            self.mean = xp.asarray(
+                mean, dtype=self.mean.dtype, copy=True, device=device
+            )
+        self.stddev = xp.asarray(
+            stddev, dtype=self.stddev.dtype, copy=True, device=device
+        )
 
     def get_stats(self) -> dict[str, StatItem]:
         """Get the statistics of the descriptor."""

deepmd/dpmodel/descriptor/se_e2_a.py

@@ -350,9 +350,12 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.dstd)
+        device = array_api_compat.device(self.dstd)
         if not self.set_davg_zero:
-            self.davg = xp.asarray(mean, dtype=self.davg.dtype, copy=True)
-        self.dstd = xp.asarray(stddev, dtype=self.dstd.dtype, copy=True)
+            self.davg = xp.asarray(
+                mean, dtype=self.davg.dtype, copy=True, device=device
+            )
+        self.dstd = xp.asarray(stddev, dtype=self.dstd.dtype, copy=True, device=device)
 
     def set_stat_mean_and_stddev(
         self,
@@ -607,7 +610,11 @@ def call(
         sec = self.sel_cumsum
 
         ng = self.neuron[-1]
-        gr = xp.zeros([nf * nloc, ng, 4], dtype=self.dstd.dtype)
+        gr = xp.zeros(
+            [nf * nloc, ng, 4],
+            dtype=input_dtype,
+            device=array_api_compat.device(coord_ext),
+        )
         exclude_mask = self.emask.build_type_exclude_mask(nlist, atype_ext)
         # merge nf and nloc axis, so for type_one_side == False,
         # we don't require atype is the same in all frames

deepmd/dpmodel/descriptor/se_r.py

@@ -309,9 +309,12 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.dstd)
+        device = array_api_compat.device(self.dstd)
         if not self.set_davg_zero:
-            self.davg = xp.asarray(mean, dtype=self.davg.dtype, copy=True)
-        self.dstd = xp.asarray(stddev, dtype=self.dstd.dtype, copy=True)
+            self.davg = xp.asarray(
+                mean, dtype=self.davg.dtype, copy=True, device=device
+            )
+        self.dstd = xp.asarray(stddev, dtype=self.dstd.dtype, copy=True, device=device)
 
     def set_stat_mean_and_stddev(
         self,
@@ -391,7 +394,9 @@ def call(
 
         ng = self.neuron[-1]
         xyz_scatter = xp.zeros(
-            [nf, nloc, ng], dtype=get_xp_precision(xp, self.precision)
+            [nf, nloc, ng],
+            dtype=get_xp_precision(xp, self.precision),
+            device=array_api_compat.device(coord_ext),
         )
         exclude_mask = self.emask.build_type_exclude_mask(nlist, atype_ext)
         rr = xp.astype(rr, xyz_scatter.dtype)

deepmd/dpmodel/descriptor/se_t.py

@@ -290,9 +290,12 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.dstd)
+        device = array_api_compat.device(self.dstd)
         if not self.set_davg_zero:
-            self.davg = xp.asarray(mean, dtype=self.davg.dtype, copy=True)
-        self.dstd = xp.asarray(stddev, dtype=self.dstd.dtype, copy=True)
+            self.davg = xp.asarray(
+                mean, dtype=self.davg.dtype, copy=True, device=device
+            )
+        self.dstd = xp.asarray(stddev, dtype=self.dstd.dtype, copy=True, device=device)
 
     def set_stat_mean_and_stddev(
         self,

deepmd/dpmodel/descriptor/se_t_tebd.py

@@ -694,9 +694,14 @@ def compute_input_stats(
         self.stats = env_mat_stat.stats
         mean, stddev = env_mat_stat()
         xp = array_api_compat.array_namespace(self.stddev)
+        device = array_api_compat.device(self.stddev)
         if not self.set_davg_zero:
-            self.mean = xp.asarray(mean, dtype=self.mean.dtype, copy=True)
-        self.stddev = xp.asarray(stddev, dtype=self.stddev.dtype, copy=True)
+            self.mean = xp.asarray(
+                mean, dtype=self.mean.dtype, copy=True, device=device
+            )
+        self.stddev = xp.asarray(
+            stddev, dtype=self.stddev.dtype, copy=True, device=device
+        )
 
     def get_stats(self) -> dict[str, StatItem]:
         """Get the statistics of the descriptor."""

deepmd/env.py

@@ -138,7 +138,7 @@ def get_default_nthreads() -> tuple[int, int]:
     ), int(
         os.environ.get(
             "DP_INTER_OP_PARALLELISM_THREADS",
-            os.environ.get("TF_INTRA_OP_PARALLELISM_THREADS", "0"),
+            os.environ.get("TF_INTER_OP_PARALLELISM_THREADS", "0"),
         )
     )
 

deepmd/pt/utils/env.py

@@ -91,7 +91,7 @@
 
 # throw warnings if threads not set
 set_default_nthreads()
-inter_nthreads, intra_nthreads = get_default_nthreads()
+intra_nthreads, inter_nthreads = get_default_nthreads()
 if inter_nthreads > 0:  # the behavior of 0 is not documented
     torch.set_num_interop_threads(inter_nthreads)
 if intra_nthreads > 0:

deepmd/pt_expt/__init__.py

@@ -0,0 +1 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later

deepmd/pt_expt/common.py

@@ -0,0 +1,35 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import importlib
+from typing import (
+    Any,
+    overload,
+)
+
+import numpy as np
+
+from deepmd.pt_expt.utils import (
+    env,
+)
+
+torch = importlib.import_module("torch")
+
+
+@overload
+def to_torch_array(array: np.ndarray) -> torch.Tensor: ...
+
+
+@overload
+def to_torch_array(array: None) -> None: ...
+
+
+@overload
+def to_torch_array(array: torch.Tensor) -> torch.Tensor: ...
+
+
+def to_torch_array(array: Any) -> torch.Tensor | None:
+    """Convert input to a torch tensor on the pt-expt device."""
+    if array is None:
+        return None
+    if torch.is_tensor(array):
+        return array.to(device=env.DEVICE)
+    return torch.as_tensor(array, device=env.DEVICE)

deepmd/pt_expt/descriptor/__init__.py

@@ -0,0 +1,16 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from .base_descriptor import (
+    BaseDescriptor,
+)
+from .se_e2_a import (
+    DescrptSeA,
+)
+from .se_r import (
+    DescrptSeR,
+)
+
+__all__ = [
+    "BaseDescriptor",
+    "DescrptSeA",
+    "DescrptSeR",
+]

deepmd/pt_expt/descriptor/base_descriptor.py

@@ -0,0 +1,10 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import importlib
+
+from deepmd.dpmodel.descriptor import (
+    make_base_descriptor,
+)
+
+torch = importlib.import_module("torch")
+
+BaseDescriptor = make_base_descriptor(torch.Tensor, "forward")