feat(jax): freeze to StableXLO & DeepEval (deepmodeling#4256)

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit

## Release Notes

- **New Features**
- Introduced support for `.hlo` file extensions in model loading and
saving functionalities.
- Added a `DeepEval` class for enhanced deep learning model evaluation
in molecular simulations.
- Implemented a new `HLO` class for managing model predictions within a
deep learning framework.

- **Bug Fixes**
- Improved handling of suffixes and backend names in test cases for
better consistency.

- **Documentation**
	- Added SPDX license identifier to relevant files.

- **Chores**
	- Refactored internal methods to streamline model prediction processes.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>

deepmd/backend/jax.py

@@ -34,11 +34,11 @@ class JAXBackend(Backend):
     features: ClassVar[Backend.Feature] = (
         Backend.Feature.IO
         | Backend.Feature.ENTRY_POINT
-        # | Backend.Feature.DEEP_EVAL
+        | Backend.Feature.DEEP_EVAL
         | Backend.Feature.NEIGHBOR_STAT
     )
     """The features of the backend."""
-    suffixes: ClassVar[list[str]] = [".jax"]
+    suffixes: ClassVar[list[str]] = [".hlo", ".jax"]
     """The suffixes of the backend."""
 
     def is_available(self) -> bool:
@@ -71,7 +71,11 @@ def deep_eval(self) -> type["DeepEvalBackend"]:
         type[DeepEvalBackend]
             The Deep Eval backend of the backend.
         """
-        raise NotImplementedError
+        from deepmd.jax.infer.deep_eval import (
+            DeepEval,
+        )
+
+        return DeepEval
 
     @property
     def neighbor_stat(self) -> type["NeighborStat"]:

deepmd/dpmodel/descriptor/se_e2_a.py

@@ -555,7 +555,7 @@ def call(
             coord_ext, atype_ext, nlist, self.davg, self.dstd
         )
         nf, nloc, nnei, _ = rr.shape
-        sec = xp.asarray(self.sel_cumsum)
+        sec = self.sel_cumsum
 
         ng = self.neuron[-1]
         gr = xp.zeros([nf * nloc, ng, 4], dtype=self.dstd.dtype)

deepmd/dpmodel/model/make_model.py

@@ -1,5 +1,6 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
+    Callable,
     Optional,
 )
 
@@ -39,6 +40,95 @@
 )
 
 
+def model_call_from_call_lower(
+    *,  # enforce keyword-only arguments
+    call_lower: Callable[
+        [
+            np.ndarray,
+            np.ndarray,
+            np.ndarray,
+            Optional[np.ndarray],
+            Optional[np.ndarray],
+            bool,
+        ],
+        dict[str, np.ndarray],
+    ],
+    rcut: float,
+    sel: list[int],
+    mixed_types: bool,
+    model_output_def: ModelOutputDef,
+    coord: np.ndarray,
+    atype: np.ndarray,
+    box: Optional[np.ndarray] = None,
+    fparam: Optional[np.ndarray] = None,
+    aparam: Optional[np.ndarray] = None,
+    do_atomic_virial: bool = False,
+):
+    """Return model prediction from lower interface.
+
+    Parameters
+    ----------
+    coord
+        The coordinates of the atoms.
+        shape: nf x (nloc x 3)
+    atype
+        The type of atoms. shape: nf x nloc
+    box
+        The simulation box. shape: nf x 9
+    fparam
+        frame parameter. nf x ndf
+    aparam
+        atomic parameter. nf x nloc x nda
+    do_atomic_virial
+        If calculate the atomic virial.
+
+    Returns
+    -------
+    ret_dict
+        The result dict of type dict[str,np.ndarray].
+        The keys are defined by the `ModelOutputDef`.
+
+    """
+    nframes, nloc = atype.shape[:2]
+    cc, bb, fp, ap = coord, box, fparam, aparam
+    del coord, box, fparam, aparam
+    if bb is not None:
+        coord_normalized = normalize_coord(
+            cc.reshape(nframes, nloc, 3),
+            bb.reshape(nframes, 3, 3),
+        )
+    else:
+        coord_normalized = cc.copy()
+    extended_coord, extended_atype, mapping = extend_coord_with_ghosts(
+        coord_normalized, atype, bb, rcut
+    )
+    nlist = build_neighbor_list(
+        extended_coord,
+        extended_atype,
+        nloc,
+        rcut,
+        sel,
+        distinguish_types=not mixed_types,
+    )
+    extended_coord = extended_coord.reshape(nframes, -1, 3)
+    model_predict_lower = call_lower(
+        extended_coord,
+        extended_atype,
+        nlist,
+        mapping,
+        fparam=fp,
+        aparam=ap,
+        do_atomic_virial=do_atomic_virial,
+    )
+    model_predict = communicate_extended_output(
+        model_predict_lower,
+        model_output_def,
+        mapping,
+        do_atomic_virial=do_atomic_virial,
+    )
+    return model_predict
+
+
 def make_model(T_AtomicModel: type[BaseAtomicModel]):
     """Make a model as a derived class of an atomic model.
 
@@ -130,45 +220,23 @@ def call(
                 The keys are defined by the `ModelOutputDef`.
 
             """
-            nframes, nloc = atype.shape[:2]
             cc, bb, fp, ap, input_prec = self.input_type_cast(
                 coord, box=box, fparam=fparam, aparam=aparam
             )
             del coord, box, fparam, aparam
-            if bb is not None:
-                coord_normalized = normalize_coord(
-                    cc.reshape(nframes, nloc, 3),
-                    bb.reshape(nframes, 3, 3),
-                )
-            else:
-                coord_normalized = cc.copy()
-            extended_coord, extended_atype, mapping = extend_coord_with_ghosts(
-                coord_normalized, atype, bb, self.get_rcut()
-            )
-            nlist = build_neighbor_list(
-                extended_coord,
-                extended_atype,
-                nloc,
-                self.get_rcut(),
-                self.get_sel(),
-                distinguish_types=not self.mixed_types(),
-            )
-            extended_coord = extended_coord.reshape(nframes, -1, 3)
-            model_predict_lower = self.call_lower(
-                extended_coord,
-                extended_atype,
-                nlist,
-                mapping,
+            model_predict = model_call_from_call_lower(
+                call_lower=self.call_lower,
+                rcut=self.get_rcut(),
+                sel=self.get_sel(),
+                mixed_types=self.mixed_types(),
+                model_output_def=self.model_output_def(),
+                coord=cc,
+                atype=atype,
+                box=bb,
                 fparam=fp,
                 aparam=ap,
                 do_atomic_virial=do_atomic_virial,
             )
-            model_predict = communicate_extended_output(
-                model_predict_lower,
-                self.model_output_def(),
-                mapping,
-                do_atomic_virial=do_atomic_virial,
-            )
             model_predict = self.output_type_cast(model_predict, input_prec)
             return model_predict
 

deepmd/dpmodel/utils/serialization.py

@@ -90,7 +90,7 @@ def save_dp_model(filename: str, model_dict: dict) -> None:
         # use UTC+0 time
         "time": str(datetime.datetime.now(tz=datetime.timezone.utc)),
     }
-    if filename_extension == ".dp":
+    if filename_extension in (".dp", ".hlo"):
         variable_counter = Counter()
         with h5py.File(filename, "w") as f:
             model_dict = traverse_model_dict(
@@ -141,7 +141,7 @@ def load_dp_model(filename: str) -> dict:
         The loaded model dict, including meta information.
     """
     filename_extension = Path(filename).suffix
-    if filename_extension == ".dp":
+    if filename_extension in {".dp", ".hlo"}:
         with h5py.File(filename, "r") as f:
             model_dict = json.loads(f.attrs["json"])
             model_dict = traverse_model_dict(model_dict, lambda x: f[x][()].copy())

deepmd/jax/env.py

@@ -8,6 +8,7 @@
 from flax import (
     nnx,
 )
+from jax import export as jax_export
 
 jax.config.update("jax_enable_x64", True)
 # jax.config.update("jax_debug_nans", True)
@@ -16,4 +17,5 @@
     "jax",
     "jnp",
     "nnx",
+    "jax_export",
 ]

deepmd/jax/infer/__init__.py

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