Merge branch 'devel' into devel-use_aparam_as_mask

Author: ChiahsinChu

deepmd/dpmodel/descriptor/se_r.py

@@ -6,13 +6,18 @@
     Union,
 )
 
+import array_api_compat
 import numpy as np
 
 from deepmd.dpmodel import (
     DEFAULT_PRECISION,
     PRECISION_DICT,
     NativeOP,
 )
+from deepmd.dpmodel.common import (
+    get_xp_precision,
+    to_numpy_array,
+)
 from deepmd.dpmodel.utils import (
     EmbeddingNet,
     EnvMat,
@@ -25,9 +30,6 @@
 from deepmd.dpmodel.utils.update_sel import (
     UpdateSel,
 )
-from deepmd.env import (
-    GLOBAL_NP_FLOAT_PRECISION,
-)
 from deepmd.utils.data_system import (
     DeepmdDataSystem,
 )
@@ -144,31 +146,33 @@ def __init__(
         self.env_protection = env_protection
 
         in_dim = 1  # not considiering type embedding
-        self.embeddings = NetworkCollection(
+        embeddings = NetworkCollection(
             ntypes=self.ntypes,
             ndim=(1 if self.type_one_side else 2),
             network_type="embedding_network",
         )
         if not self.type_one_side:
             raise NotImplementedError("type_one_side == False not implemented")
         for ii in range(self.ntypes):
-            self.embeddings[(ii,)] = EmbeddingNet(
+            embeddings[(ii,)] = EmbeddingNet(
                 in_dim,
                 self.neuron,
                 self.activation_function,
                 self.resnet_dt,
                 self.precision,
                 seed=child_seed(seed, ii),
             )
+        self.embeddings = embeddings
         self.env_mat = EnvMat(self.rcut, self.rcut_smth, protection=self.env_protection)
-        self.nnei = np.sum(self.sel)
+        self.nnei = np.sum(self.sel).item()
         self.davg = np.zeros(
             [self.ntypes, self.nnei, 1], dtype=PRECISION_DICT[self.precision]
         )
         self.dstd = np.ones(
             [self.ntypes, self.nnei, 1], dtype=PRECISION_DICT[self.precision]
         )
         self.orig_sel = self.sel
+        self.sel_cumsum = [0, *np.cumsum(self.sel).tolist()]
 
     def __setitem__(self, key, value):
         if key in ("avg", "data_avg", "davg"):
@@ -279,8 +283,9 @@ def cal_g(
         ss,
         ll,
     ):
+        xp = array_api_compat.array_namespace(ss)
         nf, nloc, nnei = ss.shape[0:3]
-        ss = ss.reshape(nf, nloc, nnei, 1)
+        ss = xp.reshape(ss, (nf, nloc, nnei, 1))
         # nf x nloc x nnei x ng
         gg = self.embeddings[(ll,)].call(ss)
         return gg
@@ -321,29 +326,34 @@ def call(
         sw
             The smooth switch function.
         """
+        xp = array_api_compat.array_namespace(coord_ext)
         del mapping
         # nf x nloc x nnei x 1
         rr, diff, ww = self.env_mat.call(
             coord_ext, atype_ext, nlist, self.davg, self.dstd, True
         )
         nf, nloc, nnei, _ = rr.shape
-        sec = np.append([0], np.cumsum(self.sel))
+        sec = self.sel_cumsum
 
         ng = self.neuron[-1]
-        xyz_scatter = np.zeros([nf, nloc, ng], dtype=PRECISION_DICT[self.precision])
+        xyz_scatter = xp.zeros(
+            [nf, nloc, ng], dtype=get_xp_precision(xp, self.precision)
+        )
         exclude_mask = self.emask.build_type_exclude_mask(nlist, atype_ext)
+        rr = xp.astype(rr, xyz_scatter.dtype)
         for tt in range(self.ntypes):
             mm = exclude_mask[:, :, sec[tt] : sec[tt + 1]]
             tr = rr[:, :, sec[tt] : sec[tt + 1], :]
-            tr = tr * mm[:, :, :, None]
+            tr = tr * xp.astype(mm[:, :, :, None], tr.dtype)
             gg = self.cal_g(tr, tt)
-            gg = np.mean(gg, axis=2)
+            gg = xp.mean(gg, axis=2)
             # nf x nloc x ng x 1
             xyz_scatter += gg * (self.sel[tt] / self.nnei)
 
         res_rescale = 1.0 / 5.0
         res = xyz_scatter * res_rescale
-        res = res.reshape(nf, nloc, ng).astype(GLOBAL_NP_FLOAT_PRECISION)
+        res = xp.reshape(res, (nf, nloc, ng))
+        res = xp.astype(res, get_xp_precision(xp, "global"))
         return res, None, None, None, ww
 
     def serialize(self) -> dict:
@@ -369,8 +379,8 @@ def serialize(self) -> dict:
             "env_mat": self.env_mat.serialize(),
             "embeddings": self.embeddings.serialize(),
             "@variables": {
-                "davg": self.davg,
-                "dstd": self.dstd,
+                "davg": to_numpy_array(self.davg),
+                "dstd": to_numpy_array(self.dstd),
             },
             "type_map": self.type_map,
         }

deepmd/jax/descriptor/__init__.py

@@ -5,8 +5,12 @@
 from deepmd.jax.descriptor.se_e2_a import (
     DescrptSeA,
 )
+from deepmd.jax.descriptor.se_e2_r import (
+    DescrptSeR,
+)
 
 __all__ = [
     "DescrptSeA",
+    "DescrptSeR",
     "DescrptDPA1",
 ]

deepmd/jax/descriptor/se_e2_r.py

@@ -0,0 +1,41 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    Any,
+)
+
+from deepmd.dpmodel.descriptor.se_r import DescrptSeR as DescrptSeRDP
+from deepmd.jax.common import (
+    ArrayAPIVariable,
+    flax_module,
+    to_jax_array,
+)
+from deepmd.jax.descriptor.base_descriptor import (
+    BaseDescriptor,
+)
+from deepmd.jax.utils.exclude_mask import (
+    PairExcludeMask,
+)
+from deepmd.jax.utils.network import (
+    NetworkCollection,
+)
+
+
+@BaseDescriptor.register("se_e2_r")
+@BaseDescriptor.register("se_r")
+@flax_module
+class DescrptSeR(DescrptSeRDP):
+    def __setattr__(self, name: str, value: Any) -> None:
+        if name in {"dstd", "davg"}:
+            value = to_jax_array(value)
+            if value is not None:
+                value = ArrayAPIVariable(value)
+        elif name in {"embeddings"}:
+            if value is not None:
+                value = NetworkCollection.deserialize(value.serialize())
+        elif name == "env_mat":
+            # env_mat doesn't store any value
+            pass
+        elif name == "emask":
+            value = PairExcludeMask(value.ntypes, value.exclude_types)
+
+        return super().__setattr__(name, value)

source/tests/array_api_strict/descriptor/se_e2_r.py

@@ -0,0 +1,32 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    Any,
+)
+
+from deepmd.dpmodel.descriptor.se_r import DescrptSeR as DescrptSeRDP
+
+from ..common import (
+    to_array_api_strict_array,
+)
+from ..utils.exclude_mask import (
+    PairExcludeMask,
+)
+from ..utils.network import (
+    NetworkCollection,
+)
+
+
+class DescrptSeR(DescrptSeRDP):
+    def __setattr__(self, name: str, value: Any) -> None:
+        if name in {"dstd", "davg"}:
+            value = to_array_api_strict_array(value)
+        elif name in {"embeddings"}:
+            if value is not None:
+                value = NetworkCollection.deserialize(value.serialize())
+        elif name == "env_mat":
+            # env_mat doesn't store any value
+            pass
+        elif name == "emask":
+            value = PairExcludeMask(value.ntypes, value.exclude_types)
+
+        return super().__setattr__(name, value)

source/tests/consistent/descriptor/test_se_r.py

@@ -12,6 +12,8 @@
 )
 
 from ..common import (
+    INSTALLED_ARRAY_API_STRICT,
+    INSTALLED_JAX,
     INSTALLED_PT,
     INSTALLED_TF,
     CommonTest,
@@ -33,14 +35,25 @@
     descrpt_se_r_args,
 )
 
+if INSTALLED_JAX:
+    from deepmd.jax.descriptor.se_e2_r import DescrptSeR as DescrptSeRJAX
+else:
+    DescrptSeRJAX = None
+if INSTALLED_ARRAY_API_STRICT:
+    from ...array_api_strict.descriptor.se_e2_r import (
+        DescrptSeR as DescrptSeRArrayAPIStrict,
+    )
+else:
+    DescrptSeRArrayAPIStrict = None
+
 
 @parameterized(
     (True, False),  # resnet_dt
     (True, False),  # type_one_side
     ([], [[0, 1]]),  # excluded_types
     ("float32", "float64"),  # precision
 )
-class TestSeA(CommonTest, DescriptorTest, unittest.TestCase):
+class TestSeR(CommonTest, DescriptorTest, unittest.TestCase):
     @property
     def data(self) -> dict:
         (
@@ -81,9 +94,31 @@ def skip_dp(self) -> bool:
         ) = self.param
         return not type_one_side or CommonTest.skip_dp
 
+    @property
+    def skip_jax(self) -> bool:
+        (
+            resnet_dt,
+            type_one_side,
+            excluded_types,
+            precision,
+        ) = self.param
+        return not type_one_side or not INSTALLED_JAX
+
+    @property
+    def skip_array_api_strict(self) -> bool:
+        (
+            resnet_dt,
+            type_one_side,
+            excluded_types,
+            precision,
+        ) = self.param
+        return not type_one_side or not INSTALLED_ARRAY_API_STRICT
+
     tf_class = DescrptSeRTF
     dp_class = DescrptSeRDP
     pt_class = DescrptSeRPT
+    jax_class = DescrptSeRJAX
+    array_api_strict_class = DescrptSeRArrayAPIStrict
     args = descrpt_se_r_args()
 
     def setUp(self):
@@ -148,6 +183,24 @@ def eval_pt(self, pt_obj: Any) -> Any:
             self.box,
         )
 
+    def eval_jax(self, jax_obj: Any) -> Any:
+        return self.eval_jax_descriptor(
+            jax_obj,
+            self.natoms,
+            self.coords,
+            self.atype,
+            self.box,
+        )
+
+    def eval_array_api_strict(self, array_api_strict_obj: Any) -> Any:
+        return self.eval_array_api_strict_descriptor(
+            array_api_strict_obj,
+            self.natoms,
+            self.coords,
+            self.atype,
+            self.box,
+        )
+
     def extract_ret(self, ret: Any, backend) -> tuple[np.ndarray, ...]:
         return (ret[0],)