Merge branch 'devel' into devel

Signed-off-by: Anyang Peng <137014849+anyangml@users.noreply.github.com>

deepmd/pt/model/descriptor/se_a.py

@@ -459,6 +459,7 @@ def forward(
         else:
             assert self.filter_layers is not None
             dmatrix = dmatrix.view(-1, self.nnei, 4)
+            dmatrix = dmatrix.to(dtype=self.prec)
             nfnl = dmatrix.shape[0]
             # pre-allocate a shape to pass jit
             xyz_scatter = torch.zeros(
@@ -489,8 +490,8 @@ def forward(
         result = result.view(-1, nloc, self.filter_neuron[-1] * self.axis_neuron)
         rot_mat = rot_mat.view([-1, nloc] + list(rot_mat.shape[1:]))  # noqa:RUF005
         return (
-            result,
-            rot_mat,
+            result.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION),
+            rot_mat.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION),
             None,
             None,
             sw,

source/tests/consistent/common.py

@@ -262,6 +262,7 @@ def test_tf_consistent_with_ref(self):
             np.testing.assert_allclose(
                 rr1.ravel(), rr2.ravel(), rtol=self.rtol, atol=self.atol
             )
+            assert rr1.dtype == rr2.dtype, f"{rr1.dtype} != {rr2.dtype}"
 
     def test_tf_self_consistent(self):
         """Test whether TF is self consistent."""
@@ -276,6 +277,7 @@ def test_tf_self_consistent(self):
         np.testing.assert_equal(data1, data2)
         for rr1, rr2 in zip(ret1, ret2):
             np.testing.assert_allclose(rr1, rr2, rtol=self.rtol, atol=self.atol)
+            assert rr1.dtype == rr2.dtype, f"{rr1.dtype} != {rr2.dtype}"
 
     def test_dp_consistent_with_ref(self):
         """Test whether DP and reference are consistent."""
@@ -293,6 +295,7 @@ def test_dp_consistent_with_ref(self):
         np.testing.assert_equal(data1, data2)
         for rr1, rr2 in zip(ret1, ret2):
             np.testing.assert_allclose(rr1, rr2, rtol=self.rtol, atol=self.atol)
+            assert rr1.dtype == rr2.dtype, f"{rr1.dtype} != {rr2.dtype}"
 
     def test_dp_self_consistent(self):
         """Test whether DP is self consistent."""
@@ -306,6 +309,7 @@ def test_dp_self_consistent(self):
         for rr1, rr2 in zip(ret1, ret2):
             if isinstance(rr1, np.ndarray) and isinstance(rr2, np.ndarray):
                 np.testing.assert_allclose(rr1, rr2, rtol=self.rtol, atol=self.atol)
+                assert rr1.dtype == rr2.dtype, f"{rr1.dtype} != {rr2.dtype}"
             else:
                 self.assertEqual(rr1, rr2)
 
@@ -330,6 +334,7 @@ def test_pt_consistent_with_ref(self):
         np.testing.assert_equal(data1, data2)
         for rr1, rr2 in zip(ret1, ret2):
             np.testing.assert_allclose(rr1, rr2, rtol=self.rtol, atol=self.atol)
+            assert rr1.dtype == rr2.dtype, f"{rr1.dtype} != {rr2.dtype}"
 
     def test_pt_self_consistent(self):
         """Test whether PT is self consistent."""
@@ -343,6 +348,7 @@ def test_pt_self_consistent(self):
         for rr1, rr2 in zip(ret1, ret2):
             if isinstance(rr1, np.ndarray) and isinstance(rr2, np.ndarray):
                 np.testing.assert_allclose(rr1, rr2, rtol=self.rtol, atol=self.atol)
+                assert rr1.dtype == rr2.dtype, f"{rr1.dtype} != {rr2.dtype}"
             else:
                 self.assertEqual(rr1, rr2)
 

source/tests/consistent/descriptor/test_se_e2_a.py

@@ -39,6 +39,7 @@
     (True, False),  # resnet_dt
     (True, False),  # type_one_side
     ([], [[0, 1]]),  # excluded_types
+    ("float32", "float64"),  # precision
 )
 class TestSeA(CommonTest, DescriptorTest, unittest.TestCase):
     @property
@@ -47,6 +48,7 @@ def data(self) -> dict:
             resnet_dt,
             type_one_side,
             excluded_types,
+            precision,
         ) = self.param
         return {
             "sel": [10, 10],
@@ -57,6 +59,7 @@ def data(self) -> dict:
             "resnet_dt": resnet_dt,
             "type_one_side": type_one_side,
             "exclude_types": excluded_types,
+            "precision": precision,
             "seed": 1145141919810,
         }
 
@@ -66,6 +69,7 @@ def skip_pt(self) -> bool:
             resnet_dt,
             type_one_side,
             excluded_types,
+            precision,
         ) = self.param
         return not type_one_side or CommonTest.skip_pt
 
@@ -75,6 +79,7 @@ def skip_dp(self) -> bool:
             resnet_dt,
             type_one_side,
             excluded_types,
+            precision,
         ) = self.param
         return not type_one_side or CommonTest.skip_dp
 
@@ -147,3 +152,35 @@ def eval_pt(self, pt_obj: Any) -> Any:
 
     def extract_ret(self, ret: Any, backend) -> Tuple[np.ndarray, ...]:
         return (ret[0],)
+
+    @property
+    def rtol(self) -> float:
+        """Relative tolerance for comparing the return value."""
+        (
+            resnet_dt,
+            type_one_side,
+            excluded_types,
+            precision,
+        ) = self.param
+        if precision == "float64":
+            return 1e-10
+        elif precision == "float32":
+            return 1e-4
+        else:
+            raise ValueError(f"Unknown precision: {precision}")
+
+    @property
+    def atol(self) -> float:
+        """Absolute tolerance for comparing the return value."""
+        (
+            resnet_dt,
+            type_one_side,
+            excluded_types,
+            precision,
+        ) = self.param
+        if precision == "float64":
+            return 1e-10
+        elif precision == "float32":
+            return 1e-4
+        else:
+            raise ValueError(f"Unknown precision: {precision}")