Recovered all the skipped test for hybrid descriptor

deepmd/dpmodel/descriptor/hybrid.py

@@ -176,7 +176,7 @@
         """
         out_descriptor = []
         out_gr = []
-        out_g2 = []
+        out_g2 = None
         out_h2 = None
         out_sw = None
         if self.sel_no_mixed_types is not None:
@@ -199,15 +199,9 @@
             out_descriptor.append(odescriptor)
             if gr is not None:
                 out_gr.append(gr)
-            if g2 is not None:
-                out_g2.append(g2)
-            if self.get_rcut() == descrpt.get_rcut():
-                out_h2 = h2
-                out_sw = sw
 
         out_descriptor = np.concatenate(out_descriptor, axis=-1)
         out_gr = np.concatenate(out_gr, axis=-2) if out_gr else None
-        out_g2 = np.concatenate(out_g2, axis=-1) if out_g2 else None
         return out_descriptor, out_gr, out_g2, out_h2, out_sw
 
     @classmethod

deepmd/pt/model/descriptor/hybrid.py

@@ -200,7 +200,7 @@
         """
         out_descriptor = []
         out_gr = []
-        out_g2 = []
+        out_g2: Optional[torch.Tensor] = None
         out_h2: Optional[torch.Tensor] = None
         out_sw: Optional[torch.Tensor] = None
         if self.sel_no_mixed_types is not None:
@@ -225,14 +225,8 @@
             out_descriptor.append(odescriptor)
             if gr is not None:
                 out_gr.append(gr)
-            if g2 is not None:
-                out_g2.append(g2)
-            if self.get_rcut() == descrpt.get_rcut():
-                out_h2 = h2
-                out_sw = sw
         out_descriptor = torch.cat(out_descriptor, dim=-1)
         out_gr = torch.cat(out_gr, dim=-2) if out_gr else None
-        out_g2 = torch.cat(out_g2, dim=-1) if out_g2 else None
         return out_descriptor, out_gr, out_g2, out_h2, out_sw
 
     @classmethod

source/tests/pt/model/test_autodiff.py

@@ -19,6 +19,7 @@
     eval_model,
     model_dpa1,
     model_dpa2,
+    model_hybrid,
     model_se_e2_a,
     model_zbl,
 )
@@ -192,6 +193,20 @@ def setUp(self):
         self.model = get_model(model_params).to(env.DEVICE)
 
 
+class TestEnergyModelHybridForce(unittest.TestCase, ForceTest):
+    def setUp(self):
+        model_params = copy.deepcopy(model_hybrid)
+        self.type_split = True
+        self.model = get_model(model_params).to(env.DEVICE)
+
+
+class TestEnergyModelHybridVirial(unittest.TestCase, VirialTest):
+    def setUp(self):
+        model_params = copy.deepcopy(model_hybrid)
+        self.type_split = True
+        self.model = get_model(model_params).to(env.DEVICE)
+
+
 class TestEnergyModelZBLForce(unittest.TestCase, ForceTest):
     def setUp(self):
         model_params = copy.deepcopy(model_zbl)

source/tests/pt/model/test_jit.py

@@ -101,7 +101,6 @@ def tearDown(self):
         JITTest.tearDown(self)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, JITTest):
     def setUp(self):
         input_json = str(Path(__file__).parent / "water/se_atten.json")
@@ -118,7 +117,6 @@ def tearDown(self):
         JITTest.tearDown(self)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid2(unittest.TestCase, JITTest):
     def setUp(self):
         input_json = str(Path(__file__).parent / "water/se_atten.json")
@@ -128,7 +126,7 @@ def setUp(self):
         self.config["training"]["training_data"]["systems"] = data_file
         self.config["training"]["validation_data"]["systems"] = data_file
         self.config["model"] = deepcopy(model_hybrid)
-        self.config["model"]["descriptor"]["hybrid_mode"] = "sequential"
+        # self.config["model"]["descriptor"]["hybrid_mode"] = "sequential"
         self.config["training"]["numb_steps"] = 10
         self.config["training"]["save_freq"] = 10
 

source/tests/pt/model/test_null_input.py

@@ -119,15 +119,13 @@ def setUp(self):
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, NullTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         self.type_split = True
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, NullTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)

source/tests/pt/model/test_permutation.py

@@ -279,15 +279,13 @@ def setUp(self):
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, PermutationTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         self.type_split = True
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, PermutationTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)

source/tests/pt/model/test_rot.py

@@ -154,15 +154,13 @@ def setUp(self):
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, RotTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         self.type_split = True
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, RotTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)

source/tests/pt/model/test_smooth.py

@@ -195,7 +195,6 @@ def setUp(self):
         self.epsilon, self.aprec = None, None
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, SmoothTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)

source/tests/pt/model/test_trans.py

@@ -110,15 +110,13 @@ def setUp(self):
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, TransTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         self.type_split = True
         self.model = get_model(model_params).to(env.DEVICE)
 
 
-@unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, TransTest):
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)