Revert "fix NoneType self.model in UTs"

This reverts commit 8082b49.
deepmodeling · Jan 26, 2024 · 1f09437 · 1f09437
1 parent b7712cd
commit 1f09437
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Showing 7 changed files with 6 additions and 117 deletions.
diff --git a/source/tests/pt/test_autodiff.py b/source/tests/pt/test_autodiff.py
@@ -47,9 +47,6 @@ def stretch_box(old_coord, old_box, new_box):
 
 
 class TestForce:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
@@ -88,9 +85,6 @@ def ff(_coord):
 
 
 class TestVirial:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
@@ -135,9 +129,6 @@ def ff(bb):
 
 
 class TestEnergyModelSeAForce(unittest.TestCase, TestForce):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_se_e2_a)
         sampled = make_sample(model_params)
@@ -146,9 +137,6 @@ def setUp(self):
 
 
 class TestEnergyModelSeAVirial(unittest.TestCase, TestVirial):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_se_e2_a)
         sampled = make_sample(model_params)
@@ -157,9 +145,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA1Force(unittest.TestCase, TestForce):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -168,9 +153,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA1Virial(unittest.TestCase, TestVirial):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -179,9 +161,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA2Force(unittest.TestCase, TestForce):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -197,9 +176,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPAUniVirial(unittest.TestCase, TestVirial):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][

diff --git a/source/tests/pt/test_permutation.py b/source/tests/pt/test_permutation.py
@@ -197,12 +197,10 @@ def make_sample(model_params):
 
 
 class TestPermutation:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)
@@ -238,9 +236,6 @@ def test(
 
 
 class TestEnergyModelSeA(unittest.TestCase, TestPermutation):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_se_e2_a)
         sampled = make_sample(model_params)
@@ -249,9 +244,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA1(unittest.TestCase, TestPermutation):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -260,9 +252,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA2(unittest.TestCase, TestPermutation):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -278,9 +267,6 @@ def setUp(self):
 
 
 class TestForceModelDPA2(unittest.TestCase, TestPermutation):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -299,9 +285,6 @@ def setUp(self):
 
 @unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, TestPermutation):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         sampled = make_sample(model_params)
@@ -311,9 +294,6 @@ def setUp(self):
 
 @unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, TestPermutation):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         model_params["fitting_net"]["type"] = "direct_force_ener"

diff --git a/source/tests/pt/test_permutation_denoise.py b/source/tests/pt/test_permutation_denoise.py
@@ -35,12 +35,10 @@
 
 
 class TestPermutationDenoise:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)
@@ -70,9 +68,6 @@ def test(
 
 
 class TestDenoiseModelDPA1(unittest.TestCase, TestPermutationDenoise):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -81,9 +76,6 @@ def setUp(self):
 
 
 class TestDenoiseModelDPA2(unittest.TestCase, TestPermutationDenoise):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][

diff --git a/source/tests/pt/test_rot.py b/source/tests/pt/test_rot.py
@@ -26,12 +26,10 @@
 
 
 class TestRot:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
+        self.model = None
         prec = 1e-10
         natoms = 5
         cell = 10.0 * torch.eye(3, dtype=dtype).to(env.DEVICE)
@@ -113,9 +111,6 @@ def test(
 
 
 class TestEnergyModelSeA(unittest.TestCase, TestRot):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_se_e2_a)
         sampled = make_sample(model_params)
@@ -124,9 +119,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA1(unittest.TestCase, TestRot):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -135,9 +127,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA2(unittest.TestCase, TestRot):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -153,9 +142,6 @@ def setUp(self):
 
 
 class TestForceModelDPA2(unittest.TestCase, TestRot):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -174,9 +160,6 @@ def setUp(self):
 
 @unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, TestRot):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         sampled = make_sample(model_params)
@@ -186,9 +169,6 @@ def setUp(self):
 
 @unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, TestRot):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         model_params["fitting_net"]["type"] = "direct_force_ener"

diff --git a/source/tests/pt/test_rot_denoise.py b/source/tests/pt/test_rot_denoise.py
@@ -24,12 +24,10 @@
 
 
 class TestRotDenoise:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
+        self.model = None
         prec = 1e-10
         natoms = 5
         cell = 10.0 * torch.eye(3, dtype=dtype).to(env.DEVICE)
@@ -101,9 +99,6 @@ def test(
 
 
 class TestDenoiseModelDPA1(unittest.TestCase, TestRotDenoise):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -112,9 +107,6 @@ def setUp(self):
 
 
 class TestDenoiseModelDPA2(unittest.TestCase, TestRotDenoise):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][

diff --git a/source/tests/pt/test_trans.py b/source/tests/pt/test_trans.py
@@ -26,12 +26,10 @@
 
 
 class TestTrans:
-    def __init__(self):
-        self.model = None
-
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)
@@ -69,9 +67,6 @@ def test(
 
 
 class TestEnergyModelSeA(unittest.TestCase, TestTrans):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_se_e2_a)
         sampled = make_sample(model_params)
@@ -80,9 +75,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA1(unittest.TestCase, TestTrans):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_dpa1)
         sampled = make_sample(model_params)
@@ -91,9 +83,6 @@ def setUp(self):
 
 
 class TestEnergyModelDPA2(unittest.TestCase, TestTrans):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -109,9 +98,6 @@ def setUp(self):
 
 
 class TestForceModelDPA2(unittest.TestCase, TestTrans):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params_sample = copy.deepcopy(model_dpa2)
         model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
@@ -130,9 +116,6 @@ def setUp(self):
 
 @unittest.skip("hybrid not supported at the moment")
 class TestEnergyModelHybrid(unittest.TestCase, TestTrans):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         sampled = make_sample(model_params)
@@ -142,9 +125,6 @@ def setUp(self):
 
 @unittest.skip("hybrid not supported at the moment")
 class TestForceModelHybrid(unittest.TestCase, TestTrans):
-    def __init__(self):
-        super().__init__()
-
     def setUp(self):
         model_params = copy.deepcopy(model_hybrid)
         model_params["fitting_net"]["type"] = "direct_force_ener"