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test: ut for the smoothness when pair exclusion presents #3650

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Apr 8, 2024
+27 −2
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test: ut for the smoothness when pair exclusion presents #3650

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29 changes: 27 additions & 2 deletions source/tests/pt/model/test_smooth.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,9 @@ def test(

natoms = 10
cell = 8.6 * torch.eye(3, dtype=dtype, device=env.DEVICE)
atype = torch.randint(0, 3, [natoms], device=env.DEVICE)
atype0 = torch.arange(3, dtype=dtype, device=env.DEVICE)
atype1 = torch.randint(0, 3, [natoms - 3], device=env.DEVICE)
atype = torch.cat([atype0, atype1]).view([natoms])
coord0 = torch.tensor(
[
0.0,
Expand Down Expand Up @@ -148,7 +150,6 @@ def setUp(self):
self.epsilon, self.aprec = None, None


# @unittest.skip("dpa-1 not smooth at the moment")
class TestEnergyModelDPA1(unittest.TestCase, SmoothTest):
def setUp(self):
model_params = copy.deepcopy(model_dpa1)
Expand All @@ -160,6 +161,30 @@ def setUp(self):
self.aprec = 1e-5


class TestEnergyModelDPA1Excl1(unittest.TestCase, SmoothTest):
def setUp(self):
model_params = copy.deepcopy(model_dpa1)
model_params["pair_exclude_types"] = [[0, 1]]
self.type_split = True
self.model = get_model(model_params).to(env.DEVICE)
# less degree of smoothness,
# error can be systematically removed by reducing epsilon
self.epsilon = 1e-5
self.aprec = 1e-5


class TestEnergyModelDPA1Excl12(unittest.TestCase, SmoothTest):
def setUp(self):
model_params = copy.deepcopy(model_dpa1)
model_params["pair_exclude_types"] = [[0, 1], [0, 2]]
self.type_split = True
self.model = get_model(model_params).to(env.DEVICE)
# less degree of smoothness,
# error can be systematically removed by reducing epsilon
self.epsilon = 1e-5
self.aprec = 1e-5


class TestEnergyModelDPA2(unittest.TestCase, SmoothTest):
def setUp(self):
model_params = copy.deepcopy(model_dpa2)
Expand Down