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Commit 70eab38f authored by Ignacio Pickering's avatar Ignacio Pickering Committed by Farhad Ramezanghorbani
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small fix in methane, had a missing atom (#288)

parent b83f824a
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tests/test_aev.py
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...@@ -357,7 +357,7 @@ class TestAEVOnBoundary(unittest.TestCase): ...@@ -357,7 +357,7 @@ class TestAEVOnBoundary(unittest.TestCase):
[-0.1, 1.0, -0.1], [-0.1, 1.0, -0.1],
[-0.1, -0.1, 1.0], [-0.1, -0.1, 1.0],
[-1.0, -1.0, -1.0]]], dtype=torch.double) [-1.0, -1.0, -1.0]]], dtype=torch.double)
self.species = torch.tensor([[1, 0, 0, 0]]) self.species = torch.tensor([[1, 0, 0, 0, 0]])
self.pbc = torch.ones(3, dtype=torch.bool) self.pbc = torch.ones(3, dtype=torch.bool)
self.v1, self.v2, self.v3 = self.cell self.v1, self.v2, self.v3 = self.cell
self.center_coordinates = self.coordinates + 0.5 * (self.v1 + self.v2 + self.v3) self.center_coordinates = self.coordinates + 0.5 * (self.v1 + self.v2 + self.v3)
......
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