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fix pytest again
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kenko911 committed Sep 28, 2024
1 parent c57decd commit dd02491
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion m3gnet/models/tests/test_model.py
Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ def test_mfi_m3gnet(self):
self.assertTrue(np.allclose(vals_graph, [val, val]))

def test_potential(self):
self.structure.states = Structure(Lattice.cubic(3.30), ["Mo", "Mo"], [[0, 0, 0], [0.5, 0.5, 0.5]])
self.structure = Structure(Lattice.cubic(3.30), ["Mo", "Mo"], [[0, 0, 0], [0.5, 0.5, 0.5]])
e, f, s = self.potential.get_efs(self.structure)
self.assertAlmostEqual(e.numpy().item(), -21.3307, 3)
self.assertTrue(np.allclose(f.numpy().ravel(), np.zeros(shape=(2, 3)).ravel(), atol=1e-3))
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