def test_atomic_distance_different_lattice():
"""Test that fractional and cartesian distances
between atoms in different lattices raises an error."""
lattice1 = Lattice(np.eye(3))
lattice2 = Lattice(2 * np.eye(3))
atm1 = Atom("He", [0, 0, 0], lattice=lattice1)
atm2 = Atom("He", [1, 0, 0], lattice=lattice2)
with pytest.raises(RuntimeError):
distance_fractional(atm1, atm2)
with pytest.raises(RuntimeError):
distance_cartesian(atm1, atm2)
def test_distance_different_lattice(self):
""" Test that fractional and cartesian distances
between atoms in different lattices raises an error. """
lattice1 = Lattice(np.eye(3))
lattice2 = Lattice(2 * np.eye(3))
atm1 = Atom("He", [0, 0, 0], lattice=lattice1)
atm2 = Atom("He", [1, 0, 0], lattice=lattice2)
with self.subTest("Fractional distance"):
with self.assertRaises(RuntimeError):
distance_fractional(atm1, atm2)
with self.subTest("Cartesian distance"):
with self.assertRaises(RuntimeError):
distance_cartesian(atm1, atm2)
def test_distance_cartesian(self):
""" Test the cartesian distance between atom """
lattice = Lattice(4 * np.eye(3)) # Cubic lattice side length 4 angs
atm1 = Atom("He", [0, 0, 0], lattice=lattice)
atm2 = Atom("He", [1, 0, 0], lattice=lattice)
self.assertEqual(distance_cartesian(atm1, atm2), 4.0)
def test_atomic_distance_cartesian():
"""Test the cartesian distance between atom"""
lattice = Lattice(4 * np.eye(3)) # Cubic lattice side length 4 angs
atm1 = Atom("He", [0, 0, 0], lattice=lattice)
atm2 = Atom("He", [1, 0, 0], lattice=lattice)
assert distance_cartesian(atm1, atm2) == 4.0