def test_analyze_exceptions():
latt = Lattice(np.eye(2))
with pytest.raises(NoAtomsError):
latt.analyze()
latt.add_atom()
with pytest.raises(NoConnectionsError):
latt.analyze()
def test_position():
latt = Lattice(np.eye(2))
latt.add_atom([0.0, 0.0], "A")
latt.add_atom([0.5, 0.5], "B")
latt.add_connection("A", "A", 1)
latt.add_connection("A", "B", 1)
latt.analyze()
latt.build((4, 4), primitive=False)
assert_array_equal(latt.position(0), [0.0, 0.0])
assert_array_equal(latt.position(1), [0.5, 0.5])
assert_array_equal(latt.position(2), [0.0, 1.0])
assert_array_equal(latt.position(3), [0.5, 1.5])
def test_atom():
latt = Lattice(np.eye(2))
at1 = latt.add_atom([0.0, 0.0], "A")
at2 = latt.add_atom([0.5, 0.5], "B")
latt.add_connection("A", "A", 1)
latt.add_connection("A", "B", 1)
latt.analyze()
latt.build((4, 4), primitive=False)
assert latt.atom(0) == at1
assert latt.atom(1) == at2
assert latt.atom(2) == at1
assert latt.atom(3) == at2
def test_alpha():
latt = Lattice(np.eye(2))
latt.add_atom([0.0, 0.0], "A")
latt.add_atom([0.5, 0.5], "B")
latt.add_connection("A", "A", 1)
latt.add_connection("A", "B", 1)
latt.analyze()
latt.build((4, 4), primitive=False)
assert latt.alpha(0) == 0
assert latt.alpha(1) == 1
assert latt.alpha(2) == 0
assert latt.alpha(3) == 1
def test_add_connection():
latt = Lattice(np.eye(2))
latt.add_atom([0.0, 0.0], atom="A")
latt.add_atom([0.5, 0.5], atom="B")
latt.add_connection("A", "A", 1)
latt.add_connection("A", "B", 1)
latt.analyze()
# Assert neighbor atom index is right
assert all(latt.get_neighbors(alpha=0, distidx=0)[:, -1] == 1)
assert all(latt.get_neighbors(alpha=0, distidx=1)[:, -1] == 0)
assert all(latt.get_neighbors(alpha=1, distidx=0)[:, -1] == 0)
def test_build_exceptions():
latt = Lattice(np.eye(2))
latt.add_atom()
with pytest.raises(NoConnectionsError):
latt.build((5, 5))
latt.add_connections(analyze=False)
with pytest.raises(NotAnalyzedError):
latt.build((5, 5))
latt.analyze()
with pytest.raises(ValueError):
latt.build((5, 5, 5))