示例#1
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def test_analyze_exceptions():
    latt = Lattice(np.eye(2))
    with pytest.raises(NoAtomsError):
        latt.analyze()

    latt.add_atom()
    with pytest.raises(NoConnectionsError):
        latt.analyze()
示例#2
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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])
示例#3
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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
示例#4
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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
示例#5
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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)
示例#6
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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))