Example #1
0
def test4():
    swnt = SWNT((10, 5))

    assert_equal(swnt.element1, 'C')
    assert_equal(swnt.element2, 'C')
    print(swnt)
    print(swnt.basis)
    print(swnt.unit_cell)
    print(type(swnt.basis))

    print(swnt)
    print(swnt.basis)
    print(swnt.basis[:2])
    print(type(swnt.basis[:2]))
    print(swnt.crystal_cell)
    print(swnt.crystal_cell.basis)

    swnt.element1 = 'N'
    assert_equal(swnt.element1, 'N')
    print(swnt)

    swnt.element2 = 'Ar'
    assert_equal(swnt.element2, 'Ar')
    print(swnt)
    assert_equal(swnt.unit_cell.basis.symbols.tolist()[:2], ['N', 'Ar'])
    assert_equal(swnt.crystal_cell.basis.symbols.tolist()[:2], ['N', 'Ar'])
    assert_equal(swnt.basis, ['N', 'Ar'])
Example #2
0
def test6():
    swnt = SWNT((10, 5), element1='B', element2='N')
    assert_equal(swnt.element1, 'B')
    assert_equal(swnt.element2, 'N')
    print(swnt)
    print(swnt.unit_cell)
    swnt.element1 = 'N'
    swnt.element2 = 'B'

    assert_equal(swnt.element1, 'N')
    assert_equal(swnt.element2, 'B')

    print(swnt)
    print(swnt.unit_cell)

    assert_equal(swnt.unit_cell.basis.symbols.tolist()[:2], ['N', 'B'])
    assert_equal(swnt.crystal_cell.basis.symbols.tolist()[:2], ['N', 'B'])
    assert_equal(swnt.basis, ['N', 'B'])