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'])
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'])