Python Molecule.new_array Examples

Example #1

def test_user_cannot_create_existing_array():
    reference = Molecule(atoms)
    reference.new_array("symbol", ["H", "H", "C"])
    with pytest.raises(Exception) as error:
        reference.new_array("symbol", ["H", "H", "C"])
    assert error.value.args[0] == 'Array "symbol" already present'

Example #2

def test_user_cannot_create_array_with_different_size():
    reference = Molecule(atoms)
    with pytest.raises(Exception) as error:
        reference.new_array("symbol", [])
    assert error.value.args[0] == 'Array "symbol" has wrong length: 0 != 3.'