def test_user_can_set_an_array():
reference = Molecule(atoms)
reference.set_array("numbers", [1, 2, 3])
numbers = reference.get_array("numbers")
assert numbers[0] == 1
assert numbers[1] == 2
assert numbers[2] == 3
reference.set_array("numbers", None)
reference.set_array("numbers", None)
with pytest.raises(Exception) as error:
reference.get_array("numbers")
assert error.value.args[0] == "numbers"
reference.set_array("numbers", [1, 2, 3], None)
numbers = reference.get_array("numbers")
assert numbers[0] == 1
def test_user_can_pass_information_from_mol_to_mol():
reference = Molecule(atoms)
ref = reference.get_number_of_atoms()
molecule = Molecule(symbols=reference)
nat = molecule.get_number_of_atoms()
assert nat == ref
positions = molecule.get_positions()
assert positions[0][2] == 0
assert positions[1][2] == 1
assert positions[2][2] == 2
numbers = molecule.get_array("numbers")
assert numbers[0] == 1
def test_user_can_copy_an_array():
reference = Molecule(atoms)
numbers = reference.get_array("numbers", True)
assert numbers[0] == 1