def test_atom_invalid_position(self):
atom = Atom(name='invalidSite')
with pytest.raises(ValueError) as e:
atom.position = [0, 0, 0, 0]
assert 'Position of shape (3,) is not valid. ' \
'Accepted values: (a.) 3-tuple, (b.) list of length 3 ' \
'(c.) np.array or unyt.unyt_array of shape (3,)' in e
def test_atom_list_position(self):
atom = Atom()
atom.position = [2.0, 2.0, 2.0]
u.assert_allclose_units(atom.position, (2.0, 2.0, 2.0) * u.nm)
def test_atom_tuple_position(self):
atom = Atom()
atom.position = (2.0, 2.0, 2.0)
u.assert_allclose_units(atom.position, [2.0, 2.0, 2.0] * u.nm)
def test_position_assignment_invalid(self):
atom1 = Atom(name="Site")
with pytest.raises(ValidationError) as e:
atom1.position = "invalid"