def test_element():
"""Test the `PseudoPotentialData.element` property."""
element = 'Ar'
pseudo = PseudoPotentialData(io.BytesIO(b'pseudo'))
assert pseudo.element is None
element = 'He'
pseudo.element = element
assert pseudo.element == element
with pytest.raises(ValueError, match=r'.* is not a valid element'):
pseudo.element = 'Aa'
pseudo.store()
with pytest.raises(
ModificationNotAllowed,
match='the attributes of a stored entity are immutable'):
pseudo.element = element
def test_md5():
"""Test the `PseudoPotentialData.md5` property."""
stream = io.BytesIO(b'pseudo')
md5 = md5_from_filelike(stream)
stream.seek(0)
pseudo = PseudoPotentialData(stream)
pseudo.element = 'Ar'
assert pseudo.md5 == md5
with pytest.raises(ValueError,
match=r'md5 does not match that of stored file.*'):
pseudo.md5 = 'abcdef0123456789'
pseudo.store()
with pytest.raises(
ModificationNotAllowed,
match='the attributes of a stored entity are immutable'):
pseudo.md5 = md5
def test_store():
"""Test the `PseudoPotentialData.store` method."""
stream = io.BytesIO(b'pseudo')
md5_correct = md5_from_filelike(stream)
md5_incorrect = 'abcdef0123456789'
stream.seek(0)
pseudo = PseudoPotentialData(io.BytesIO(b'pseudo'))
with pytest.raises(StoringNotAllowed,
match='no valid element has been defined.'):
pseudo.store()
pseudo.element = 'Ar'
pseudo.set_attribute(PseudoPotentialData._key_md5, md5_incorrect) # pylint: disable=protected-access
with pytest.raises(StoringNotAllowed,
match=r'md5 does not match that of stored file:'):
pseudo.store()
pseudo.md5 = md5_correct
result = pseudo.store()
assert result is pseudo
assert pseudo.is_stored