def test_error_if_space_group_missing_from_dict(self):
crystal_info = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120}
with pytest.raises(ValueError) as exception_info:
Crystal.from_dict(crystal_info)
assert str(exception_info.value) == \
"Parameter: 'space_group' missing from input dictionary"
def test_atomic_sites_loaded_if_given(self):
crystal_info = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120,
"space_group": "R -3 c H", "sites": CALCITE_ATOMIC_SITES}
calcite = Crystal.from_dict(crystal_info)
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites
def test_can_create_crystal_from_dictionary(self):
crystal_info = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120,
"space_group": "R -3 c H"}
calcite = Crystal.from_dict(crystal_info)
assert calcite.a == 4.99
assert calcite.b == 4.99
assert calcite.c == 17.002
assert calcite.alpha == 90
assert calcite.beta == 90
assert calcite.gamma == 120
assert calcite.space_group == "R -3 c H"
