def modify(self, **modify):
if "xc" in modify:
xc_type = modify["xc"]
self._set_default_path_dict()
if xc_type not in self.pot_path_dict:
raise ValueError("xc type not implemented: " + xc_type)
GenericParameters.modify(self, **modify)
if self._structure is not None:
self._set_potential_paths()
class TestGenericParameters(unittest.TestCase):
def setUp(self):
self.generic_parameters_empty = GenericParameters()
self.generic_parameters_str = GenericParameters()
my_str = '''\
par_1 1
par_2 ab
count 0
write_restart True
read_restart False'''
self.generic_parameters_str.load_string(my_str)
def test_load_string(self):
self.assertEqual(self.generic_parameters_str.get("par_1"), 1)
self.assertEqual(self.generic_parameters_str.get("par_2"), 'ab')
self.assertEqual(self.generic_parameters_str.get("count"), 0)
self.assertTrue(self.generic_parameters_str.get("write_restart"))
self.assertFalse(self.generic_parameters_str.get("read_restart"))
def test_get_pandas(self):
self.assertEqual(
str(self.generic_parameters_empty.get_pandas()),
str(pandas.DataFrame(columns=['Parameter', 'Value', 'Comment'])))
def test_modify(self):
self.assertEqual(self.generic_parameters_str.get("par_1"), 1)
self.generic_parameters_str.modify(par_1=3)
self.assertEqual(self.generic_parameters_str.get("par_1"), 3)
def test_remove_keys(self):
self.assertFalse(self.generic_parameters_str.get("read_restart"))
data_frame_all_entries = deepcopy(self.generic_parameters_str)
self.generic_parameters_str.remove_keys(["read_restart"])
self.assertNotEqual(str(self.generic_parameters_str.get_pandas()),
str(data_frame_all_entries.get_pandas()))
self.generic_parameters_str.set(read_restart=False)
self.assertFalse(self.generic_parameters_str.get("read_restart"))
self.assertEqual(str(self.generic_parameters_str.get_pandas()),
str(data_frame_all_entries.get_pandas()))