def _overridden_incar_settings(self):
result = deepcopy(defaults.user_incar_settings)
result.update(self._prior_info.incar)
if self.args.user_incar_settings:
args = list2dict(self.args.user_incar_settings, all_incar_flags)
result.update(args)
return result
def _option_kwargs(self):
result = deepcopy(defaults.options)
if self._prior_info:
result.update(self._prior_info.input_options_kwargs)
if self.args.prev_dir:
pi = prior_info_from_calc_dir(prev_dir_path=self.args.prev_dir,
vasprun=self.args.vasprun,
outcar=self.args.outcar)
result.update(pi.input_options_kwargs)
self._file_transfers = FileTransfers(self._file_transfer(),
path=self.args.prev_dir)
if self.args.options:
args = list2dict(self.args.options, assignable_option_set)
result.update(args)
if self.args.uniform_kpt_mode:
result["kpt_mode"] = KpointsMode.uniform
return result
def test_dict2list(key_candidates):
flattened_list = ["ENCUT", "500", "MAGMOM", "4", "4.0", "LWAVE", "F"]
actual = list2dict(flattened_list, key_candidates)
expected = {"ENCUT": 500, "MAGMOM": [4, 4.0], "LWAVE": False}
assert actual == expected
def test_fail2(key_candidates):
flattened_list = ["ENCUT", "500", "MAGMOM"]
with pytest.raises(ValueError):
list2dict(flattened_list, key_candidates)
def test_dict2list_2(key_candidates):
flattened_list = ["EFIELD_PEAD", "0.1", "0.1", "0.1"]
actual = list2dict(flattened_list, key_candidates)
expected = {"EFIELD_PEAD": [0.1, 0.1, 0.1]}
assert actual == expected