def test_setup_vaspjob_settings_no_input(is_neb):
from aiida_cusp.utils.custodian import CustodianSettings
from aiida_cusp.utils.defaults import CustodianDefaults, PluginDefaults
vasp_cmd = None
stdout = PluginDefaults.STDOUT_FNAME
stderr = PluginDefaults.STDERR_FNAME
if is_neb:
defaults = dict(CustodianDefaults.VASP_NEB_JOB_SETTINGS)
else:
defaults = dict(CustodianDefaults.VASP_JOB_SETTINGS)
# instantiate custodian settings with default values for vasp_cmd, stdout
# and stderr
custodian_settings = CustodianSettings(vasp_cmd, stdout, stderr,
settings={}, is_neb=is_neb)
output_settings = custodian_settings.setup_vaspjob_settings({})
assert output_settings == defaults
def test_setup_vaspjob_settings_with_inputs(is_neb):
from aiida_cusp.utils.custodian import CustodianSettings
from aiida_cusp.utils.defaults import CustodianDefaults
val = 'updated_value'
if is_neb:
defaults = dict(CustodianDefaults.VASP_NEB_JOB_SETTINGS)
else:
defaults = dict(CustodianDefaults.VASP_JOB_SETTINGS)
updated = {key: val for key in defaults.keys()}
settings = dict(updated)
# pop non-optional parameters from settings
settings.pop('vasp_cmd')
settings.pop('output_file')
settings.pop('stderr_file')
# instantiate custodian settings and test setup_vaspjob_settings method
# with defined settings
custodian_settings = CustodianSettings(val, val, val, settings={},
is_neb=is_neb)
output_settings = custodian_settings.setup_vaspjob_settings(settings)
assert output_settings == updated