def __init__(self, project, job_name):
super(SxUniqDispl, self).__init__(project, job_name)
self.__version__ = "0.1"
self.__name__ = "SxUniqDispl"
self.input = GenericParameters(table_name="displacement")
self.input["displacement"] = 0.01
self.structure_lst = []
def __init__(self, project, job_name):
self.input = GenericParameters("parameters")
super(ParallelMaster, self).__init__(project, job_name=job_name)
self.__name__ = "ParallelMaster"
self.__version__ = "0.3"
self._ref_job = None
self._output = GenericOutput()
self._job_generator = None
self.submission_status = SubmissionStatus(db=project.db, job_id=self.job_id)
self.refresh_submission_status()
def get_custom_dict():
folder = Path('.').cwd().parts[-1]
hdf_file = Path('.').cwd().parents[1]/folder
hdf_file = str(hdf_file)+'.h5'
if Path(hdf_file).exists():
hdf = FileHDFio(hdf_file)
custom_dict = GenericParameters()
for k, v in zip(hdf[folder+'/input/custom_dict/data_dict']['Parameter'],
hdf[folder+'/input/custom_dict/data_dict']['Value']):
custom_dict[k] = v
return custom_dict
else:
print(hdf_file, 'not found')
return None