text: # coding: utf-8
  # Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
  # Distributed under the terms of "New BSD License", see the LICENSE file.
  
  from pyiron.atomistics.structure.atoms import Atoms
  from pyiron.atomistics.master.parallel import ParallelMaster
  from pyiron.base.master.parallel import JobGenerator
  
  """
  The StructureListMaster class is a parallel master consisting of a list of structures which are executed in parallel. 
  """
  
  __author__ = "Jan Janssen"
  __copyright__ = "Copyright 2019, Max-Planck-Institut für Eisenforschung GmbH - " \
                  "Computational Materials Design (CM) Department"
  __version__ = "1.0"
  __maintainer__ = "Jan Janssen"
  __email__ = "janssen@mpie.de"
  __status__ = "development"
  __date__ = "Sep 1, 2018"
  
  
  class StructureJobGenerator(JobGenerator):
      """
      JobGenerator for the StructureListMaster - this class implements the functions to generate the parameter list,
      modify the individual jobs according to the parameter list and generate the new job names according to the
      parameter list.
      """
      @property
      def parameter_list(self):
          """
  
          Returns:
              (list): [[index(int), pyiron.atomistics.structure.atoms.Atoms], ...]
          """
          return list(enumerate(self._job.structure_lst))
  
      @staticmethod
      def job_name(parameter):
          """
          Generate job name for a give set of parameters
  
          Args:
              parameter: For the StructureListMaster the structures are simply numbered - struct_0, struct_1, ...
  
          Returns:
              str: job name for the next job
          """
          return "struct_" + str(parameter[0])
  
      def modify_job(self, job, parameter):
          """
          Modify the next job by setting the structure for the specific parameter
  
          Args:
              job (GenericJob): next job object to be executed
              parameter: includes the atomistic structure
  
          Returns:
              GenericJob:
          """
          job.structure = parameter[1]
          return job
  
  
  class StructureListMaster(ParallelMaster):
      """
      The GenericMaster is the template class for all meta jobs - meaning all jobs which contain multiple other jobs. It
      defines the shared functionality of the different kind of job series.
  
      Args:
          project (ProjectHDFio): ProjectHDFio instance which points to the HDF5 file the job is stored in
          job_name (str): name of the job, which has to be unique within the project
  
      Attributes:
  
          .. attribute:: job_name
  
              name of the job, which has to be unique within the project
  
          .. attribute:: status
  
              execution status of the job, can be one of the following [initialized, appended, created, submitted,
                                                                        running, aborted, collect, suspended, refresh,
                                                                        busy, finished]
  
          .. attribute:: job_id
  
              unique id to identify the job in the pyiron database
  
          .. attribute:: parent_id
  
              job id of the predecessor job - the job which was executed before the current one in the current job series
  
          .. attribute:: master_id
  
              job id of the master job - a meta job which groups a series of jobs, which are executed either in parallel
              or in serial.
  
          .. attribute:: child_ids
  
              list of child job ids - only meta jobs have child jobs - jobs which list the meta job as their master
  
          .. attribute:: project
  
              Project instance the jobs is located in
  
          .. attribute:: project_hdf5
  
              ProjectHDFio instance which points to the HDF5 file the job is stored in
  
          .. attribute:: job_info_str
  
              short string to describe the job by it is job_name and job ID - mainly used for logging
  
          .. attribute:: working_directory
  
              working directory of the job is executed in - outside the HDF5 file
  
          .. attribute:: path
  
              path to the job as a combination of absolute file system path and path within the HDF5 file.
  
          .. attribute:: version
  
              Version of the hamiltonian, which is also the version of the executable unless a custom executable is used.
  
          .. attribute:: executable
  
              Executable used to run the job - usually the path to an external executable.
  
          .. attribute:: library_activated
  
              For job types which offer a Python library pyiron can use the python library instead of an external
              executable.
  
          .. attribute:: server
  
              Server object to handle the execution environment for the job.
  
          .. attribute:: queue_id
  
              the ID returned from the queuing system - it is most likely not the same as the job ID.
  
          .. attribute:: logger
  
              logger object to monitor the external execution and internal pyiron warnings.
  
          .. attribute:: restart_file_list
  
              list of files which are used to restart the calculation from these files.
  
          .. attribute:: job_type
  
              Job type object with all the available job types: ['ExampleJob', 'SerialMaster', 'ParallelMaster',
                                                                 'ScriptJob', 'ListMaster']
  
          .. attribute:: child_names
  
              Dictionary matching the child ID to the child job name.
      """
      def __init__(self, project, job_name):
          super(StructureListMaster, self).__init__(project, job_name)
          self.__name__ = 'StructureListMaster'
          self.__version__ = '0.0.1'
          self._job_generator = StructureJobGenerator(self)
          self._structure_lst = []
  
      @property
      def structure_lst(self):
          return self._structure_lst
  
      @structure_lst.setter
      def structure_lst(self, structure_lst):
          self._structure_lst = structure_lst
  
      def to_hdf(self, hdf=None, group_name=None):
          """
          Store the StructureListMaster object in the HDF5 File
  
          Args:
              hdf (ProjectHDFio): HDF5 group object - optional
              group_name (str): HDF5 subgroup name - optional
          """
          super(StructureListMaster, self).to_hdf(hdf=hdf, group_name=group_name)
          with self.project_hdf5.open("input/structures") as hdf5_input:
              for ind, struct in enumerate(self.structure_lst):
                  struct.to_hdf(hdf=hdf5_input, group_name='s_' + str(ind))
  
      def from_hdf(self, hdf=None, group_name=None):
          """
          Restore the StructureListMaster object in the HDF5 File
  
          Args:
              hdf (ProjectHDFio): HDF5 group object - optional
              group_name (str): HDF5 subgroup name - optional
          """
          super(StructureListMaster, self).from_hdf(hdf=hdf, group_name=group_name)
          with self.project_hdf5.open("input/structures") as hdf5_input:
              self._structure_lst = [Atoms().from_hdf(hdf5_input, group_name)
                                     for group_name in sorted(hdf5_input.list_groups())]
  
      def collect_output(self):
          """
          Implemented for compatibilty
          """
          pass
  
      def run_if_interactive_non_modal(self):
          """
          Implemented for compatibilty
          """
          raise TypeError
  
      def _run_if_busy(self):
          """
          Implemented for compatibilty
          """
          pass
  