pyiron.atomistics.master.serial module

class pyiron.atomistics.master.serial.GenericOutput

Bases: collections.OrderedDict

class pyiron.atomistics.master.serial.SerialMaster(project, job_name)

Bases: pyiron.base.master.serial.SerialMasterBase, pyiron.atomistics.job.atomistic.AtomisticGenericJob

The serial master class is a metajob consisting of a dynamic list of jobs which are executed in serial mode. The job is derived from the GenericMaster.

Parameters

• 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

.. 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.

.. attribute:: start_job

The first job of the series.

.. attribute:: input

The input of the start job - the first job of the series.

get_structure(iteration_step=- 1)

Returns:

property structure

Returns: