pyiron_base.jobs.master.flexible module

The Flexible master uses a list of functions to connect multiple jobs in a series.

class pyiron_base.jobs.master.flexible.FlexibleMaster(project, job_name)

Bases: GenericMaster

The FlexibleMaster uses a list of functions to connect multiple jobs in a series.

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:: exclude_nodes_hdf

list of nodes which are excluded from storing in the hdf5 file.

.. attribute:: exclude_groups_hdf

list of groups which are excluded from storing in the hdf5 file.

.. attribute:: job_type

Job type object with all the available job types: [‘ExampleJob’, ‘ParallelMaster’,

‘ScriptJob’, ‘ListMaster’]

.. attribute:: child_names

Dictionary matching the child ID to the child job name.

check_all_childs_finished()

collect_output()

Collect output is not implemented for FlexibleMaster jobs

from_hdf(hdf=None, group_name=None)

Restore the FlexibleMaster from an HDF5 file

Parameters:

• hdf (ProjectHDFio) – HDF5 group object - optional

• group_name (str) – HDF5 subgroup name - optional

property function_lst

is_finished()

Check if the ParallelMaster job is finished - by checking the job status and the submission status.

Returns:

[True/False]

Return type:

bool

run_if_interactive()

run_if_interactive() is not implemented for FlexibleMaster jobs

run_if_refresh()

Internal helper function the run if refresh function is called when the job status is ‘refresh’. If the job was suspended previously, the job is going to be started again, to be continued.

run_static()

The FlexibleMaster uses functions to connect multiple Jobs.

to_hdf(hdf=None, group_name=None)

Store the FlexibleMaster in an HDF5 file

Parameters:

• hdf (ProjectHDFio) – HDF5 group object - optional

• group_name (str) – HDF5 subgroup name - optional

validate_ready_to_run()

Checks that the number of job names is matching the number of given step functions.

Raises:

ValueError – if number of names is not matching number of functions