pyiron_base.jobs.master.generic module

The GenericMaster is the template class for all meta jobs

class pyiron_base.jobs.master.generic.GenericMaster(project, job_name)

Bases: GenericJob

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.

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.

append(job)

Append a job to the GenericMaster - just like you would append an element to a list.

Parameters:

job (GenericJob) – job to append

child_hdf(job_name)

Find correct HDF for new children. Depending on self.server.new_hdf this creates a new hdf file or creates the group in the file of this job.

Parameters:

job_name (str) – name of the new job

Returns:

HDF file for new child job, can be assigned to its project_hdf5

Return type:

ProjectHDFio

property child_ids

list of child job ids - only meta jobs have child jobs - jobs which list the meta job as their master

Returns:

list of child job ids

Return type:

list

property child_names

Dictionary matching the child ID to the child job name

Returns:

{child_id: child job name }

Return type:

dict

property child_project

project which holds the created child jobs

Type:

Project

first_child_name()

Get the name of the first child job

Returns:

name of the first child job

Return type:

str

from_hdf(hdf=None, group_name=None)

Restore the GenericMaster from an HDF5 file

Parameters:

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

get_child_cores()

Calculate the currently active number of cores, by summarizing all childs which are neither finished nor aborted.

Returns:

number of cores used

Return type:

(int)

property input
interactive_close()

Not implemented for MetaJobs.

interactive_fetch()

Not implemented for MetaJobs.

interactive_flush(path='generic', include_last_step=True)

Not implemented for MetaJobs.

property job_object_dict

internal cache of currently loaded jobs

Returns:

Dictionary of currently loaded jobs

Return type:

dict

move_to(project)

Move the content of the job including the HDF5 file to a new location

Parameters:

project (ProjectHDFio) – project to move the job to

Returns:

JobCore object pointing to the new location.

Return type:

JobCore

pop(i=-1)

Pop a job from the GenericMaster - just like you would pop an element from a list

Parameters:

i (int) – position of the job. (Default is last element, -1.)

Returns:

job

Return type:

GenericJob

run_if_interactive_non_modal()

Not implemented for MetaJobs.

set_child_id_func(child_id_func)

Add an external function to derive a list of child IDs - experimental feature

Parameters:

child_id_func (Function) – Python function which returns the list of child IDs

set_input_to_read_only()

This function enforces read-only mode for the input classes, but it has to be implemented in the individual classes.

to_hdf(hdf=None, group_name=None)

Store the GenericMaster in an HDF5 file

Parameters:

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

update_master(force_update=True)

After a job is finished it checks whether it is linked to any metajob - meaning the master ID is pointing to this jobs job ID. If this is the case and the master job is in status suspended - the child wakes up the master job, sets the status to refresh and execute run on the master job. During the execution the master job is set to status refresh. If another child calls update_master, while the master is in refresh the status of the master is set to busy and if the master is in status busy at the end of the update_master process another update is triggered.

Parameters:

force_update (bool) – Whether to check run mode for updating master

pyiron_base.jobs.master.generic.get_function_from_string(function_str)

Convert a string of source code to a function

Parameters:

function_str – function source code

Return type:

function