pyiron_atomistics.atomistics.master.structure.StructureJobGenerator

class pyiron_atomistics.atomistics.master.structure.StructureJobGenerator(master)

Bases: 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.

__init__(master)

Parameters:

master (ParallelMaster) – master job from which child jobs are created with

:param ParallelMaster.create_child_job().:

Methods

__init__(master)	param master: master job from which child jobs are created with
job_name(parameter)	Generate job name for a give set of parameters
modify_job(job, parameter)	Modify the next job by setting the structure for the specific parameter
next()	Iterate over the child jobs

Attributes

master	the parallel master job with which this generator was initialized
parameter_list	Returns: (list): [[index(int), pyiron_atomistics.atomistics.structure.atoms.Atoms], ...]
parameter_list_cached

static job_name(parameter)

Generate job name for a give set of parameters

Parameters:

parameter – For the StructureListMaster the structures are simply numbered - struct_0, struct_1, …

Returns:

job name for the next job

Return type:

str

property master

the parallel master job with which this generator was initialized

Type:

ParallelMaster

modify_job(job, parameter)

Modify the next job by setting the structure for the specific parameter

Parameters:

• job (GenericJob) – next job object to be executed

• parameter – includes the atomistic structure

Return type:

GenericJob

next()

Iterate over the child jobs

Returns:

new job object

Return type:

GenericJob

property parameter_list

Returns: (list): [[index(int), pyiron_atomistics.atomistics.structure.atoms.Atoms], …]