pyiron.dft.master.convergence_kpoint_parallel module

class pyiron.dft.master.convergence_kpoint_parallel.ConvKpointParallel(project, job_name='encut_conv')[source]

Bases: pyiron.atomistics.master.parallel.AtomisticParallelMaster

collect_output()[source]

Collect the output files of the external executable and store the information in the HDF5 file. This method has to be implemented in the individual meta jobs derived from the ParallelMaster.

plot(plt_show=True)[source]
write_input()[source]

Write the input files - this contains the GenericInput of the ParallelMaster as well as reseting the submission status.

class pyiron.dft.master.convergence_kpoint_parallel.KpointConvergenceJobGenerator(master)[source]

Bases: pyiron_base.master.parallel.JobGenerator

static job_name(parameter)[source]

Return new job name from parameter object. The next child job created will have this name. Subclasses may override this to give custom job names.

Parameters

parameter (type) – current parameter object drawn from :attribute:`.parameter_list`.

Returns

job name for the next child job

Return type

str

static modify_job(job, parameter)[source]

Modify next job with the parameter object. job is already the newly created job object cloned from the template job, so this function has to return the same instance, but may (and should) modify it.

Parameters
Returns

must be the given job

Return type

GenericJob

property parameter_list

Returns: (list)