pyiron_contrib.atomistics.dft.parametermaster module
- class pyiron_contrib.atomistics.dft.parametermaster.ParameterJobGenerator(master)[source]
Bases:
JobGeneratorJob Generator for the ParameterMaster
- static job_name(parameter)[source]
Generate job name for a given job based on energy cut off and kpoint mesh :param parameter: pair of energy cut off and kpoint mesh :type parameter: list
- Returns
job name
- Return type
str
- modify_job(job, parameter)[source]
Modify a given job by setting the energy cut off and the kpoint mesh
- Parameters
job (pyiron.dft.job.generic.GenericDFTJob) – DFT quantum engine
parameter (list) – pair of energy cut off and kpoint mesh
- Returns
updated job object
- Return type
pyiron.dft.job.generic.GenericDFTJob
- property parameter_list
List of parameters - a combination of energy cut off and kpoint mesh pairs
- Returns
of pairs of energy cut off and kpoint mesh
- Return type
list
- class pyiron_contrib.atomistics.dft.parametermaster.ParameterMaster(project, job_name)[source]
Bases:
AtomisticParallelMaster- collect_output()[source]
The ParameterMaster does not store any specitic output, it is recommended to use a pyiron table instead.