pyiron.gpaw.gpaw module

class pyiron.gpaw.gpaw.Gpaw(project, job_name)[source]

Bases: pyiron.gpaw.pyiron_ase.AseJob, pyiron.dft.job.generic.GenericDFTJob

from_hdf(hdf=None, group_name=None)[source]

Restore the ExampleJob object in the HDF5 File

Parameters

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

get_kpoints()[source]
property plane_wave_cutoff
set_calculator()[source]
to_hdf(hdf=None, group_name=None)[source]

Store the ExampleJob object in the HDF5 File

Parameters

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

class pyiron.gpaw.gpaw.GpawInput(input_file_name=None)[source]

Bases: pyiron_base.generic.parameters.GenericParameters

Input class for the ExampleJob based on the GenericParameters class.

Parameters

input_file_name (str) – Name of the input file - optional

load_default()[source]

Loading the default settings for the input file.