pyiron.gpaw.gpaw module

class pyiron.gpaw.gpaw.GpawInput(input_file_name=None)

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()

Loading the default settings for the input file.

class pyiron.gpaw.gpaw.GpawJob(project, job_name)

Bases: pyiron.gpaw.pyiron_ase.AseJob

collect_output()

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 hamiltonians.

property encut

from_hdf(hdf=None, group_name=None)

Restore the ExampleJob object in the HDF5 File

Parameters

• hdf (ProjectHDFio) – HDF5 group object - optional

• group_name (str) – HDF5 subgroup name - optional

get_encut()

get_k_mesh_by_cell(kpoints_per_reciprocal_angstrom, cell=None)

property plane_wave_cutoff

run_if_interactive()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.

run_if_scheduler()

The run if queue function is called by run if the user decides to submit the job to and queing system. The job is submitted to the queuing system using subprocess.Popen()

Returns

Returns the queue ID for the job.

Return type

int

run_static()

The run static function is called by run to execute the simulation.

set_encut(encut)

Sets the plane-wave energy cutoff :param encut: The energy cutoff in eV :type encut: float

set_kpoints(mesh=None, scheme='MP', center_shift=None, symmetry_reduction=True, manual_kpoints=None, weights=None, reciprocal=True, kpoints_per_reciprocal_angstrom=None)

Function to setup the k-points

Parameters

• mesh (list) – Size of the mesh (ignored if scheme is not set to ‘MP’ or kpoints_per_reciprocal_angstrom is set)

• scheme (str) – Type of k-point generation scheme (MP/GP(gamma point)/Manual/Line)

• center_shift (list) – Shifts the center of the mesh from the gamma point by the given vector in relative coordinates

• symmetry_reduction (boolean) – Tells if the symmetry reduction is to be applied to the k-points

• manual_kpoints (list/numpy.ndarray) – Manual list of k-points

• weights (list/numpy.ndarray) – Manually supplied weights to each k-point in case of the manual mode

• reciprocal (bool) – Tells if the supplied values are in reciprocal (direct) or cartesian coordinates (in

• space) (reciprocal) –

• kpoints_per_reciprocal_angstrom (float) – Number of kpoint per angstrom in each direction

property structure

to_hdf(hdf=None, group_name=None)

Store the ExampleJob object in the HDF5 File

Parameters

• hdf (ProjectHDFio) – HDF5 group object - optional

• group_name (str) – HDF5 subgroup name - optional

write_input()

Write the input files for the external executable. This method has to be implemented in the individual hamiltonians.