aiida_quantumespresso.calculations.xspectra

Classes and methods for running xspectra.x with AiiDA.

Module Contents

Classes

XspectraCalculation

CalcJob implementation for the xspectra.x code of Quantum ESPRESSO.

Attributes

KpointsData

aiida_quantumespresso.calculations.xspectra.KpointsData

class aiida_quantumespresso.calculations.xspectra.XspectraCalculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.namelists.NamelistsCalculation

CalcJob implementation for the xspectra.x code of Quantum ESPRESSO.

_Plotcore_FILENAME = 'stdout'

_Spectrum_FILENAME = 'xanes.dat'

_XSPECTRA_SAVE_FILE = 'xanes.sav'

_XSPECTRA_GAMMA_FILE = 'gamma.dat'

_default_namelists = ['INPUT_XSPECTRA', 'PLOT', 'PSEUDOS', 'CUT_OCC']

_blocked_keywords = [('INPUT_XSPECTRA', 'outdir'), ('INPUT_XSPECTRA', 'prefix'), ('INPUT_XSPECTRA', 'x_save_file'),...

_internal_retrieve_list

_retrieve_singlefile_list = []

_retrieve_temporary_list = []

_default_parser = 'quantumespresso.xspectra'

classmethod define(spec)

Define the process specification.

generate_input_file(parameters)

Add kpoint handling to the inherited method.

This checks that the offset for the mesh is in a valid format, converts the offset from AiiDA format to QE format, and adds the kpoint mesh input to the end of the file.

Essentially this copies the method used in prepare_for_submission from the BasePwCpInputGenerator class.

prepare_for_submission(folder)

Override the inherited method to add the core wavefunction data file to the local_copy_list.