aiida_quantumespresso.calculations.pw

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

Module Contents

Classes

PwCalculation

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

class aiida_quantumespresso.calculations.pw.PwCalculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.BasePwCpInputGenerator

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

_automatic_namelists

_blocked_keywords = [('CONTROL', 'pseudo_dir'), ('CONTROL', 'outdir'), ('CONTROL', 'prefix'), ('SYSTEM', 'celldm'),...

_use_kpoints = True

_default_symlink_usage = False

_ENABLED_PARALLELIZATION_FLAGS = ('npool', 'nband', 'ntg', 'ndiag')

xml_filepaths()

Return a list of XML output filepaths relative to the remote working directory that should be retrieved.

classmethod define(spec)

Define the process specification.

classmethod validate_inputs(value, port_namespace)

Validate the top level namespace.

Check that the restart input parameters are set correctly. In case of ‘nscf’ and ‘bands’ calculations, this means parent_folder is provided. For other calculations, if the parent_folder is provided, the restart settings must be set to use some of the outputs.

Note that the validator will only check the logic in case the parent_folder is a port in the port_namespace. This is because the PwCalculation can be wrapped inside a work chain that only provides the parent_folder input at a later step in the outline. To avoid raising any warnings, such a work chain must exclude the parent_folder port when exposing the inputs of the PwCalculation.

filename_input_hubbard_parameters()

Return the relative file name of the file containing the Hubbard parameters.

Note

This only applies if they should be read from file instead of specified in the input file cards.

Warning

Requires the aiida-quantumespresso-hp plugin to be installed

classmethod input_helper(*args, **kwargs)

Validate the provided keywords and prepare the inputs dictionary in a ‘standardized’ form.

The standardization converts ints to floats when required, or if the flag flat_mode is specified, puts the keywords in the right namelists.

This function calls aiida_quantumespresso.calculations.helpers.pw_input_helper(), see its docstring for further information.