aiida_quantumespresso.calculations.ph

Plugin to create a Quantum Espresso ph.x input file.

Module Contents

Classes

PhCalculation

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

class aiida_quantumespresso.calculations.ph.PhCalculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.base.CalcJob

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

_blocked_keywords = [('INPUTPH', 'outdir'), ('INPUTPH', 'verbosity'), ('INPUTPH', 'prefix'), ('INPUTPH', 'fildyn'),...

_use_kpoints = True

_compulsory_namelists = ['INPUTPH']

_PREFIX = 'aiida'

_DEFAULT_INPUT_FILE = 'aiida.in'

_DEFAULT_OUTPUT_FILE = 'aiida.out'

_OUTPUT_XML_TENSOR_FILE_NAME = 'tensors.xml'

_OUTPUT_SUBFOLDER = './out/'

_FOLDER_DRHO = 'FILDRHO'

_DRHO_PREFIX = 'drho'

_DVSCF_PREFIX = 'dvscf'

_DRHO_STAR_EXT = 'drho_rot'

_FOLDER_DYNAMICAL_MATRIX = 'DYN_MAT'

_VERBOSITY = 'high'

_OUTPUT_DYNAMICAL_MATRIX_PREFIX

_default_symlink_usage = False

classmethod define(spec)

Define the process specification.

prepare_for_submission(folder)

Prepare the calculation job for submission by transforming input nodes into input files.

In addition to the input files being written to the sandbox folder, a CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

Parameters:

folder – a sandbox folder to temporarily write files on disk.

Returns:

CalcInfo instance.

static _get_pseudo_folder()

Get the calculation-specific pseudo folder (relative path).

Default given by PwCalculation._PSEUDO_SUBFOLDER