aiida_quantumespresso.calculations.neb

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

Module Contents

Classes

NebCalculation

Nudged Elastic Band code (neb.x) of Quantum ESPRESSO distribution.

class aiida_quantumespresso.calculations.neb.NebCalculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.base.CalcJob

Nudged Elastic Band code (neb.x) of Quantum ESPRESSO distribution.

_PREFIX = 'aiida'

_default_symlink_usage = False

_DEFAULT_INPUT_FILE = 'neb.dat'

_DEFAULT_OUTPUT_FILE = 'aiida.out'

_PSEUDO_SUBFOLDER

_OUTPUT_SUBFOLDER

_blocked_keywords = []

_use_kpoints = True

_internal_retrieve_list()

xml_filepaths()

Return a list of relative filepaths of XML files.

classmethod define(spec)

Define the process specification.

classmethod _generate_input_files(neb_parameters, settings_dict)

Generate the input data for the NEB part of the calculation.

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.