aiida_quantumespresso.calculations.pw2wannier90

CalcJob implementation for the pw2wannier.x code of Quantum ESPRESSO.

Module Contents

Classes

Pw2wannier90Calculation

CalcJob implementation for the pw2wannier.x code of Quantum ESPRESSO.

class aiida_quantumespresso.calculations.pw2wannier90.Pw2wannier90Calculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.namelists.NamelistsCalculation

CalcJob implementation for the pw2wannier.x code of Quantum ESPRESSO.

For more information, refer to http://www.quantum-espresso.org/ and http://www.wannier.org/

_default_namelists = ['INPUTPP']

_SEEDNAME = 'aiida'

_blocked_keywords = [('INPUTPP', 'outdir'), ('INPUTPP', 'prefix'), ('INPUTPP', 'seedname')]

_internal_retrieve_list = []

_default_parser = 'quantumespresso.pw2wannier90'

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.