aiida_yambo.calculations.yambo

Plugin to create a Yambo input file and run a calculation with the yambo executable.

Module Contents

Classes

YamboCalculation

AiiDA plugin for the Yambo code.

Attributes

PwCalculation
SingleFileData
__authors__

aiida_yambo.calculations.yambo.PwCalculation

aiida_yambo.calculations.yambo.SingleFileData

aiida_yambo.calculations.yambo.__authors__ = ' Miki Bonacci (miki.bonacci@unimore.it), Gianluca Prandini (gianluca.prandini@epfl.ch), Antimo...'

class aiida_yambo.calculations.yambo.YamboCalculation(*args, **kwargs)

Bases: aiida.engine.CalcJob

AiiDA plugin for the Yambo code. For more information, refer to http://www.yambo-code.org/ yambo-code/yambo-aiida and http://aiida-yambo.readthedocs.io/en/latest/

_DEFAULT_INPUT_FILE = 'aiida.in'

_DEFAULT_OUTPUT_FILE = 'aiida.out'

classmethod define(spec)

Define the process specification, including its inputs, outputs and known exit codes.

Ports are added to the metadata input namespace (inherited from the base Process), and a code input Port, a remote_folder output Port and retrieved folder output Port are added.

Parameters:

spec – the calculation job process spec to define.

prepare_for_submission(tempfolder)

Prepare the calculation for submission.

Convert the input nodes into the corresponding input files in the format that the code will expect. In addition, define and return a CalcInfo instance, which is a simple data structure that contains information for the engine, for example, on what files to copy to the remote machine, what files to retrieve once it has completed, specific scheduler settings and more.

Parameters:

folder – a temporary folder on the local file system.

Returns:

the CalcInfo instance

_check_valid_parent(calc)

Check that calc is a valid parent for a YamboCalculation. It can be a PwCalculation or a YamboCalculation.

use_parent_calculation(calc)

Set the parent calculation of Yambo, from which it will inherit the outputsubfolder. The link will be created from parent RemoteData to YamboCalculation

_set_parent_remotedata(remotedata)

Used to set a parent remotefolder in the start of Yambo.