aiida_yambo.calculations.ypp

Plugin to create a YPP input file and run a calculation with the ypp executable.

Module Contents

Classes

YppCalculation

AiiDA plugin for the Ypp code.

Attributes

PwCalculation
YamboCalculation
SingleFileData
__authors__

aiida_yambo.calculations.ypp.PwCalculation

aiida_yambo.calculations.ypp.YamboCalculation

aiida_yambo.calculations.ypp.SingleFileData

aiida_yambo.calculations.ypp.__authors__ = ' Miki Bonacci (miki.bonacci@unimore.it), Nicola Spallanzani'

class aiida_yambo.calculations.ypp.YppCalculation(*args, **kwargs)

Bases: aiida.engine.CalcJob

AiiDA plugin for the Ypp 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 = 'ypp.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