aiida_yambo.parsers.yppparser

Module Contents

Classes

YppParser

This class is a wrapper class for the Parser class for Yambo calculators from yambopy.

Attributes

__copyright__
__license__
__version__
__authors__
SingleFileData

aiida_yambo.parsers.yppparser.__copyright__ = 'Copyright (c), 2014-2015, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland,...'

aiida_yambo.parsers.yppparser.__license__ = 'Non-Commercial, End-User Software License Agreement, see LICENSE.txt file'

aiida_yambo.parsers.yppparser.__version__ = '0.4.1'

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

aiida_yambo.parsers.yppparser.SingleFileData

class aiida_yambo.parsers.yppparser.YppParser(calculation)

Bases: aiida.parsers.parser.Parser

This class is a wrapper class for the Parser class for Yambo calculators from yambopy.

IMPORTANT: This plugin can parse netcdf files produced by yambo if the python netcdf libraries are installed, otherwise they are ignored. Accepts data from yambopy’s YamboFolder as a list of YamboFile instances. The instances of YamboFile have the following attributes:

::

.data: A Dict, with k-points as keys and in each futher a dict with obeservalbe:value pairs ie. { ‘1’ : {‘Eo’: 5, ‘B’:1,..}, ‘15’:{‘Eo’:5.55,’B’: 30}… } .warnings: list of strings, one warning per string. .errors: list of errors, one error per string. .memory list of string, info on memory allocated and freed .max_memory maximum memory allocated or freed during the run .last_memory last memory allocated or freed during the run .last_memory_time last point in time at which memory was allocated or freed .*_units units (e.g. Gb or seconds) .wall_time duration of the run (as parsed from the log file) .last_time last time reported (as parsed from the log file) .kpoints: When non empty is a Dict of kpoint_index: kpoint_triplet values i.e. { ‘1’:[0,0,0], ‘5’:[0.5,0.0,5] .. } .type: type of file accordParseing to YamboFile types include: 1. ‘report’ : ‘r-..’ report files 2. ‘output_gw’ : ‘o-…qp’: quasiparticle output file … .. etc N. ‘unknown’ : when YamboFile was unable to deduce what type of file .timing: list of timing info.

Saved data:

o-..qpArrayData is stored in a format similar to the internal yambo db format (two arrays):

[[E_o,E-E_o,S_c],[…]] and [[ik,ib,isp],…] First is the observables, and the second array contains the kpoint index, band index and spin index if spin polarized else 0. BandsData can not be used as the k-point triplets are not available in the o-.qp file.

r-.. : BandsData is stored with the proper list of K-points, bands_labels.

parse(retrieved, **kwargs)

Parses the datafolder, stores results.

This parser for this code …