# -*- coding: utf-8 -*-
###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida_core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
from aiida.orm.calculation.job.quantumespresso.namelists import NamelistsCalculation
from aiida.orm.calculation.job.quantumespresso.pw import PwCalculation
import os
from aiida.orm.calculation.job.quantumespresso import BasePwCpInputGenerator
from aiida.orm.data.folder import FolderData
from aiida.orm.data.remote import RemoteData
from aiida.orm.data.array.kpoints import KpointsData
from aiida.common.utils import classproperty
[docs]class DosCalculation(NamelistsCalculation):
"""
Plugin for the dos.x code of the Quantum ESPRESSO distribution. Handles
density of states calculations, and stores the resulting dos arrays and
integrated dos arrays.
For more information regarding dos.x
refer to http://www.quantum-espresso.org/
"""
def _init_internal_params(self):
super(DosCalculation, self)._init_internal_params()
self._DOS_FILENAME = 'aiida.dos'
self._default_namelists = ['DOS']
self._blocked_keywords = [('DOS','fildos',self._DOS_FILENAME),
('DOS','outdir',self._OUTPUT_SUBFOLDER),
('DOS','prefix',self._PREFIX),
]
self._internal_retrieve_list = [self._DOS_FILENAME]
self._default_parser = 'quantumespresso.dos'
[docs] def use_parent_calculation(self,calc):
"""
Set the parent calculation,
from which it will inherit the outputsubfolder.
The link will be created from parent RemoteData and NamelistCalculation
"""
if not isinstance(calc,PwCalculation):
raise ValueError("Parent calculation must be a PwCalculation")
from aiida.common.exceptions import UniquenessError
localdatas = [_[1] for _ in calc.get_outputs(also_labels=True)]
if len(localdatas) == 0:
raise UniquenessError("No output retrieved data found in the parent"
"calc, probably it did not finish yet, "
"or it crashed")
localdata = [_[1] for _ in calc.get_outputs(also_labels=True)
if _[0] == 'remote_folder']
localdata = localdata[0]
self.use_parent_folder(localdata)