# -*- coding: utf-8 -*-
###############################################################################
# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. #
# All rights reserved. #
# This file is part of the AiiDA-FLEUR package. #
# #
# The code is hosted on GitHub at https://github.com/JuDFTteam/aiida-fleur #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.flapw.de or #
# http://aiida-fleur.readthedocs.io/en/develop/ #
###############################################################################
"""
In this module you find the workchain 'FleurScfWorkChain' for the self-consistency
cycle management of a FLEUR calculation with AiiDA.
"""
# TODO: more info in output, log warnings
# TODO: make smarter, ggf delete mixing_history or restart with more or less iterations
# you can use the pattern of the density convergence for this
# TODO: maybe write dict schema for wf_parameter inputs, how?
from __future__ import absolute_import
from lxml import etree
import six
from aiida.orm import Code, load_node, CalcJobNode
from aiida.orm import StructureData, RemoteData, Dict
from aiida.engine import WorkChain, while_, if_, ToContext
from aiida.engine import calcfunction as cf
from aiida.common.exceptions import NotExistent
from aiida_fleur.data.fleurinpmodifier import FleurinpModifier
from aiida_fleur.tools.common_fleur_wf import get_inputs_fleur, get_inputs_inpgen
from aiida_fleur.tools.common_fleur_wf import test_and_get_codenode
from aiida_fleur.tools.xml_util import eval_xpath2, get_xml_attribute
from aiida_fleur.tools.common_fleur_wf import find_last_submitted_calcjob
from aiida_fleur.workflows.base_fleur import FleurBaseWorkChain
from aiida_fleur.data.fleurinp import FleurinpData
[docs]class FleurScfWorkChain(WorkChain):
"""
Workchain for converging a FLEUR calculation (SCF).
It converges the charge density, total energy or the largest force.
Two paths are possible:
(1) Start from a structure and run the inpgen first optional with calc_parameters
(2) Start from a Fleur calculation, with optional remoteData
:params wf_parameters: (Dict), Workchain Specifications
:params structure: (StructureData), Crystal structure
:params calc_parameters: (Dict), Inpgen Parameters
:params fleurinp: (FleurinpData), to start with a Fleur calculation
:params remote_data: (RemoteData), from a Fleur calculation
:params inpgen: (Code)
:params fleur: (Code)
:returns output_scf_wc_para: (Dict), Information of workflow results
like Success, last result node, list with convergence behavior
"""
_workflowversion = '0.4.1'
_wf_default = {
'fleur_runmax': 4,
'density_converged': 0.00002,
'energy_converged': 0.002,
'force_converged': 0.002,
'mode': 'density', # 'density', 'energy' or 'force'
'serial': False,
'itmax_per_run': 30,
'force_dict': {
'qfix': 2,
'forcealpha': 1.0,
'forcemix': 'straight'
},
'use_relax_xml': False,
'inpxml_changes': [],
}
_default_options = {
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
},
'max_wallclock_seconds': 6 * 60 * 60,
'queue_name': '',
'custom_scheduler_commands': '',
'import_sys_environment': False,
'environment_variables': {}
}
@classmethod
def define(cls, spec):
super(FleurScfWorkChain, cls).define(spec)
spec.input('fleur', valid_type=Code, required=True)
spec.input('inpgen', valid_type=Code, required=False)
spec.input('wf_parameters', valid_type=Dict, required=False)
spec.input('structure', valid_type=StructureData, required=False)
spec.input('calc_parameters', valid_type=Dict, required=False)
spec.input('fleurinp', valid_type=FleurinpData, required=False)
spec.input('remote_data', valid_type=RemoteData, required=False)
spec.input('options', valid_type=Dict, required=False)
spec.input('settings', valid_type=Dict, required=False)
spec.outline(cls.start, cls.validate_input,
if_(cls.fleurinpgen_needed)(cls.run_fleurinpgen), cls.run_fleur, cls.inspect_fleur, cls.get_res,
while_(cls.condition)(cls.run_fleur, cls.inspect_fleur, cls.get_res), cls.return_results)
spec.output('fleurinp', valid_type=FleurinpData)
spec.output('output_scf_wc_para', valid_type=Dict)
spec.output('last_fleur_calc_output', valid_type=Dict)
# exit codes
spec.exit_code(230, 'ERROR_INVALID_INPUT_PARAM', message='Invalid workchain parameters.')
spec.exit_code(231, 'ERROR_INVALID_INPUT_CONFIG', message='Invalid input configuration.')
spec.exit_code(233,
'ERROR_INVALID_CODE_PROVIDED',
message='Input codes do not correspond to fleur or inpgen respectively.')
spec.exit_code(235, 'ERROR_CHANGING_FLEURINPUT_FAILED', message='Input file modification failed.')
spec.exit_code(236, 'ERROR_INVALID_INPUT_FILE', message="Input file was corrupted after user's modifications.")
spec.exit_code(360, 'ERROR_INPGEN_CALCULATION_FAILED', message='Inpgen calculation failed.')
spec.exit_code(361, 'ERROR_FLEUR_CALCULATION_FAILED', message='Fleur calculation failed.')
spec.exit_code(362, 'ERROR_DID_NOT_CONVERGE', message='SCF cycle did not lead to convergence.')
[docs] def start(self):
"""
init context and some parameters
"""
self.report('INFO: started convergence workflow version {}' ''.format(self._workflowversion))
####### init #######
# internal para /control para
self.ctx.last_base_wc = None
self.ctx.loop_count = 0
self.ctx.relax_generated = False
self.ctx.calcs = []
self.ctx.abort = False
self.ctx.reached_conv = True
wf_default = self._wf_default
if 'wf_parameters' in self.inputs:
wf_dict = self.inputs.wf_parameters.get_dict()
else:
wf_dict = wf_default
for key, val in six.iteritems(wf_default):
wf_dict[key] = wf_dict.get(key, val)
self.ctx.wf_dict = wf_dict
self.ctx.serial = self.ctx.wf_dict.get('serial', False)
defaultoptions = self._default_options
if 'options' in self.inputs:
options = self.inputs.options.get_dict()
else:
options = defaultoptions
# extend options given by user using defaults
for key, val in six.iteritems(defaultoptions):
options[key] = options.get(key, val)
self.ctx.options = options
self.ctx.max_number_runs = self.ctx.wf_dict.get('fleur_runmax', 4)
self.ctx.description_wf = self.inputs.get('description', '') + '|fleur_scf_wc|'
self.ctx.label_wf = self.inputs.get('label', 'fleur_scf_wc')
self.ctx.default_itmax = self.ctx.wf_dict.get('itmax_per_run', 30)
# return para/vars
self.ctx.successful = True
self.ctx.parse_last = True
self.ctx.distance = []
self.ctx.all_forces = []
self.ctx.total_energy = []
self.ctx.energydiff = 10000
self.ctx.forcediff = 10000
self.ctx.last_charge_density = 10000
self.ctx.warnings = []
# "debug": {},
self.ctx.errors = []
self.ctx.info = []
self.ctx.possible_info = [
'Consider providing more resources',
'Consider providing a lot more resources',
'Consider changing the mixing scheme',
]
self.ctx.fleurinp = None
self.ctx.formula = ''
self.ctx.total_wall_time = 0
[docs] def fleurinpgen_needed(self):
"""
Returns True if inpgen calculation has to be submitted
before fleur calculations
"""
return self.ctx.run_inpgen
[docs] def run_fleurinpgen(self):
"""
run the inpgen
"""
structure = self.inputs.structure
self.ctx.formula = structure.get_formula()
label = 'scf: inpgen'
description = '{} inpgen on {}'.format(self.ctx.description_wf, self.ctx.formula)
inpgencode = self.inputs.inpgen
if 'calc_parameters' in self.inputs:
params = self.inputs.calc_parameters
else:
params = {}
options = {
'max_wallclock_seconds': int(self.ctx.options.get('max_wallclock_seconds')),
'resources': self.ctx.options.get('resources'),
'queue_name': self.ctx.options.get('queue_name', '')
}
# TODO do not use the same option for inpgen as for FLEUR; so far we ignore the other
# clean Idea might be to provide second inpgen options
inputs_build = get_inputs_inpgen(structure, inpgencode, options, label, description, params=params)
self.report('INFO: run inpgen')
future = self.submit(inputs_build)
return ToContext(inpgen=future)
[docs] def change_fleurinp(self):
"""
This routine sets somethings in the fleurinp file before running a fleur
calculation.
"""
self.report('INFO: run change_fleurinp')
inputs = self.inputs
# Has to never crash because corresponding check was done in validate function
if self.ctx.fleurinp: # something was already changed
return
elif 'fleurinp' in inputs:
fleurin = self.inputs.fleurinp
elif 'remote_data' in inputs:
# In this case only remote_data for input structure is given
# fleurinp data has to be generated from the remote inp.xml file to use change_fleurinp
remote_node = self.inputs.remote_data
for link in remote_node.get_incoming().all():
if isinstance(link.node, CalcJobNode):
parent_calc_node = link.node
retrieved_node = parent_calc_node.get_outgoing().get_node_by_label('retrieved')
try:
if self.ctx.wf_dict['use_relax_xml']:
fleurin = FleurinpData(files=['inp.xml', 'relax.xml'], node=retrieved_node)
self.report('INFO: generated FleurinpData from inp.xml and relax.xml')
else:
raise ValueError
except ValueError:
fleurin = FleurinpData(files=['inp.xml'], node=retrieved_node)
self.report('INFO: generated FleurinpData from inp.xml')
fleurin.store()
elif 'structure' in inputs:
# only structure is given, no remote nor fleurinp
if not self.ctx['inpgen'].is_finished_ok:
error = 'Inpgen calculation failed'
self.control_end_wc(error)
return self.exit_codes.ERROR_INPGEN_CALCULATION_FAILED
fleurin = self.ctx['inpgen'].outputs.fleurinpData
wf_dict = self.ctx.wf_dict
force_dict = wf_dict.get('force_dict')
converge_mode = wf_dict.get('mode')
fchanges = wf_dict.get('inpxml_changes', [])
fleurmode = FleurinpModifier(fleurin)
# set proper convergence parameters in inp.xml
if converge_mode == 'density':
dist = wf_dict.get('density_converged')
fleurmode.set_inpchanges({'itmax': self.ctx.default_itmax, 'minDistance': dist})
elif converge_mode == 'force':
force_converged = wf_dict.get('force_converged')
dist = wf_dict.get('density_converged')
fleurmode.set_inpchanges({
'itmax': self.ctx.default_itmax,
'minDistance': dist,
'force_converged': force_converged,
'l_f': True,
'qfix': force_dict.get('qfix'),
'forcealpha': force_dict.get('forcealpha'),
'forcemix': force_dict.get('forcemix')
})
elif converge_mode == 'energy':
dist = 0.0
fleurmode.set_inpchanges({'itmax': self.ctx.default_itmax, 'minDistance': dist})
avail_ac_dict = fleurmode.get_avail_actions()
# apply further user dependend changes
if fchanges:
for change in fchanges:
function = change[0]
para = change[1]
method = avail_ac_dict.get(function, None)
if not method:
error = ("ERROR: Input 'inpxml_changes', function {} "
'is not known to fleurinpmodifier class, '
'please check/test your input. I abort...'
''.format(function))
self.control_end_wc(error)
return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED
else: # apply change
try:
method(**para)
except ValueError as vale:
error = ('ERROR: Changing the inp.xml file failed. Tried to apply {}'
', which failed with {}. I abort, good luck next time!'
''.format(change, vale))
self.control_end_wc(error)
return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED
# validate?
try:
fleurmode.show(display=False, validate=True)
except etree.DocumentInvalid:
error = ('ERROR: input, user wanted inp.xml changes did not validate')
self.report(error)
return self.exit_codes.ERROR_INVALID_INPUT_FILE
# apply
out = fleurmode.freeze()
self.ctx.fleurinp = out
return
[docs] def run_fleur(self):
"""
run a FLEUR calculation
"""
self.report('INFO: run FLEUR')
status = self.change_fleurinp()
if status:
return status
fleurin = self.ctx.fleurinp
if 'settings' in self.inputs:
settings = self.inputs.settings
else:
settings = None
if self.ctx['last_base_wc']:
# will this fail if fleur before failed? try needed?
remote = self.ctx['last_base_wc'].outputs.remote_folder
elif 'remote_data' in self.inputs: # and not self.ctx.wf_dict['use_relax_xml']:
remote = self.inputs.remote_data
else:
remote = None
label = ' '
description = ' '
if self.ctx.formula:
label = 'scf: fleur run {}'.format(self.ctx.loop_count + 1)
description = '{} fleur run {} on {}'.format(self.ctx.description_wf, self.ctx.loop_count + 1,
self.ctx.formula)
else:
label = 'scf: fleur run {}'.format(self.ctx.loop_count + 1)
description = '{} fleur run {}, fleurinp given'.format(self.ctx.description_wf, self.ctx.loop_count + 1)
code = self.inputs.fleur
options = self.ctx.options.copy()
inputs_builder = get_inputs_fleur(code,
remote,
fleurin,
options,
label,
description,
settings,
serial=self.ctx.serial)
future = self.submit(FleurBaseWorkChain, **inputs_builder)
self.ctx.loop_count = self.ctx.loop_count + 1
self.report('INFO: run FLEUR number: {}'.format(self.ctx.loop_count))
self.ctx.calcs.append(future)
return ToContext(last_base_wc=future)
[docs] def inspect_fleur(self):
"""
Analyse the results of the previous Calculation (Fleur or inpgen),
checking whether it finished successfully or if not, troubleshoot the
cause and adapt the input parameters accordingly before
restarting, or abort if unrecoverable error was found
"""
self.report('INFO: inspect FLEUR')
try:
base_wc = self.ctx.last_base_wc
except AttributeError:
self.ctx.parse_last = False
error = 'ERROR: Something went wrong I do not have a last calculation'
self.control_end_wc(error)
return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED
exit_status = base_wc.exit_status
if not base_wc.is_finished_ok:
error = ('ERROR: Last Fleur calculation failed ' 'with exit status {}'.format(exit_status))
self.control_end_wc(error)
return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED
else:
self.ctx.parse_last = True
[docs] def get_res(self):
"""
Check how the last Fleur calculation went
Parse some results.
"""
self.report('INFO: get results FLEUR')
xpath_energy = '/fleurOutput/scfLoop/iteration/totalEnergy/@value'
xpath_iter = '/fleurOutput/scfLoop/iteration'
xpath_force = 'totalForcesOnRepresentativeAtoms/forceTotal'
# be aware of magnetism
xpath_distance = '/fleurOutput/scfLoop/iteration/densityConvergence/chargeDensity/@distance'
overallchargedensity_xpath = ('/fleurOutput/scfLoop/iteration/densityConvergence/'
'overallChargeDensity/@distance')
mode = self.ctx.wf_dict.get('mode')
if self.ctx.parse_last:
last_base_wc = self.ctx.last_base_wc
fleur_calcjob = load_node(find_last_submitted_calcjob(last_base_wc))
walltime = last_base_wc.outputs.output_parameters.dict.walltime
if isinstance(walltime, int):
self.ctx.total_wall_time = self.ctx.total_wall_time + walltime
with fleur_calcjob.outputs.retrieved.open(fleur_calcjob.process_class._OUTXML_FILE_NAME,
'r') as outxmlfile_opened:
tree = etree.parse(outxmlfile_opened)
root = tree.getroot()
energies = eval_xpath2(root, xpath_energy)
for energy in energies:
self.ctx.total_energy.append(float(energy))
overall_distances = eval_xpath2(root, overallchargedensity_xpath)
if not overall_distances:
distances = eval_xpath2(root, xpath_distance)
for distance in distances:
self.ctx.distance.append(float(distance))
else:
for distance in overall_distances:
self.ctx.distance.append(float(distance))
if mode == 'force':
iter_all = eval_xpath2(root, xpath_iter)
for iteration in iter_all:
forces = eval_xpath2(iteration, xpath_force)
forces_in_iter = []
for force in forces:
force_x = float(get_xml_attribute(force, 'F_x'))
force_y = float(get_xml_attribute(force, 'F_y'))
force_z = float(get_xml_attribute(force, 'F_z'))
forces_in_iter.append(force_x)
forces_in_iter.append(force_y)
forces_in_iter.append(force_z)
self.ctx.all_forces.append(forces_in_iter)
else:
errormsg = 'ERROR: scf wc was not successful, check log for details'
self.control_end_wc(errormsg)
return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED
if not self.ctx.distance:
# if fleur relaxes an already converged crystal it stops directly
if mode == 'force':
self.report('INFO: System already force converged, could not extract distance.')
self.ctx.last_charge_density = None
else:
errormsg = 'ERROR: did not manage to extract charge density from the calculation'
self.control_end_wc(errormsg)
return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED
else:
self.ctx.last_charge_density = self.ctx.distance[-1]
[docs] def condition(self):
"""
check convergence condition
"""
self.report('INFO: checking condition FLEUR')
mode = self.ctx.wf_dict.get('mode')
energy = self.ctx.total_energy
if len(energy) >= 2:
self.ctx.energydiff = abs(energy[-1] - energy[-2])
if mode == 'force':
forces = self.ctx.all_forces
if len(forces) >= 2:
self.ctx.forcediff = max([abs(forces[-1][i] - forces[-2][i]) for i in range(len(forces[-1]))])
else:
self.ctx.forcediff = 'can not be determined'
if mode == 'density':
if self.ctx.wf_dict.get('density_converged') >= self.ctx.last_charge_density:
return False
elif mode == 'energy':
if self.ctx.wf_dict.get('energy_converged') >= self.ctx.energydiff:
return False
elif mode == 'force':
try:
_ = self.ctx.last_base_wc.outputs.relax_parameters
except NotExistent:
pass
else:
return False
if self.ctx.loop_count >= self.ctx.max_number_runs:
self.ctx.reached_conv = False
return False
return True
[docs] def return_results(self):
"""
return the results of the calculations
This should run through and produce output nodes even if everything failed,
therefore it only uses results from context.
"""
if self.ctx.last_base_wc:
try:
last_calc_uuid = find_last_submitted_calcjob(self.ctx.last_base_wc)
except NotExistent:
last_calc_uuid = None
else:
last_calc_uuid = None
try: # if something failed, we still might be able to retrieve something
last_calc_out = self.ctx.last_base_wc.outputs.output_parameters
retrieved = self.ctx.last_base_wc.outputs.retrieved
last_calc_out_dict = last_calc_out.get_dict()
except (NotExistent, AttributeError):
last_calc_out = None
last_calc_out_dict = {}
retrieved = None
outputnode_dict = {}
outputnode_dict['workflow_name'] = self.__class__.__name__
outputnode_dict['workflow_version'] = self._workflowversion
outputnode_dict['material'] = self.ctx.formula
outputnode_dict['conv_mode'] = self.ctx.wf_dict.get('mode')
outputnode_dict['loop_count'] = self.ctx.loop_count
outputnode_dict['iterations_total'] = last_calc_out_dict.get('number_of_iterations_total', None)
outputnode_dict['distance_charge'] = self.ctx.last_charge_density
outputnode_dict['distance_charge_all'] = self.ctx.distance
outputnode_dict['total_energy'] = last_calc_out_dict.get('energy_hartree', None)
outputnode_dict['total_energy_all'] = self.ctx.total_energy
outputnode_dict['force_diff_last'] = self.ctx.forcediff
outputnode_dict['force_largest'] = last_calc_out_dict.get('force_largest', None)
outputnode_dict['distance_charge_units'] = 'me/bohr^3'
outputnode_dict['total_energy_units'] = 'Htr'
outputnode_dict['last_calc_uuid'] = last_calc_uuid
outputnode_dict['total_wall_time'] = self.ctx.total_wall_time
outputnode_dict['total_wall_time_units'] = 's'
outputnode_dict['info'] = self.ctx.info
outputnode_dict['warnings'] = self.ctx.warnings
outputnode_dict['errors'] = self.ctx.errors
if self.ctx.successful and self.ctx.reached_conv:
if len(self.ctx.total_energy) <= 1: # then len(self.ctx.all_forces) <= 1 too
self.report('STATUS: Done, the convergence criteria are reached.\n'
'INFO: The charge density of the FLEUR calculation '
'converged after {} FLEUR runs, {} iterations and {} sec '
'walltime to {} "me/bohr^3" \n'
'INFO: Did not manage to get energy and largest force difference '
'between two last iterations, probably converged in a single iteration'
''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total', None),
self.ctx.total_wall_time, outputnode_dict['distance_charge']))
else:
self.report('STATUS: Done, the convergence criteria are reached.\n'
'INFO: The charge density of the FLEUR calculation '
'converged after {} FLEUR runs, {} iterations and {} sec '
'walltime to {} "me/bohr^3" \n'
'INFO: The total energy difference of the last two iterations '
'is {} Htr and largest force difference is {} Htr/bohr'
''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total',
None), self.ctx.total_wall_time,
outputnode_dict['distance_charge'], self.ctx.energydiff, self.ctx.forcediff))
elif self.ctx.successful and not self.ctx.reached_conv:
if len(self.ctx.total_energy) <= 1: # then len(self.ctx.all_forces) <= 1 too
self.report('STATUS/WARNING: Done, the maximum number of runs '
'was reached.\n INFO: The '
'charge density of the FLEUR calculation, '
'after {} FLEUR runs, {} iterations and {} sec '
'walltime is {} "me/bohr^3"\n'
'INFO: can not extract energy and largest force difference between'
' two last iterations, probably converged in a single iteration'
''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total', None),
self.ctx.total_wall_time, outputnode_dict['distance_charge']))
else:
self.report('STATUS/WARNING: Done, the maximum number of runs '
'was reached.\n INFO: The '
'charge density of the FLEUR calculation, '
'after {} FLEUR runs, {} iterations and {} sec '
'walltime is {} "me/bohr^3"\n'
'INFO: The total energy difference of the last two iterations '
'is {} Htr and largest force difference is {} Htr/bohr\n'
''.format(self.ctx.loop_count, last_calc_out_dict.get('number_of_iterations_total',
None), self.ctx.total_wall_time,
outputnode_dict['distance_charge'], self.ctx.energydiff, self.ctx.forcediff))
else: # Termination ok, but not converged yet...
if self.ctx.abort: # some error occurred, do not use the output.
self.report('STATUS/ERROR: I abort, see logs and ' 'errors/warning/hints in output_scf_wc_para')
outputnode_t = Dict(dict=outputnode_dict)
# this is unsafe so far, because last_calc_out could not exist...
if last_calc_out:
outdict = create_scf_result_node(outpara=outputnode_t,
last_calc_out=last_calc_out,
last_calc_retrieved=retrieved)
else:
outdict = create_scf_result_node(outpara=outputnode_t)
# Now it always returns changed fleurinp that was actually used in the calculation
if self.ctx.fleurinp is not None:
outdict['fleurinp'] = self.ctx.fleurinp
if last_calc_out:
outdict['last_fleur_calc_output'] = last_calc_out
#outdict['output_scf_wc_para'] = outputnode
for link_name, node in six.iteritems(outdict):
self.out(link_name, node)
if not self.ctx.reached_conv:
return self.exit_codes.ERROR_DID_NOT_CONVERGE
[docs] def control_end_wc(self, errormsg):
"""
Controlled way to shutdown the workchain. will initialize the output nodes
The shutdown of the workchain will has to be done afterwards
"""
self.ctx.successful = False
self.ctx.abort = True
self.report(errormsg) # because return_results still fails somewhen
self.ctx.errors.append(errormsg)
self.return_results()
[docs]@cf
def create_scf_result_node(**kwargs):
"""
This is a pseudo wf, to create the right graph structure of AiiDA.
This wokfunction will create the output node in the database.
It also connects the output_node to all nodes the information commes from.
So far it is just also parsed in as argument, because so far we are to lazy
to put most of the code overworked from return_results in here.
"""
for key, val in six.iteritems(kwargs):
if key == 'outpara': # should be always there
outpara = val
outdict = {}
outputnode = outpara.clone()
outputnode.label = 'output_scf_wc_para'
outputnode.description = ('Contains self-consistency results and information of an fleur_scf_wc run.')
outdict['output_scf_wc_para'] = outputnode
# copy, because we rather produce the same node twice then have a circle in the database for now
#output_para = args[0]
# return {'output_eos_wc_para'}
return outdict