def get_inputs_kkrimporter(code,
remote,
options,
label='',
description='',
parameters=None,
serial=False):
"""
Get the input for a voronoi calc.
Wrapper for KkrProcess setting structure, code, options, label, description etc.
"""
from aiida_kkr.calculations.kkr import KkrCalculation
KkrProcess = KkrCalculation.process()
# then reuse common inputs setter
inputs = get_inputs_common(KkrProcess, code, remote, None, options, label,
description, parameters, serial)
return inputs
def get_inputs_kkr(code,
remote,
options,
label='',
description='',
parameters=None,
serial=False):
"""
Get the input for a voronoi calc.
Wrapper for KkrProcess setting structure, code, options, label, description etc.
:param code: a valid KKRcode installation (e.g. input from Code.get_from_string('codename@computername'))
:param remote: remote directory of parent calculation (Voronoi or previous KKR calculation)
"""
from aiida_kkr.calculations.kkr import KkrCalculation
KkrProcess = KkrCalculation.process()
# then reuse common inputs setter
inputs = get_inputs_common(KkrProcess, code, remote, None, options, label,
description, parameters, serial)
return inputs
from aiida_kkr.calculations.voro import VoronoiCalculation
from aiida.orm.calculation.job import JobCalculation
from aiida.common.datastructures import calc_states
from aiida.orm import WorkCalculation
from aiida.common.exceptions import InputValidationError
__copyright__ = (u"Copyright (c), 2017, Forschungszentrum Jülich GmbH, "
"IAS-1/PGI-1, Germany. All rights reserved.")
__license__ = "MIT license, see LICENSE.txt file"
__version__ = "0.4"
__contributors__ = u"Philipp Rüßmann"
RemoteData = DataFactory('remote')
StructureData = DataFactory('structure')
ParameterData = DataFactory('parameter')
KkrProcess = KkrCalculation.process()
class kkr_dos_wc(WorkChain):
"""
Workchain a DOS calculation with KKR starting from the remoteData node
of a previous calculation (either Voronoi or KKR).
:param wf_parameters: (ParameterData); Workchain specifications
:param remote_data: (RemoteData), mandatory; from a KKR or Vornoi calculation
:param kkr: (Code), mandatory; KKR code running the dos calculation
:return result_kkr_dos_wc: (ParameterData), Information of workflow results
like Success, last result node, list with convergence behavior
"""