def test_kkr_from_kkr(self):
"""
continue KKR calculation after a previous KKR calculation instead of starting from voronoi
"""
from aiida.orm import Code, load_node
from aiida.plugins import DataFactory
from masci_tools.io.kkr_params import kkrparams
from aiida_kkr.calculations.kkr import KkrCalculation
Dict = DataFactory('dict')
# load necessary files from db_dump files
from aiida.tools.importexport import import_data
import_data('files/db_dump_kkrcalc.tar.gz')
kkr_calc = load_node('3058bd6c-de0b-400e-aff5-2331a5f5d566')
# prepare computer and code (needed so that
prepare_code(kkr_codename, codelocation, computername, workdir)
# extract KKR parameter (add missing values)
params_node = kkr_calc.inputs.parameters
# load code from database and create new voronoi calculation
code = Code.get_from_string(kkr_codename+'@'+computername)
options = {'resources': {'num_machines':1, 'tot_num_mpiprocs':1}, 'queue_name': queuename}
builder = KkrCalculation.get_builder()
builder.code = code
builder.metadata.options = options
builder.parameters = params_node
builder.parent_folder = kkr_calc.outputs.remote_folder
builder.metadata.dry_run = True
from aiida.engine import run
run(builder)
def test_kkrflex(self):
"""
test kkrflex file writeout (GF writeout for impurity calculation)
"""
from aiida.orm import Code, load_node
from aiida.plugins import DataFactory
from masci_tools.io.kkr_params import kkrparams
from aiida_kkr.calculations.kkr import KkrCalculation
Dict = DataFactory('dict')
# load necessary files from db_dump files
from aiida.tools.importexport import import_data
import_data('files/db_dump_kkrcalc.tar.gz')
# first load parent voronoi calculation
kkr_calc = load_node('3058bd6c-de0b-400e-aff5-2331a5f5d566')
# extract KKR parameter (add KKRFLEX option)
params_node = kkr_calc.inputs.parameters
params = params_node.get_dict()
params['RUNOPT'] = ['KKRFLEX']
params_node = Dict(dict=params)
# create an impurity_info node
imp_info = Dict(dict={'Rcut':1.01, 'ilayer_center': 0, 'Zimp':[29.]})
# prepare computer and code (needed so that
prepare_code(kkr_codename, codelocation, computername, workdir)
# load code from database and create new voronoi calculation
code = Code.get_from_string(kkr_codename+'@'+computername)
options = {'resources': {'num_machines':1, 'tot_num_mpiprocs':1}, 'queue_name': queuename}
builder = KkrCalculation.get_builder()
builder.code = code
builder.metadata.options = options
builder.parameters = params_node
builder.parent_folder = kkr_calc.outputs.remote_folder
builder.impurity_info = imp_info
builder.metadata.dry_run = True
from aiida.engine import run
run(builder)
def test_kkr_qdos(self):
"""
run bandstructure calculation
"""
from aiida.orm import Code, load_node
from aiida.plugins import DataFactory
from masci_tools.io.kkr_params import kkrparams
from aiida_kkr.calculations.kkr import KkrCalculation
Dict = DataFactory('dict')
KpointsData = DataFactory('array.kpoints')
# define k-path
kpoints = KpointsData()
kpoints.set_kpoints([[0,0,0],[0.1,0,0],[0.2,0,0],[0.3,0,0],[0.4,0,0]])
kpoints.set_cell([[1.0,0,0],[0,1.0,0],[0,0,1.0]])
# load necessary files from db_dump files
from aiida.tools.importexport import import_data
import_data('files/db_dump_kkrcalc.tar.gz')
# prepare computer and code (needed so that
prepare_code(kkr_codename, codelocation, computername, workdir)
# first load parent voronoi calculation
kkr_calc = load_node('3058bd6c-de0b-400e-aff5-2331a5f5d566')
# extract KKR parameter (add missing values)
params_node = kkr_calc.inputs.parameters
# load code from database and create new voronoi calculation
code = Code.get_from_string(kkr_codename+'@'+computername)
options = {'resources': {'num_machines':1, 'tot_num_mpiprocs':1}, 'queue_name': queuename}
builder = KkrCalculation.get_builder()
builder.code = code
builder.metadata.options = options
builder.parameters = params_node
builder.parent_folder = kkr_calc.outputs.remote_folder
builder.kpoints = kpoints
builder.metadata.dry_run = True
from aiida.engine import run
run(builder)
def test_kkr_from_voronoi(self):
"""
simple Cu noSOC, FP, lmax2 full example
"""
from aiida.orm import Code, load_node
from aiida.plugins import DataFactory
from masci_tools.io.kkr_params import kkrparams
from aiida_kkr.calculations.kkr import KkrCalculation
Dict = DataFactory('dict')
# load necessary files from db_dump files
from aiida.tools.importexport import import_data
import_data('files/db_dump_vorocalc.tar.gz', extras_mode_existing='nnl')
# prepare computer and code (needed so that
prepare_code(kkr_codename, codelocation, computername, workdir)
# first load parent voronoi calculation
voro_calc = load_node('559b9d9b-3525-402e-9b24-ecd8b801853c')
# extract and update KKR parameter (add missing values)
params = kkrparams(**voro_calc.inputs.parameters.get_dict())
params.set_multiple_values(RMAX=7., GMAX=65.)
params_node = Dict(dict=params.get_dict())
# load code from database and create new voronoi calculation
#code = Code.get_from_string(codename)
code = Code.get_from_string(kkr_codename+'@'+computername)
options = {'resources': {'num_machines':1, 'tot_num_mpiprocs':1}, 'queue_name': queuename}
builder = KkrCalculation.get_builder()
builder.code = code
builder.metadata.options = options
builder.parameters = params_node
builder.parent_folder = voro_calc.outputs.remote_folder
builder.metadata.dry_run = True
from aiida.engine import run
run(builder)