def aiida_localhost_computer(new_workdir):
"""Get an AiiDA computer for localhost.
:return: The computer node
:rtype: :py:class:`aiida.orm.Computer`
"""
from aiida_sirius.helpers import get_computer
computer = get_computer(workdir=new_workdir)
return computer
help='time in minutes')
parser.add_argument('sirius_json')
args = parser.parse_args()
sirius_json = args.sirius_json
assert os.path.exists(sirius_json)
assert os.path.exists('nlcg.yaml')
# converters sirius_json to aiida provenance input
from aiida_sirius.helpers.from_sirius import from_sirius_json
sirius_json = json.load(open(sirius_json, 'r'))
# get code
computer = helpers.get_computer(args.computer)
# code = helpers.get_code(entry_point='sirius.py.nlcg', computer=computer)
code = Code.get_from_string('sirius.py.nlcg@' + computer.get_name())
####################
# # Prepare inputs #
####################
SiriusParameters = DataFactory('sirius.scf')
StructureData = DataFactory('structure')
KpointsData = DataFactory('array.kpoints')
Dict = DataFactory('dict')
SinglefileData = DataFactory('singlefile')
NLCGParameters = DataFactory('sirius.py.nlcg')
parameters = SiriusParameters(sirius_json)
nlcgconfig = yaml.load(open('nlcg.yaml', 'r'))
"""Submit a test calculation on localhost.
Usage: verdi run submit.py
"""
from __future__ import absolute_import
from __future__ import print_function
import os
from aiida_sirius import tests, helpers
from aiida.plugins import DataFactory, CalculationFactory
from aiida.engine import run
from aiida.orm.nodes.data.upf import get_pseudos_from_structure
import json
# get code
computer = helpers.get_computer()
code = helpers.get_code(entry_point='sirius.scf', computer=computer)
params = {
"electronic_structure_method": "pseudopotential",
"xc_functionals": ["XC_GGA_X_PBE", "XC_GGA_C_PBE"],
"smearing_width": 0.025,
"use_symmetry": True,
"num_mag_dims": 1,
"gk_cutoff": 6.0,
"pw_cutoff": 27.00,
"num_dft_iter": 2
}
# Prepare input parameters
SiriusParameters = DataFactory('sirius.scf')
StructureData = DataFactory('structure')
# -*- coding: utf-8 -*-
"""Submit a test calculation on localhost.
Usage: verdi run submit.py
"""
from aiida_sirius import helpers
from aiida.plugins import DataFactory, CalculationFactory
from aiida.engine import run, submit
from aiida.orm import Code
from aiida.orm.nodes.data.upf import get_pseudos_from_structure
import json
import yaml
computer = helpers.get_computer('ault-intel')
code = Code.get_from_string('sirius.md@' + computer.get_name())
# Prepare input parameters
SiriusMDParameters = DataFactory('sirius.md')
SiriusParameters = DataFactory('sirius.scf')
SinglefileData = DataFactory('singlefile')
md_parameters = SiriusMDParameters(
yaml.load(open('input.yml', 'r'))['parameters'])
# load SIRIUS parameters from json
sirius_json = json.load(open('sirius.json', 'r'))
# extract structure, magnetization, kppoints (for the sake of AiiDA provenance)
structure, magnetization, kpoints = helpers.from_sirius_json(sirius_json)
# set up calculation
'-t',
default=60,
type=float,
help='time in minutes')
args = parser.parse_args()
sirius_config_fname = 'sirius.json'
assert os.path.exists(sirius_config_fname)
assert os.path.exists('nlcg.yaml')
# converters sirius_json to aiida provenance input
sirius_json = json.load(open(sirius_config_fname, 'r'))
# get code
computer = helpers.get_computer('localhost')
# code = helpers.get_code(entry_point='sirius.py.nlcg', computer=computer)
code = Code.get_from_string('sirius.py.nlcg@' + computer.get_name())
####################
# # Prepare inputs #
####################
SiriusParameters = DataFactory('sirius.scf')
StructureData = DataFactory('structure')
KpointsData = DataFactory('array.kpoints')
Dict = DataFactory('dict')
SinglefileData = DataFactory('singlefile')
NLCGParameters = DataFactory('sirius.py.nlcg')
parameters = SiriusParameters(sirius_json)
nlcgconfig = yaml.load(open('nlcg.yaml', 'r'))
Usage: verdi run submit.py
"""
from __future__ import absolute_import
from __future__ import print_function
import os
from aiida_sirius import tests, helpers
from aiida.plugins import DataFactory, CalculationFactory
from aiida.engine import run, submit
from aiida.orm.nodes.data.upf import get_pseudos_from_structure
from aiida.orm import Code
import json
# get code
computer = helpers.get_computer('daint-gpu')
# code = helpers.get_code(entry_point='sirius.py.nlcg', computer=computer)
code = Code.get_from_string('sirius.py.nlcg@' + computer.get_name())
params = {
"electronic_structure_method": "pseudopotential",
"xc_functionals": ["XC_GGA_X_PBE", "XC_GGA_C_PBE"],
"smearing_width": 0.025,
"use_symmetry": True,
"num_mag_dims": 1,
"gk_cutoff": 6.0,
"pw_cutoff": 27.00,
"num_dft_iter": 2
}
# Prepare input parameters
SiriusParameters = DataFactory('sirius.scf')
