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')