def make_inputs(incar, structure, kpoints, settings, codename, queue_name, num_procs): load_dbenv_if_not_loaded() from aiida.orm import CalculationFactory, DataFactory potcar_cls = get_data_cls('vasp.potcar') vasp_calc_proc = CalculationFactory('vasp.vasp').process() inputs = vasp_calc_proc.get_inputs_template() set_std_inputs(inputs, codename, queue_name, num_procs) inputs.kpoints = kpoints inputs.structure = structure inputs.potential = potcar_cls.get_potcars_from_structure( family_name='PBE', structure=inputs.structure, mapping=POTCAR_MAP) inputs.settings = DataFactory('parameter')(dict=settings) inputs.parameters = DataFactory('parameter')(dict=incar) return inputs
def inner(calculation_string, code_string, single_core=True): from aiida.orm import CalculationFactory process = CalculationFactory(calculation_string).process() inputs = process.get_inputs_template() inputs_setup(inputs, code_string=code_string, single_core=single_core) return process, inputs