runscript.py

# pylint: disable=too-many-arguments
from aiida.common.extendeddicts import AttributeDict
from aiida.orm import Code, Bool, Str, Dict, load_code
from aiida.orm.nodes.data import structure
from aiida.plugins import DataFactory, WorkflowFactory
from aiida.engine import submit, run
from aiida import load_profile
from Workchain_AmarantaTemplate_UniMiB import AmarantaWorkChain
import pymatgen.core.structure as pcs
import numpy as np
load_profile()



def main(code_string, structure, uuid_original_poscar, potential_family, potential_mapping, options):
    """Main method to set up the calculation."""

    #dict_data = DataFactory('core.dict')

    workchain = AmarantaWorkChain

    inputs   = AttributeDict()

    #inputs.code = Code.get_from_string(code_string)   
    inputs.code = load_code(code_string)
    inputs.structure = structure
    inputs.uuid_original_poscar = Str(uuid_original_poscar)
    inputs.potential_family = Str(potential_family)
    #inputs.potential_mapping = dict_data(dict=potential_mapping)
    inputs.potential_mapping = Dict(potential_mapping)

    #settings = AttributeDict()
    #settings.parser_settings = {'output_params': ['total_energies', 'maximum_force']}
    #settings.parser_settings = {'add_site_magnetization':True, 'add_kpoints':True, 'add_structure':True}
    #inputs.settings = dict_data(dict=settings)
    
    #inputs.options  = dict_data(dict=options)
    inputs.options = Dict(options) 

    ###'parameters' and 'kpoints' excluded from the exposed_inputs : expose_inputs(cls._next_workchain, exclude=['parameters','kpoints'])
    ### thus we avoid passing them to the workchain.
    #inputs.parameters = dict_data(dict=incar) 
    #kpoints_data = DataFactory('core.array.kpoints')
    #kpoints      = kpoints_data()
    #kpoints.set_kpoints_mesh(kmesh)
    #inputs.kpoints = kpoints

    inputs.verbose = Bool(True)

    submit(workchain, **inputs)


if __name__ == '__main__':
    CODE_STRING = 'vasp_ncl@leonardo'
    
    filepath = './POSCAR_Ni1I2_1af4d6e8-83b9-4047-876b-d08eea71731d'

    pcs_POSCAR  = pcs.Structure.from_file(filepath)
    STRUCTURE = structure.StructureData(pymatgen_structure=pcs_POSCAR)
    UUID_ORIGINAL_POSCAR = filepath[-36:]
    
    POTENTIAL_FAMILY = 'PP_632_GGA'
    POTENTIAL_MAPPING = {'Ni': 'Ni_pv', 'I': 'I'}
    
    # Jobfile:
    OPTIONS = AttributeDict()
    OPTIONS.account = 'IscrB_HEXTIM'
    OPTIONS.qos = ''
    OPTIONS.resources = {'num_machines': 8, 'num_mpiprocs_per_machine': 4}
    OPTIONS.queue_name = ''
    OPTIONS.max_wallclock_seconds = 7200
    OPTIONS.max_memory_kb = 451000000
    OPTIONS.custom_scheduler_commands = '#SBATCH --cpus-per-task=8\n#SBATCH --gres=gpu:4\n#SBATCH --partition=boost_usr_prod' 

    main(CODE_STRING, STRUCTURE, UUID_ORIGINAL_POSCAR, POTENTIAL_FAMILY, POTENTIAL_MAPPING, OPTIONS)