def simple(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import CalculationFactory, Code
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
pot_cls = get_data_cls('vasp.potcar')
pot_si = pot_cls.find_one(family=pot_family, full_name='Si')
vasp_calc = CalculationFactory('vasp.vasp')()
vasp_calc.use_structure(create_structure_Si())
vasp_calc.use_kpoints(create_kpoints())
vasp_calc.use_parameters(create_params_simple())
code = Code.get_from_string('{}@{}'.format(code, computer))
vasp_calc.use_code(code)
vasp_calc.use_potential(pot_si, 'Si')
vasp_calc.set_computer(code.get_computer())
vasp_calc.set_queue_name(queue)
vasp_calc.set_resources({
'num_machines': 1,
'num_mpiprocs_per_machine': 20
})
vasp_calc.label = 'Test VASP run'
vasp_calc.store_all()
vasp_calc.submit()
def wannrun(self):
"""Launch the Wannier90 calculation that returns the final tight-binding model and set results"""
params = self.get_parameters()
amnstep = self.get_attributes()['amnstep']
prev = self.get_step_calculations(self.amnrun)
amncalc = prev.get(uuid=amnstep['uuid'])
self.append_to_report('{}: retrieved amn calculation'.format(
params.get('name')))
calc = CalculationFactory('vasp.wannier')()
code = Code.get_from_string(params['wannier_x'])
calc.use_code(code)
calc.set_computer(code.get_computer())
calc.use_parameters(amncalc.inp.wannier_parameters)
calc.use_data(amncalc.out.wannier_data)
calc.label = params.get('name') + ': wannier run'
calc.set_resources({'num_machines': 1})
calc.set_queue_name(amncalc.get_queue_name())
calc.description = calc.label
calc.store_all()
calc.set_extras({'experiment': 'tight-binding'})
self.group.add_nodes(calc)
self.attach_calculation(calc)
self.add_result('wannier_run', calc)
self.append_to_report(
'{}: starting wannier run, PK={}, uuid={}'.format(
params.get('name'), calc.pk, calc.uuid))
self.add_attributes({'wannstep': {'pk': calc.pk, 'uuid': calc.uuid}})
self.next(self.exit)
def get_wannier_calc(self, win, wdat):
"""Initialize a Wannier90 calculation"""
from aiida.orm import CalculationFactory, Code
params = self.get_parameters()
calc = CalculationFactory('vasp.wannier')()
code = Code.get_from_string(params['wannier_code'])
calc.use_code(code)
calc.set_computer(code.get_computer())
calc.set_resources(params['resources'])
queue = params.get('queue') or params.get('queue')
calc.set_queue_name(queue)
calc.use_parameters(win)
calc.use_data(wdat)
calc.label = params.get('label')
calc.description = params.get('description')
return calc
