def wannrun(self):
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_settings(amncalc.inp.wannier_settings)
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):
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_settings(win)
calc.use_data(wdat)
calc.label = params.get('label')
calc.description = params.get('description')
return calc
