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 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 run():
code = Code.get_from_string('wait_remote')
calc = CalculationFactory('wait.wait')()
calc.use_code(code)
calc.set_resources(dict(num_machines=1, tot_num_mpiprocs=1))
calc.set_withmpi(False)
calc.set_computer(Computer.get('monch'))
calc.set_queue_name('dphys_compute')
calc.set_resources({'num_machines': 1})
calc.store_all()
calc.submit()
print('Submitted calculation', calc.pk)
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
def run_wswannier():
input_archive = get_input_archive()
code = Code.get_from_string('Wannier90_2.1.0')
calc = CalculationFactory('vasp.wswannier')()
calc.use_code(code)
# Monch
calc.set_resources(dict(num_machines=1, tot_num_mpiprocs=1))
calc.set_computer(Computer.get('Monch'))
calc.set_queue_name('express_compute')
calc.use_data(input_archive)
# hard-code parameters for InSb test
calc.use_settings(
ParameterData(dict=dict(
num_wann=14,
num_bands=36,
dis_num_iter=1000,
num_iter=0,
dis_win_min=-4.5,
dis_win_max=16.,
dis_froz_min=-4.,
dis_froz_max=6.5,
write_hr=True,
use_ws_distance=True,
write_xyz=True,
write_tb=True,
projections=[['In : s; px; py; pz'], ['Sb : px; py; pz']],
spinors=True,
unit_cell_cart=[[0., 3.2395, 3.2395], [3.2395, 0., 3.2395],
[3.2395, 3.2395, 0.]],
bands_plot=True,
atoms_cart=[['In', 0., 0., 0.], ['Sb', 1.61975, 1.61975, 1.61975]],
mp_grid='6 6 6',
kpoints=[
list(reversed(x)) for x in itertools.
product((0., 1 / 6, 2 / 6, 0.5, -2 / 6, -1 / 6), repeat=3)
],
kpoint_path=[
['G', 0, 0, 0, 'L', 0.5, 0.5, 0.5],
])))
calc.store_all()
calc.submit()
print('Submitted calculation', calc.pk)
