def vasp_kpoints(request, aiida_env):
"""Fixture: (kpoints object, resulting KPOINTS)"""
from aiida.orm import DataFactory
if request.param == 'mesh':
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints_mesh([2, 2, 2])
ref_kpoints = _ref_kp_mesh()
elif request.param == 'list':
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints([[0., 0., 0.], [0., 0., .5]], weights=[1., 1.])
ref_kpoints = _ref_kp_list()
return kpoints, ref_kpoints
def inner(calculation_string, parameters=None): # pylint: disable=missing-docstring
from aiida.orm import DataFactory
parameters = parameters if parameters else {}
process, inputs = get_process_inputs(calculation_string=calculation_string, code_string='vasp')
structure = DataFactory('structure')()
structure.set_ase(read_vasp(sample('GaAs/POSCAR')))
inputs.structure = structure
paw_cls = DataFactory('vasp.paw')
ga_paw = paw_cls.load_paw(family='pbe', symbol='Ga')[0]
as_paw = paw_cls.load_paw(family='pbe', symbol='As')[0]
inputs.paw = {'Ga': ga_paw, 'As': as_paw}
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints_mesh([8, 8, 8])
inputs.kpoints = kpoints
parameters_input = DataFactory('parameter')(
dict=ChainMap(parameters, dict(
nbands=24,
gga='PE',
gga_compat=False,
ismear=0,
lorbit=11,
lsorbit=True,
sigma=0.05,
)))
inputs.parameters = parameters_input
inputs._options.resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 12}
inputs._options.withmpi = True
inputs._options.queue_name = 'dphys_compute'
inputs._options.max_wallclock_seconds = 600
return process, inputs
def kpoints_mesh():
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints_mesh([2, 2, 2])
return kpoints
