def _generate_psf_data(element):
"""Return `PsfData` node."""
#from aiida_siesta.data.psf import PsfData
from aiida_pseudo.data.pseudo.psf import PsfData
filename = os.path.join('tests', 'fixtures', 'pseudos',
'{}.psf'.format(element))
filepath = os.path.abspath(filename)
with io.open(filepath, 'rb') as handle:
#psf = PsfData(file=handle.name)
psf = PsfData(handle)
return psf
'pao-energy-shift': '300 meV',
'%block pao-basis-sizes': """
Si DZP
%endblock pao-basis-sizes""",
})
#The kpoints
kpoints = KpointsData()
kpoints.set_kpoints_mesh([4, 4, 4])
#The pseudopotentials
pseudos_dict = {}
raw_pseudos = [("Si.psf", ['Si'])]
for fname, kinds in raw_pseudos:
absname = op.realpath(op.join(op.dirname(__file__), "../fixtures/sample_psf", fname))
pseudo = PsfData.get_or_create(absname)
if not pseudo.is_stored:
print("\nCreated the pseudo for {}".format(kinds))
else:
print("\nUsing the pseudo for {} from DB: {}".format(kinds, pseudo.pk))
for j in kinds:
pseudos_dict[j]=pseudo
#Resources
options = Dict(
dict={
"max_wallclock_seconds": 360,
#'withmpi': True,
#'account': "tcphy113c",
#'queue_name': "DevQ",