def psf_import(filename):
"""
Import a PSF pseudopotential from a file.
"""
from aiida_siesta.data.psf import PsfData
node, _ = PsfData.get_or_create(filename)
echo.echo_success('Imported: {}'.format(node))
def psf_import(filename):
"""
Import a PSF pseudopotential from a file.
THIS COMMAND IS DEPRECATED AND WILL BE REMOVED IN aiida-siesta v2.0.
"""
from aiida_siesta.data.psf import PsfData
node, _ = PsfData.get_or_create(filename)
echo.echo_success('Imported: {}'.format(node))
##It make use of a legacy function. Mandatory to set cell and pbc
#from aiida.tools.data.array.kpoints.legacy import get_explicit_kpoints_path as legacy_path
#kpp = [('W', (0.500, 0.250, 0.750), 'L', (0.500, 0.500, 0.500), 40),
# ('L', (0.500, 0.500, 0.500), 'G', (0., 0., 0.), 40)]
#tmp=legacy_path(kpp)
#bandskpoints.set_cell(structure.cell, structure.pbc)
#bandskpoints.set_kpoints(tmp[3])
#bandskpoints.labels=tmp[4]
#The pseudopotentials
pseudos_dict = {}
raw_pseudos = [("Si.psf", ['Si'])]
for fname, kinds in raw_pseudos:
absname = op.realpath(
op.join(op.dirname(__file__), "data/sample-psf-family", fname))
pseudo, created = PsfData.get_or_create(absname, use_first=True)
if created:
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 = {
"max_wallclock_seconds": 600,
# "withmpi" : True,
"resources": {
"num_machines": 1,
"num_mpiprocs_per_machine": 1,
}