def validate_upf_family(pseudo_family, all_species):
"""
Validate if the pseudo_family is correct.
"""
elements = all_species
UpfData = DataFactory('upf')
valid_families = UpfData.get_upf_groups(filter_elements=elements)
valid_families_names = [family.name for family in valid_families]
if pseudo_family not in valid_families_names:
raise ValueError("Invalid pseudo family '{}'. "
"Valid family names are: {}".format(
pseudo_family, ",".join(valid_families_names)))
alat,
],
]
# BaTiO3 cubic structure
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols=['Ba'])
s.append_atom(position=(alat / 2., alat / 2., alat / 2.), symbols=['Ti'])
s.append_atom(position=(alat / 2., alat / 2., 0.), symbols=['O'])
s.append_atom(position=(alat / 2., 0., alat / 2.), symbols=['O'])
s.append_atom(position=(0., alat / 2., alat / 2.), symbols=['O'])
elements = list(s.get_symbols_set())
if auto_pseudos:
valid_pseudo_groups = UpfData.get_upf_groups(filter_elements=elements)
try:
pseudo_family = sys.argv[3]
except IndexError:
print >> sys.stderr, "Error, auto_pseudos set to True. You therefore need to pass as second parameter"
print >> sys.stderr, "the pseudo family name."
print >> sys.stderr, "Valid UPF families are:"
print >> sys.stderr, "\n".join("* {}".format(i.name)
for i in valid_pseudo_groups)
sys.exit(1)
try:
UpfData.get_upf_group(pseudo_family)
except NotExistent:
print >> sys.stderr, "auto_pseudos is set to True and pseudo_family='{}',".format(
