# This Source Code Form is subject to the terms of the Mozilla Public
# License, v. 2.0. If a copy of the MPL was not distributed with this
# file, You can obtain one at https://mozilla.org/MPL/2.0/.
# Import sile objects
# Import the geometry object
from sisl import Atom, Atoms
from ..sile import *
from .sile import SileScaleUp
__all__ = ["orboccSileScaleUp"]
[docs]class orboccSileScaleUp(SileScaleUp):
"""orbocc file object for ScaleUp"""
[docs] @sile_fh_open()
def read_atom(self):
"""Reads a the atoms and returns an `Atoms` object"""
self.readline()
_, ns = map(int, self.readline().split()[:2])
species = self.readline().split()[:ns] # species
orbs = self.readline().split()[:ns] # orbs per species
# Create list of species with correct # of orbitals per specie
species = [Atom(s, [-1] * int(o)) for s, o in zip(species, orbs)]
return Atoms(species)
add_sile("orbocc", orboccSileScaleUp, case=False, gzip=True)