def header(self, source='', comment=''):
"""
Creates header string from structure object
Args:
source: Source identifier used to create structure, can be defined
however user wants to organize structures, calculations, etc.
example would be Materials Project material ID number.
comment: comment to include in header
Returns:
Header
"""
return Header(self.structure, source, comment)
def init_header(self):
self._header = Header(struct=self.structure, source=self.header_user_identifier, comment=self.header_comment)
coords=[
[1 / 3, 2 / 3, 0.00000],
[1 / 3, 2 / 3, 0.37780],
],
coords_are_cartesian=False,
tol=1e-9,
)
print(zno_structure)
print(zno_structure.get_space_group_info())
out_file_name = '/home/yugin/PycharmProjects/neurons/data/src/feff.inp.new2'
file_name = '/home/yugin/PycharmProjects/neurons/data/src/feff.inp.old'
atoms_obj = Atoms(zno_structure, 'O', 12)
pprint(atoms_obj.struct.cart_coords)
pprint(atoms_obj.get_lines())
header_obj = Header(struct=zno_structure)
pot_obj = Potential(zno_structure, 'O')
tags_obj = Tags().from_file(filename=file_name)
pprint(tags_obj.as_dict())
pot_obj.pot_string_from_file(filename=file_name)
pprint(pot_obj)
atoms_obj.atoms_string_from_file(filename=file_name)
pprint(atoms_obj.as_dict())
header_obj.write_file(out_file_name)
tags_obj.write_file(out_file_name)
pot_obj.write_file(out_file_name)
atoms_obj.write_file(out_file_name)
