def _prepare_cif(self, trajectory_index=None):
"""
Write the given trajectory to a string of format CIF.
"""
import CifFile
from aiida.orm.data.cif \
import ase_loops, cif_from_ase, pycifrw_from_cif
cif = ""
indices = range(self.numsteps)
if trajectory_index is not None:
indices = [trajectory_index]
for idx in indices:
structure = self.get_step_structure(idx)
ciffile = pycifrw_from_cif(cif_from_ase(structure.get_ase()),
ase_loops)
cif = cif + ciffile.WriteOut()
return cif
def _prepare_cif(self, trajectory_index=None, main_file_name=""):
"""
Write the given trajectory to a string of format CIF.
"""
import CifFile
from aiida.orm.data.cif \
import ase_loops, cif_from_ase, pycifrw_from_cif
from aiida.common.utils import HiddenPrints
cif = ""
indices = range(self.numsteps)
if trajectory_index is not None:
indices = [trajectory_index]
for idx in indices:
structure = self.get_step_structure(idx)
ciffile = pycifrw_from_cif(cif_from_ase(structure.get_ase()),
ase_loops)
with HiddenPrints():
cif = cif + ciffile.WriteOut()
return cif.encode('utf-8'), {}