Reference Functions read_cif

read_cif

read_cif(filepath)

Reads .cif file and returns ABCMolecule instance.

Parameters:

• filepath (str) –

  Filename (if in current working directory) or absolute path or os.path.join(os.getcwd(),'filename.xyz').

Returns:

• ABCMolecule –

  ABCMolecule object containing structure data from .cif file.

Notes

ABCMolecule object created using cif2pos https://github.com/tamaswells/VASP_script/blob/master/cif2poscar/cif2pos.py Copyright 2011 Li Zhu zhulipresent@gmail.com Licensed under the GPL V3 Version: 1.0.1 Modified by NXU tamas@zju.edu.cn update: 2019.3.1 using symmetry data from cif2cell package Modified bu IMU update:2020.08.18