orgdisord#

Top-level package for orgdisord.

Modules

orgdisord.cli

Console script for orgdisord.

orgdisord.disordered_structure

Contains the class DisorderedStructure, which is used to represent a disordered structure.

orgdisord.enumerate

Module to enumerate ordered structures given a cif object containing disorder information.

orgdisord.merge

This module implements several structure merging strategies to reduce a list of ASE atoms objects to the symmetry inequivalent ones.

orgdisord.parse_cif_file

Module containing class to help parsing cif file containing marked up disorder.

orgdisord.utils