TwinIndex provides the simulation and symbolic calculation of the scattering pattern when the unit cell distorts and creates twin domains.

Installation

It is recommended to use conda to install required packages for TwinIndex. TwinIndex uses the cctbx-base package in the Computational Crystallography Toolbox (cctbx) for the calculation of the systematic absence of the given space group. For details of cctbx, see https://cci.lbl.gov/docs/cctbx/.

To install the required package, run the following commands in terminal.

conda install numpy

conda install sympy

conda install matplotlib

conda install -c conda-forge cctbx-base

Tutorial 3 gives an example of in the case of CaFe2As2

Output of tutorial 3.

PHYSICAL REVIEW B 79, 180508(R) (2009)