make-supercell

A quick helper script to make supercells of structure files with ASE

Installation

Download or clone the folder, then from the parent path install with:

pip install --user make-supercell/

This should automatically install also all necessary dependencies. The script can now be used in the command line from anywhere in the system.

Usage

The default usage with a single input file, like for example:

make-supercell.py test.cif

will produce by default a test-scell.cif output file with a 2x2x2 supercell. To control the size of the supercell one can use the --supercell (or -sc) argument:

• -sc A will produce a cubic supercell of side A;
• -sc A B C will produce an orthorombic supercell repeated A, B, C times along each respective axis;
• -sc AA AB AC BA BB BC CA CB CC will produce a generic supercell defined by a matrix.

In the latter case, the matrix will be arranged as:

----------------
| AA | AB | AC |
----------------
| BA | BB | BC |
----------------
| CA | CB | CC |
----------------

It is also possible to control the name of the output file with the --output (or -o) option. The file name must be complete with extension. If the format is supported by ASE, this allows to write output files in a different format from the input.