structure2symmetry 0.0.1

A python package to extract symmetry information from structure files, including POSCAR, CIF, and other format supported by ase.io.read.

structure2symmetry

This small python code uses Atomic Simulation Environment and spglib to determine the symmetry information from a structure file like POSCAR, CIF and many more supported by ase.io.read(refer to https://wiki.fysik.dtu.dk/ase/ase/io/io.html).

Installation

Using pip, use the following command to install

pip install structure2symmetry

Using the source code

git clone https://github.com/Shibu778/structure2symmetry.git
cd structure2symmetry
pip install -e .

Use

You can use following commandline interface to get symmetry information from a structure file.

struct2symm --filepath "./SiC.cif" --tolerance 1e-6 --angle_tolerance 0.01 --destination "./" --savefile "data.info"