structure2symmetry

Name	structure2symmetry JSON
Version	0.0.1 JSON
	download
home_page	None
Summary	A python package to extract symmetry information from structure files, including POSCAR, CIF, and other format supported by ase.io.read.
upload_time	2024-03-27 15:45:51
maintainer	None
docs_url	None
author	Shibu Meher
requires_python	<4.0,>=3.8
license	MIT
keywords
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # 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"
```

            

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