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"
1 maintainer
Metadata
1 maintainer
Release files for structure2symmetry 0.0.1
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Total release size: 8.9 kB
Release files / structure2symmetry-0.0.1.tar.gz
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