Python library (numpy extension) for Voronoi diagrams with periodic boundary conditions and symmetry measures
The library implements the construction of symmetry labeled graphs from atomic positions as described in our paper: Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors arXiv:1905.06048
Make sure the following dependencies are installed on the system
- Voro++ - Computes the Voronoi diagram
- CGAL - Used for convex hull computations
- gmp - Required by CGAL
run
python setup.py install
or
python setup.py install --user
Take a look in the examples directory for an example on how to use the library