The core functionality of pyscal is written in C++ with python wrappers using pybind11 which allows for fast calculations with possibilities for easy expansion in python.
- fast and efficient calculations using C++ and expansion using python.
- calculation of Steinhardt’s order parameters and their averaged version.
- links with Voro++ code, for calculation of Steinhardt parameters weighted using face area of Voronoi polyhedra.
- classification of atoms as solid or liquid.
- clustering of particles based on a user defined property.
- methods for calculating radial distribution function, voronoi volume of particles, number of vertices and face area of voronoi polyhedra and coordination number.
- calculation of angular parameters to identify diamond structure.
- Menon et al., (2019). pyscal: A python module for structural analysis of atomic environments. Journal of Open Source Software, 4(43), 1824, https://doi.org/10.21105/joss.01824