pyscal- A python module for structural analysis of atomic environments¶
pyscal is a python module for the calculation of local atomic structural environments including Steinhardt’s bond orientational order parameters  during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using pybind11 which allows for fast calculations and easy extensions in python.
Steinhardt’s order parameters are widely used for the identification of crystal structures . They are also used to distinguish if an atom is in a solid or liquid environment . pyscal is inspired by the BondOrderAnalysis code, but has since incorporated many additional features and modifications. The pyscal module includes the following functionalities:
- calculation of Steinhardt’s order parameters and their averaged version .
- links with the Voro++ code, for the calculation of Steinhardt parameters weighted using the face areas of Voronoi polyhedra .
- classification of atoms as solid or liquid .
- clustering of particles based on a user defined property.
- methods for calculating radial distribution functions, Voronoi volumes of particles, number of vertices and face area of Voronoi polyhedra, and coordination numbers.
- calculation of angular parameters to identify diamond structure .
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