pyscal - python Structural Environment Calculator#

Complete documentation with examples available here.

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 with possibilities for easy expansion in python.

Steinhardt’s order parameters are widely used for identification of crystal structures. They are also used to identify if an atom is solid or liquid.

Installation#

pyscal can be installed directly using conda by the following statement-

    conda install -c conda-forge pyscal

From repository

pyscal can be built from the repository by-

    git clone https://github.com/pyscal/pyscal.git
    cd pyscal
    python setup.py install --user

Citing the work#

If you use pyscal in your work, the citation of the following article will be greatly appreciated:

Sarath Menon, Grisell Díaz Leines and Jutta Rogal (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