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.
pyscal can be installed directly using conda by the following statement-
conda install -c conda-forge pyscal
pyscal can be built from the repository by-
git clone https://github.com/pyscal/pyscal.git
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