pyscal
Python library written in C++ for calculation of local atomic structural environment
Python library written in C++ for calculation of local atomic structural environment
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pyscal is a python module for the calculation of local atomic structural environments including Steinhardt's bond orientational order parameters [1] 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.
Summary
Python library written in C++ for calculation of local atomic structural environment
Last Updated
Feb 23, 2023 at 12:23
License
GPL-3.0
Total Downloads
711.5K
Supported Platforms
Unsupported Platforms
Home
https://pyscal.orgGitHub Repository
https://github.com/srmnitc/pyscal/Documentation
https://pyscal.org