Python library written in C++ for calculation of local atomic structural environment

Installers

conda install

  • linux-64  v2.3.3
  • osx-64  v2.3.3
To install this package with conda run:
conda install -c conda-forge pyscal

Description

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.

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