conda-forge / packages / pyscal 3.0.0.dev.0

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

Installers

Info: This package contains files in non-standard labels.
  • linux-ppc64le v2.10.18
  • osx-arm64 v3.0.0.dev.0
  • linux-64 v3.0.0.dev.0
  • linux-aarch64 v2.10.18
  • osx-64 v3.0.0.dev.0
  • win-64 v3.0.0.dev.0

conda install

To install this package run one of the following:
conda install -c conda-forge pyscal
conda install -c "conda-forge/label/broken" pyscal
conda install -c "conda-forge/label/cf202003" pyscal
conda install -c "conda-forge/label/pyscal_dev" 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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