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pyscal

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

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::pyscal

Usage Tracking

3.0.0.dev.6
3.0.0.dev.1
3.0.0.dev.0
2.10.21
2.10.18
5 / 8 versions selected
Downloads (Last 6 months): 0

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.

About

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

linux-64
macOS-arm64
macOS-64
win-64

Unsupported Platforms

linux-ppc64le Last supported version: 2.10.21
linux-aarch64 Last supported version: 2.10.21