zerothi/sisl：电子结构Python包，用于后期分析和大规模紧密绑定DFT/

zerothi

229

67 86

Mozilla Public License 2.0

项目介绍

zerothi/sisl 是一个托管在 GitHub 上的开源项目，主要使用 Python 编写，采用 Mozilla Public License 2.0 许可证，目前获得 229 个 Star、67 次 Fork。

仓库全名: zerothi/sisl
开源许可证: Mozilla Public License 2.0
Star 数: 229
Fork 数: 67
未关闭 Issue: 86

README 摘要

sisl # Copyright sisl developers 2025 Copyright Nick R. Papior 2015 sisl is an open-source easy-to-use density functional theory API framework to post-analyse density functional theory codes output as well as providing tight-binding calculation capabilities. It couples to a wide range of density functional theory codes and has a high connection with LCAO codes such as [Siesta][siesta]. The tight-binding matrices can…

完整内容见 GitHub 原始 README 或本页。

常见问题

sisl 用什么语言开发？

主要使用 Python 编写，采用 Mozilla Public License 2.0 许可证，目前有 229 个 Star。

sisl 可以免费商用吗？

仓库标注的许可证为 Mozilla Public License 2.0，商用前请先阅读仓库 LICENSE 文件确认授权范围。

如何获取 sisl 的源码？

可以直接克隆仓库：git clone https://github.com/zerothi/sisl.git，默认分支为 main；安装与运行步骤见仓库 README。

sisl 最近还在维护吗？

仓库最近一次更新为 2 天前，当前有 86 个未关闭 Issue；Star 数为 229，可作为社区活跃度的参考。

关于

GitHub 原始描述（英文）

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

描述取自 GitHub 官方 API，保持仓库作者书写的原文。

简要分析

热度分

378

价值分

154

活跃状态

活跃

bigdft condensed-matter density-functional-theory dft geometry graphene gulp negf physics siesta solid-state solid-state-physics tbtrans tight-binding transiesta vasp wannier90

GitHub

语言占比

CMake

Cython

Fortran

Jupyter Notebook

Python

Shell

Release

v0.16.44月27日
v0.16.22025年5月31日
v0.16.12025年5月28日
v0.16.02025年4月10日
v0.15.22024年12月10日

贡献者

README

sisl

sisl is an open-source easy-to-use density functional theory API framework to post-analyse density functional theory codes output as well as providing tight-binding calculation capabilities. It couples to a wide range of density functional theory codes and has a high connection with LCAO codes such as Siesta. The tight-binding matrices can be used in non-equilibrium Green function calculations with TBtrans as a backend. API for creating publication ready graphs and images.

Features

Simple command-line interface: To extract or quickly plot calculation output
Tight-binding API: Easily create (non-) orthogonal tight-binding matrices and do electronic structure analysis
Manipulation of sparse matrices: Extract, replace, append matrices and sub-matrices to one another
Post analyse DFT simulations: Post-process LCAO Hamiltonians by doing (projected) density of states, inverse participation ratio and many more
Post analyse NEGF simulations: Effectively create and post-analyse NEGF output from TBtrans
Real-space grid analysis: Perform mathematical operations on DFT real-space grid outputs, spin-density differences and wavefunction plots
Conversion of geometries and real-space grid: Easy conversion of geometry files and real-space grid file formats (cube, xsf, etc.)
User contributed toolboxes: Users may contribute toolboxes for sharing methodologies
Interoperability with other codes: ASE and pymatgen
and many more features

Tutorials and examples

The easiest way to get started is to follow the tutorials here and the workshop material for TranSiesta here.

Documentation

Please find documentation here:

Community support

There are different places for getting information on using sisl, here is a short list of places to search/ask for answers:

Ask questions on the Discord page
Ask questions on the Github issue page
Documentation, recommended reference page
Workshop examples showing different uses

If sisl was used to produce scientific contributions, please use this DOI for citation. We recommend to specify the version of sisl in combination of this citation:

@software{zerothi_sisl,
  author = {Papior, Nick},
  title  = {sisl: v<fill-version>},
  year   = {2025},
  doi    = {10.5281/zenodo.597181},
  url    = {https://doi.org/10.5281/zenodo.597181}
}

To get the BibTeX entry easily you may issue the following command:

sdata --cite

which fills in the version number.

Contributing

Kindly read our Contributing Guide to learn and understand about our development process, how to propose bug fixes and improvements, and how to build and test your changes to sisl.

sisl