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https://github.com/zerothi/sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://github.com/zerothi/sisl

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

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

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README 

        
# [sisl](https://zerothi.github.io/sisl/index.html) #



[![Install sisl using PyPI](https://badge.fury.io/py/sisl.svg)](https://pypi.org/project/sisl)

[![Install sisl using conda](https://anaconda.org/conda-forge/sisl/badges/version.svg)](https://anaconda.org/conda-forge/sisl)

[![License: MPL 2.0](https://img.shields.io/badge/License-MPL%202.0-brightgreen.svg)](https://www.mozilla.org/en-US/MPL/2.0/)

[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)

[![DOI for citation](https://zenodo.org/badge/doi/10.5281/zenodo.597181.svg)](https://doi.org/10.5281/zenodo.597181)



[![Join discussion on Discord](https://img.shields.io/discord/742636379871379577.svg?label=&logo=discord&logoColor=ffffff&color=green&labelColor=red)](https://discord.gg/5XnFXFdkv2)

[![Build Status](https://github.com/zerothi/sisl/actions/workflows/test.yaml/badge.svg?branch=main)](https://github.com/zerothi/sisl/actions/workflows/test.yaml)

[![Checkout sisl code coverage](https://codecov.io/gh/zerothi/sisl/branch/main/graph/badge.svg)](https://codecov.io/gh/zerothi/sisl)

[![Python versions](https://img.shields.io/pypi/pyversions/sisl.svg)](https://pypi.org/project/sisl/)



Copyright Nick R. Papior 2024



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 be used in non-equilibrium Green function calculations with [TBtrans][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][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][ase] and [pymatgen]

- *and many more features*



## Tutorials and examples ##



The easiest way to get started is to follow the tutorials [here](https://zerothi.github.io/sisl/tutorials.html) and the workshop material for [TranSiesta][siesta] [here][workshop].



## Documentation ##



Please find documentation here:



- [Documentation](https://zerothi.github.io/sisl/index.html)

- [API documentation](https://zerothi.github.io/sisl/api/index.html)

- [Installation](https://zerothi.github.io/sisl/installation.html)



## 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][sisl@discord]

- Ask questions on the Github [issue page][sisl@issue]

- [Documentation][sisl@api], recommended reference page

- [Workshop][workshop] examples showing different uses



If sisl was used to produce scientific contributions, please use this [DOI][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},

      year   = {2024},

      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](CONTRIBUTING.md) 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.



## Contributors ##



  




## License

sisl © 2024, Released under the Mozilla Public License v2.0.



[sisl@git]: https://github.com/zerothi/sisl

[sisl@api]: https://zerothi.github.io/sisl

[sisl@discord]: https://discord.gg/5XnFXFdkv2

[sisl@issue]: https://github.com/zerothi/sisl/issues

[sisl@pr]: https://github.com/zerothi/sisl/pulls

[siesta]: https://gitlab.com/siesta-project/siesta

[tbtrans]: https://gitlab.com/siesta-project/siesta

[workshop]: https://github.com/zerothi/ts-tbt-sisl-tutorial

[doi]: https://doi.org/10.5281/zenodo.597181

[mpl]: https://www.mozilla.org/en-US/MPL/2.0/

[ase]: https://wiki.fysik.dtu.dk/ase/

[pymatgen]: https://pymatgen.org/