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[sisl](https://zerothi.github.io/sisl/index.html) #\n\n[![Install sisl using PyPI](https://badge.fury.io/py/sisl.svg)](https://pypi.org/project/sisl)\n[![Install sisl using conda](https://anaconda.org/conda-forge/sisl/badges/version.svg)](https://anaconda.org/conda-forge/sisl)\n[![License: MPL 2.0](https://img.shields.io/badge/License-MPL%202.0-brightgreen.svg)](https://www.mozilla.org/en-US/MPL/2.0/)\n[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)\n[![DOI for citation](https://zenodo.org/badge/doi/10.5281/zenodo.597181.svg)](https://doi.org/10.5281/zenodo.597181)\n\u003c!--- [![Documentation on RTD](https://readthedocs.org/projects/docs/badge/?version=latest)](http://sisl.readthedocs.io/en/latest/) --\u003e\n[![Join discussion on Discord](https://img.shields.io/discord/742636379871379577.svg?label=\u0026logo=discord\u0026logoColor=ffffff\u0026color=green\u0026labelColor=red)](https://discord.gg/5XnFXFdkv2)\n[![Build Status](https://github.com/zerothi/sisl/actions/workflows/test.yaml/badge.svg?branch=main)](https://github.com/zerothi/sisl/actions/workflows/test.yaml)\n[![Checkout sisl code coverage](https://codecov.io/gh/zerothi/sisl/branch/main/graph/badge.svg)](https://codecov.io/gh/zerothi/sisl)\n[![Python versions](https://img.shields.io/pypi/pyversions/sisl.svg)](https://pypi.org/project/sisl/)\n\nCopyright sisl developers 2025\nCopyright Nick R. Papior 2015\n\nsisl is an *open-source easy-to-use density functional theory API framework* to post-analyse density functional theory codes output\nas well as providing tight-binding calculation capabilities.\nIt 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.\n\n## Features ##\n\n- *Simple command-line interface*: To extract or quickly plot calculation output\n- *Tight-binding API*: Easily create (non-) orthogonal tight-binding matrices and do electronic structure analysis\n- *Manipulation of sparse matrices*: Extract, replace, append matrices and sub-matrices to one another\n- *Post analyse DFT simulations*: Post-process LCAO Hamiltonians by doing (projected) density of states, inverse participation ratio and many more\n- *Post analyse NEGF simulations*: Effectively create and post-analyse NEGF output from [TBtrans][tbtrans]\n- *Real-space grid analysis*: Perform mathematical operations on DFT real-space grid outputs, spin-density differences and wavefunction plots\n- *Conversion of geometries and real-space grid*: Easy conversion of geometry files and real-space grid file formats (cube, xsf, etc.)\n- *User contributed toolboxes*: Users may contribute toolboxes for sharing methodologies\n- *Interoperability with other codes*: [ASE][ase] and [pymatgen]\n- *and many more features*\n\n## Tutorials and examples ##\n\nThe 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].\n\n\n## Documentation ##\n\nPlease find documentation here:\n\n- [Documentation](https://zerothi.github.io/sisl/index.html)\n- [API documentation](https://zerothi.github.io/sisl/api/index.html)\n- [Installation](https://zerothi.github.io/sisl/installation.html)\n\n\n## Community support ##\n\nThere are different places for getting information on using sisl, here is a short list\nof places to search/ask for answers:\n\n- Ask questions on the [Discord page][sisl@discord]\n- Ask questions on the Github [issue page][sisl@issue]\n- [Documentation][sisl@api], recommended reference page\n- [Workshop][workshop] examples showing different uses\n\nIf sisl was used to produce scientific contributions, please use this [DOI][doi] for citation.\nWe recommend to specify the version of sisl in combination of this citation:\n\n    @software{zerothi_sisl,\n      author = {Papior, Nick},\n      title  = {sisl: v\u003cfill-version\u003e},\n      year   = {2025},\n      doi    = {10.5281/zenodo.597181},\n      url    = {https://doi.org/10.5281/zenodo.597181}\n    }\n\nTo get the BibTeX entry easily you may issue the following command:\n\n    sdata --cite\n\nwhich fills in the version number.\n\n## Contributing ##\n\nKindly 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.\n\n## Contributors ##\n\u003ca href=\"https://github.com/zerothi/sisl/graphs/contributors\"\u003e\n  \u003cimg src=\"https://contrib.rocks/image?repo=zerothi/sisl\" /\u003e\n\u003c/a\u003e\n\n## License\nsisl © 2015, Released under the Mozilla Public License v2.0.\n\n\n\u003c!---\nLinks to external and internal sites.\n--\u003e\n[sisl@git]: https://github.com/zerothi/sisl\n[sisl@api]: https://zerothi.github.io/sisl\n[sisl@discord]: https://discord.gg/5XnFXFdkv2\n[sisl@issue]: https://github.com/zerothi/sisl/issues\n[sisl@pr]: https://github.com/zerothi/sisl/pulls\n[siesta]: https://gitlab.com/siesta-project/siesta\n[tbtrans]: https://gitlab.com/siesta-project/siesta\n[workshop]: https://github.com/zerothi/ts-tbt-sisl-tutorial\n[doi]: https://doi.org/10.5281/zenodo.597181\n[mpl]: https://www.mozilla.org/en-US/MPL/2.0/\n[ase]: https://wiki.fysik.dtu.dk/ase/\n[pymatgen]: https://pymatgen.org/\n\n\u003c!---\nLocal variables for emacs to turn on flyspell-mode\n% Local Variables:\n%   mode: flyspell\n%   tab-width: 4\n%   indent-tabs-mode: nil\n% End:\n--\u003e\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzerothi%2Fsisl","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fzerothi%2Fsisl","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzerothi%2Fsisl/lists"}