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
Last synced: 10 days ago
JSON representation
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
- Host: GitHub
- URL: https://github.com/zerothi/sisl
- Owner: zerothi
- License: mpl-2.0
- Created: 2015-06-30T14:38:56.000Z (almost 10 years ago)
- Default Branch: main
- Last Pushed: 2025-04-10T12:49:14.000Z (13 days ago)
- Last Synced: 2025-04-13T09:19:01.296Z (10 days ago)
- Topics: bigdft, condensed-matter, density-functional-theory, dft, geometry, graphene, gulp, negf, physics, siesta, solid-state, solid-state-physics, tbtrans, tight-binding, transiesta, vasp, wannier90
- Language: Python
- Homepage: https://zerothi.github.io/sisl
- Size: 565 MB
- Stars: 203
- Watchers: 16
- Forks: 61
- Open Issues: 96
-
Metadata Files:
- Readme: README.md
- Changelog: changes/README.rst
- Contributing: CONTRIBUTING.md
- Funding: .github/FUNDING.yml
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
- Citation: CITATION.cff
Awesome Lists containing this project
README
# [sisl](https://zerothi.github.io/sisl/index.html) #
[](https://pypi.org/project/sisl)
[](https://anaconda.org/conda-forge/sisl)
[](https://www.mozilla.org/en-US/MPL/2.0/)
[](https://github.com/psf/black)
[](https://doi.org/10.5281/zenodo.597181)
[](https://discord.gg/5XnFXFdkv2)
[](https://github.com/zerothi/sisl/actions/workflows/test.yaml)
[](https://codecov.io/gh/zerothi/sisl)
[](https://pypi.org/project/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 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 = {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](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 © 2015, 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/