Pre-release
This release is a pre-release and may not be stable for production use.
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. 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.
Contributors
License
sisl © 2015, Released under the Mozilla Public License v2.0.
1 maintainer
Metadata
1 maintainer
Release files for sisl 0.20.0rc2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| sisl-0.20.0rc2.tar.gz | 3.3 MB | Without provenance | Details for sisl-0.20.0rc2.tar.gz |
Built distributions (wheels)
Total release size: 197.9 MB
Release files / sisl-0.20.0rc2.tar.gz
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Release files / sisl-0.20.0rc2-cp314-cp314t-win_amd64.whl
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Release files / sisl-0.20.0rc2-cp314-cp314t-musllinux_1_2_x86_64.whl
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Release files / sisl-0.20.0rc2-cp312-cp312-macosx_15_0_x86_64.whl
| Download URL | sisl-0.20.0rc2-cp312-cp312-macosx_15_0_x86_64.whl |
|---|---|
| Size | 7.0 MB |
| Tags | CPython 3.12 macOS 15.0+ x86-64 |
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No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
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Release files / sisl-0.20.0rc2-cp312-cp312-macosx_14_0_arm64.whl
| Download URL | sisl-0.20.0rc2-cp312-cp312-macosx_14_0_arm64.whl |
|---|---|
| Size | 6.4 MB |
| Tags | CPython 3.12 macOS 14.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / sisl-0.20.0rc2-cp311-cp311-win_amd64.whl
| Download URL | sisl-0.20.0rc2-cp311-cp311-win_amd64.whl |
|---|---|
| Size | 4.5 MB |
| Tags | CPython 3.11 Windows x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / sisl-0.20.0rc2-cp311-cp311-musllinux_1_2_x86_64.whl
| Download URL | sisl-0.20.0rc2-cp311-cp311-musllinux_1_2_x86_64.whl |
|---|---|
| Size | 7.6 MB |
| Tags | CPython 3.11 Linux musl 1.2+ x86-64 |
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SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / sisl-0.20.0rc2-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
| Download URL | sisl-0.20.0rc2-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 7.2 MB |
| Tags | CPython 3.11 Linux glibc 2.27+ x86-64 Linux glibc 2.28+ x86-64 |
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SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / sisl-0.20.0rc2-cp311-cp311-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl
| Download URL | sisl-0.20.0rc2-cp311-cp311-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl |
|---|---|
| Size | 6.2 MB |
| Tags | CPython 3.11 Linux glibc 2.27+ ARM64 Linux glibc 2.28+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / sisl-0.20.0rc2-cp311-cp311-macosx_15_0_x86_64.whl
| Download URL | sisl-0.20.0rc2-cp311-cp311-macosx_15_0_x86_64.whl |
|---|---|
| Size | 7.3 MB |
| Tags | CPython 3.11 macOS 15.0+ x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / sisl-0.20.0rc2-cp311-cp311-macosx_14_0_arm64.whl
| Download URL | sisl-0.20.0rc2-cp311-cp311-macosx_14_0_arm64.whl |
|---|---|
| Size | 6.4 MB |
| Tags | CPython 3.11 macOS 14.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
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Security for sisl 0.20.0rc2
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