| Name | sisl JSON |
| Version |
0.14.3
JSON |
| download |
| home_page | |
| Summary | Manipulation and post-processing of DFT output and creating tight-binding models for NEGF transport |
| upload_time | 2023-11-07 14:27:57 |
| maintainer | sisl developers |
| docs_url | None |
| author | |
| requires_python | >=3.8 |
| license | MPL-2.0 |
| keywords |
tight-binding
dft
lcao
negf
physics
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
|
| coveralls test coverage |
|
# [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)
<!--- [](http://sisl.readthedocs.io/en/latest/) -->
[](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 Nick R. Papior 2023
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:
@misc{zerothi_sisl,
author = {Papior, Nick},
title = {sisl: v<fill-version>},
year = {2023},
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 ##
<a href="https://github.com/zerothi/sisl/graphs/contributors">
<img src="https://contrib.rocks/image?repo=zerothi/sisl" />
</a>
## License
sisl © 2023, Released under the Mozilla Public License v2.0.
<!---
Links to external and internal sites.
-->
[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/
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"description": "# [sisl](https://zerothi.github.io/sisl/index.html) #\n\n[](https://pypi.org/project/sisl)\n[](https://anaconda.org/conda-forge/sisl)\n[](https://www.mozilla.org/en-US/MPL/2.0/)\n[](https://github.com/psf/black)\n[](https://doi.org/10.5281/zenodo.597181)\n<!--- [](http://sisl.readthedocs.io/en/latest/) -->\n[](https://discord.gg/5XnFXFdkv2)\n[](https://github.com/zerothi/sisl/actions/workflows/test.yaml)\n[](https://codecov.io/gh/zerothi/sisl)\n[](https://pypi.org/project/sisl/)\n\nCopyright Nick R. Papior 2023\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 @misc{zerothi_sisl,\n author = {Papior, Nick},\n title = {sisl: v<fill-version>},\n year = {2023},\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<a href=\"https://github.com/zerothi/sisl/graphs/contributors\">\n <img src=\"https://contrib.rocks/image?repo=zerothi/sisl\" />\n</a>\n\n## License\nsisl \u00a9 2023, Released under the Mozilla Public License v2.0.\n\n\n<!---\nLinks to external and internal sites.\n-->\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<!---\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-->\n\n",
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