# sislPython **Repository Path**: stoneold/sisl-python ## Basic Information - **Project Name**: sislPython - **Description**: https://github.com/zerothi/sisl - **Primary Language**: Python - **License**: MPL-2.0 - **Default Branch**: main - **Homepage**: None - **GVP Project**: No ## Statistics - **Stars**: 0 - **Forks**: 0 - **Created**: 2025-01-13 - **Last Updated**: 2025-01-13 ## Categories & Tags **Categories**: Uncategorized **Tags**: None ## 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/