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SIESTA is a program for efficient electronic structure calculations
<div align="center">
![SIESTA logo](https://siesta-project.org/siesta/SIESTA-logo-233x125.png)
</div>
------------------------
<div align="center">
**S**panish **I**nitiative for **E**lectronic **S**imulations with **T**housands of **A**toms
</div>
[![Original paper](https://img.shields.io/endpoint?url=https%3A%2F%2Fapi.juleskreuer.eu%2Fcitation-badge.php%3Fshield%26doi%3D10.1088%2F0953-8984%2F14%2F11%2F302&label=Original%20paper)](https://doi.org/10.1088/0953-8984/14/11/302)
[![Latest paper](https://img.shields.io/endpoint?url=https%3A%2F%2Fapi.juleskreuer.eu%2Fcitation-badge.php%3Fshield%26doi%3D10.1063%2F5.0005077&label=Latest%20paper)](https://doi.org/10.1063/5.0005077)
[![Original TranSIESTA paper](https://img.shields.io/endpoint?url=https%3A%2F%2Fapi.juleskreuer.eu%2Fcitation-badge.php%3Fshield%26doi%3D10.1103%2FPhysRevB.65.165401&label=Original%20TranSIESTA%20paper)](https://doi.org/10.1103/PhysRevB.65.165401)
[![Latest TranSIESTA paper](https://img.shields.io/endpoint?url=https%3A%2F%2Fapi.juleskreuer.eu%2Fcitation-badge.php%3Fshield%26doi%3D10.1016%2Fj.cpc.2016.09.022&label=Latest%20TranSIESTA%20paper)](https://doi.org/10.1016/j.cpc.2016.09.022)
[![GitLab Release](https://img.shields.io/gitlab/v/release/siesta-project%2Fsiesta?logo=gitlab)](https://gitlab.com/siesta-project/siesta/-/releases)
[![GitLab last commit](https://badgen.net/gitlab/last-commit/siesta-project/siesta/)](https://gitlab.com/siesta-project/siesta/-/commits)
[![License](https://badgen.net/gitlab/license/siesta-project/siesta?label=License)](https://gitlab.com/siesta-project/siesta/-/blob/master/COPYING)
[![Install SIESTA using conda](https://img.shields.io/conda/v/conda-forge/siesta)](https://anaconda.org/conda-forge/siesta)
[![Conda Downloads](https://anaconda.org/conda-forge/siesta/badges/downloads.svg)](https://anaconda.org/conda-forge/siesta)
[![Join discussion on Discord](https://img.shields.io/discord/821394364336046111.svg?label=&logo=discord&logoColor=ffffff&color=green&labelColor=red)](https://discord.gg/AqjX6aTNXR)
[![Ask on matter modeling](https://img.shields.io/badge/Ask_on_Stack_Exchange-whitesmoke.svg?logo=stackexchange)](https://mattermodeling.stackexchange.com/questions/tagged/siesta)
**SIESTA** is a program for **efficient electronic structure calculations**
and ab initio molecular dynamics simulations of molecules and
solids in the framework of Density-Functional Theory (DFT).
solids in the framework of **Density-Functional Theory (DFT)**.
SIESTA's efficiency stems from the use of a basis set of
strictly-localized atomic orbitals. A very important feature of the
**strictly-localized atomic orbitals**. A very important feature of the
code is that its accuracy and cost can be tuned in a wide range, from
quick exploratory calculations to highly accurate simulations matching
the quality of other approaches, such as plane-wave methods.
The main web page for the project is at [siesta-project.org](https://siesta-project.org).
Online documentation, tutorials, and how-to's are being developed in [docs.siesta-project.org](https://docs.siesta-project.org).
Further information:
* Siesta development is multi-pronged, with stable, beta, and various
other branches with the latest features. A guide to the different
versions can be found
[in the project wiki](https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions).
* TranSiesta is now part of the executable, see the documentation for details.
* The LaTeX source for the manual is in Docs/siesta.tex. Assuming you have
a working Tex/LaTeX installation, you can type `make final` to generate a pdf file.
For bug reports, and other code suggestions, please follow the guidelines
in the file Docs/REPORTING_BUGS
This version of SIESTA is able to use pseudopotentials in PSML form, in particular those from
the [Pseudo-Dojo](https://www.pseudo-dojo.org) project.
Note that the libPSML and libGridXC libraries are now
mandatory. Please see the 'Compilation' section of the manual for
installation instructions and extra building advice.
quick exploratory calculations to highly accurate simulations **matching
the quality of other approaches, such as plane-wave methods**.
SIESTA's performance advantage enables the treatment of systems with **hundreds of
atoms in modest hardware**, scaling up to **tens of thousands**
and more when deployed **in supercomputers**.
- **Web page**: https://siesta-project.org.
- **Documentation**: https://docs.siesta-project.org/projects/siesta
- **Source code**: https://gitlab.com/siesta-project/siesta
- **Installation** : https://docs.siesta-project.org/projects/siesta/en/latest/how-to/index.html#building-siesta
- **Installation** : https://docs.siesta-project.org/projects/siesta/en/latest/installation/quick-install.html
- **Tutorials**: https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/index.html
- **PDF manuals**: https://siesta-project.org/SIESTA_MATERIAL/Docs/Manuals/manuals.html
- **Compatible pseudopotentials**: http://www.pseudo-dojo.org/
- **Dev and versions guide**: https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions
- **Issues/bugs**: https://gitlab.com/siesta-project/siesta/-/issues (see [guidelines](https://gitlab.com/siesta-project/siesta/-/blob/master/Docs/REPORTING_BUGS?ref_type=heads))
**TranSiesta** is now part of the SIESTA executable, see the documentation for details.