Welcome to sqsgenerator’s documentation!

Highlights

  • 🚀 Blazingly fast short-range-order calculations (C++ core)

  • ➰ Monte-Carlo and systematic approach to compute optimal atomic configuration

  • 🧵multithreaded by default (optional MPI support) also in the browser 🌐

  • 🔀 optimize multiple sublattices simultaneously in a single run

  • 🔌 easy integration with other frameworks (ase, pymatgen and pyiron)

Get started

  • 🌐 directly in your browser (multithreaded WebAssembly, no installation required)

  • 🐍 install the Python package

    • via pip: pip install sqsgenerator

    • via conda: conda install -c conda-forge sqsgenerator

  • 💻 build an MPI enabled native app for HPC environments

WebApp Demo

See here a live demo of the WebApp:

Citation

🎓 Cite us

If you use sqsgenerator in your research, please cite our research article:

@article{sqsgen,
  doi = {10.1016/j.cpc.2023.108664},
  url = {https://doi.org/10.1016/j.cpc.2023.108664},
  year = {2023},
  month = jan,
  publisher = {Elsevier {BV}},
  pages = {108664},
  author = {Dominik Gehringer and Martin Fri{\'{a}}k and David Holec},
  title = {Models of configurationally-complex alloys made simple},
  journal = {Computer Physics Communications}
}

Who is using sqsgenerator?

RWTH Aachen

Materials Chemistry

https://www.mch.rwth-aachen.de
Linköping University

Thin Film Physics

https://liu.se/en/organisation/liu/ifm/tunnf
TU Vienna

Institute of Materials Science and Technology

https://wwwt.tuwien.ac.at/
TU Vienna

Institute of Microelectronics

https://www.iue.tuwien.ac.at/home
Czech Academy of Sciences

Institute of Physics of Materials

https://www.ipm.cz/
Technical University Brno

Institute of Materials Science and Engineering

https://www.fme.vutbr.cz/
Montanuniversität Leoben

Computational Materials Science

https://cms.unileoben.ac.at/
Max Planck Institute for Sustainable Materials

CM Department

https://mpie.de/
ams OSRAM AG
https://ams-osram.com

Table of contents

API Reference