Express: an extensible, lightweight, high-throughput, high-level workflow framework that aims to automate ab initio calculations

Please view the arXiv prepint here and cite this package as:

@misc{zhang2021textttexpress,
      title={$\texttt{express}$: extensible, high-level workflows for swifter $\textit{ab initio}$ materials modeling},
      author={Qi Zhang and Chaoxuan Gu and Jingyi Zhuang and Renata M. Wentzcovitch},
      year={2021},
      eprint={2109.11724},
      archivePrefix={arXiv},
      primaryClass={physics.comp-ph}
}

Express is an extensible, high-throughput, high-level workflow framework that aims to automate ab initio calculations for the materials science community. Express is shipped with well-tested workflow templates, including structure optimization, equation of state (EOS) fitting, phonon spectrum (lattice dynamics) calculation, and thermodynamic property calculation in the framework of the quasi-harmonic approximation (QHA). It is designed to be highly modularized so that its components can be reused across various occasions, and customized workflows can be built on top of that.

Please go to our website for the most updated version of code and documentation.