In this work, we introduce an open-source Julia project, express, 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. Users can also track the status of workflows in real-time, and rerun failed jobs thanks to the data lineage feature express provides. Two working examples, i.e., all workflows applied to lime and akimotoite, are also presented in the code and this paper.
Cite
@article{arxiv.2109.11724,
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},
journal= {arXiv preprint arXiv:2109.11724},
year = {2021}
}