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express: extensible, high-level workflows for swifter ab initio materials modeling

Qi Zhang, Chaoxuan Gu, Jingyi Zhuang, Renata M. WentzcovitchPublished Sep 24, 2021
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Abstract

Domain fit: Niche / domain-specific · No strong AI-core implementation/artifact signals were detected from current providers.

In this work, we introduce an open-source $\texttt{Julia}$ project, $\texttt{express}$, an extensible, high-throughput, high-level workflow framework that aims to automate $\textit{ab initio}$ calculations for the materials science community. $\texttt{Express}$ 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 $\texttt{express}$ provides. Two working examples, i.e., all workflows applied to lime and akimotoite, are also presented in the code and this paper.

Results and benchmarks

Freshness tier: cold
In this work, we introduce an open-source $\texttt{Julia}$ project, $\texttt{express}$, an extensible, high-throughput, high-level workflow framework that aims to automate $\textit{ab initio}$ calculations for the materials science community.

Implementation

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Research context

0

Citations

18

References

Tasks

Workflow, Extensibility, Ab initio, Computer science, Materials science, Database, Physical Sciences

Methods

None detected

Domains

Chemistry, Materials Chemistry

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Workflow Extensibility Ab initio Computer science Materials science Database