express: Extensible, High-level Workflows for Swifter ab initio Materials Modeling

Computing Systems
Written By Alexis Avedisian

Video

Team Information

Team Members

  • Qi Zhang, Graduate Student, Department of Applied Physics and Mathematics, Graduate School of Arts and Sciences, Columbia University

  • Faculty Advisor: Renata M. Wentzcovitch, Professor of Materials Science and Engineering in the Applied Physics and Applied Mathematics Department, Earth and Environmental Sciences, and Lamont-Doherty Earth Observatory at Columbia University

Abstract

We introduce an open-source Julia project, express, an extensible, lightweight, high-throughput, high-level workflow framework that aims to automate long and extensive 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.

Team Lead Contact

Qi Zhang: qz2280@columbia.edu

Alexis Avedisian
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