Atomate

Hanmei Tang and Iek-Heng Chu are co-authors on “Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows” just published in Computational Materials Science. This paper describes atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility, that is built on top of pymatgen, FireWorks, and custodian. The Materials Virtual Lab are proud contributors to this great open science initiative! Check out the atomate package here.