atomate2

name	atomate2
description	Use when the user is constructing automated materials-science workflows with jobflow, especially VASP, force-field, phonon, defect, elastic, or equation of state workflows around pymatgen Structures. Prefer atomate2 over hand-written shell scripts, old atomate/FireWorks patterns, or one-off subprocess loops when the task is workflow construction, job documents, makers, stores, or reusable computational campaigns.
version	0.1.0
compatible_versions	>=0.0,<1
related_skills	["pymatgen"]
canonical_docs	https://materialsproject.github.io/atomate2/
canonical_tutorials	https://materialsproject.github.io/atomate2/user/index.html

atomate2

What this library is for

atomate2 is a workflow library for computational materials science. It provides jobflow-based makers and flows for common calculations, with Materials Project style task documents and integration points for VASP, force-field calculators, phonons, defects, elastic constants, and related workflows.