Atomate2 Materials Science Workflows

Atomate2 is a Python library providing a comprehensive collection of materials science workflows built on top of the AiiDA infrastructure. It allows researchers to automate complex computational materials design tasks, from structural relaxations and property calculations using various density functional theory (DFT) codes (like VASP, Quantum ESPRESSO, FLEUR) to advanced analyses. It is a complete rewrite of the original atomate library, moving from FireWorks to AiiDA for workflow management. The current version is 0.1.1 and it follows a release cadence tied to feature development and bug fixes.