Atomate is a high-level interface that makes it easy to generate, execute, and analyze computational materials science workflows. It contains a library of simulation procedures for different packages like VASP. Each procedure translates instructions into workflows of jobs and tasks. Atomate encodes expertise to run simulations and allows customizing workflows. It integrates with FireWorks to execute workflows on supercomputers and store results in databases for further analysis. The goal is to automate simulations and scale to millions of calculations.