atomate2 documentation

Date: Jun 13, 2025

Useful links: Source Repository | Issues & Ideas | Q&A Support

Atomate2 is an open-source library providing computational workflows for automating first-principles calculations.

User Guide 🚀

The user guide provides in-depth information and tutorials for using atomate2.

Introduction

Support forum ✨

You’ve read the user guide but still need help? Ask questions on the atomate2 support forum.

https://matsci.org/c/atomate

API reference 📖

The reference guide contains a detailed description of the atomate2 API. It assumes that you have an understanding of the key concepts.

API reference

Developer guide 👩‍💻

Do you want to develop your own workflows or improve existing functionalities? Check out the developer guide.

Developer Installation