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This tutorial is devoted to using FHI-aims together with pymatgen and atomate2 to create and run Python workflows.

Pymatgen, an abbreviation from Python Materials Genomics, is a robust open-source Python-based tool for materials analysis. Its core features and resources can be found at Pymatgen webpage. atomate2 is a Python library for performing complex materials science workflows for automating first-principles calculations. Its documentation can be found at its webpage. Both these packages provide a state-of-the-art toolbox for high-throughput calculations of materials' properties and since recently have support for FHI-aims.

This tutorial will consist of several parts:

• Installation of Python packages;
• Configuration of atomate2 for local and remote execution;
• Running a simple calculation and getting results.