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Managing Research Data with AiiDA and FHI-aims

Welcome to this introductory tutorial on how to use AiiDA for managing FHI-aims calculations. AiiDA is the open-source "Automated interactive infrastructure and Database for computational science". It enables the creation of Python-based workflows, which can automatically be submitted to local and remote machines. AiiDA keeps track of the origin and destination of files and conveniently stores all information in a database.

External codes interact with AiiDA through a plugin system. In case of FHI-aims, a standalone plugin has not been developed yet. However, the program can communicate with AiiDA through ASE and the aiida-ase plugin.

All files related to the tutorial, including solutions, can be found here.

Created by Alexander L. M. Knoll 1

The Objective

This tutorial gives a concise overview on how to set up the aiida-ase plugin on an existing AiiDA installation and how to configure the plugin to work with FHI-aims. Furthermore, the relevant Python code to start basic types of calculations (single point calculation, geometry optimization) is introduced.

Beware: it is not the objective of this tutorial to give an introductory course on AiiDA or ASE. However, both software packages come with well organized documentation and a large number of examples which should be enough to get you started.

Prerequisites

Users of this tutorial should have:

  • a working installation of the AiiDA-core package,
  • an installed FHI-aims executable,
  • a basic understanding of AiiDA and the verdi command line interface.

Summary of the Tutorial

Preparation

  • How to obtain aiida-ase and how to install it on top of aiida-core.
  • How to configure aiida-ase for use with FHI-aims.

Outline

  1. Single Point Calculation for bulk silicon. Get to know the general workflow of AiiDA + FHI-aims.
  2. Geometry optimization for water. See how to configure some more calculation parameters.

Please begin with the "Preparation chapter". Happy computing!


  1. alexander.knoll@chemie.uni-goettingen.de, Georg-August-Universität Göttingen.