Welcome to Atomic Simulation Recipes’s documentation!

Recipes for Atomic Scale Materials Research.

Welcome to ASR’s documentation. The goal of ASR is to assist computational atomic scale materials research and accelerate productivity. ASR seeks to achieve this by implementing a light-weight Python framework of tools and common tasks that can be tailored to users needs.

First time here: Getting started

Overview of documentation

The documentation is divided into four categories:

  • Tutorials: Lessons that take the reader by the hand though a series of steps to complete a project.

  • How-to guides: Concrete solutions to common tasks.

  • Explanations: Explanations that clarify and illuminate a particular topic.

  • API reference: Technical documentation of the code.

See also Daniele Procida’s PyCon 2017 talk “How documentation works…” for a detailed explanation of this division.

Check out the related article at

Atomic Simulation Recipes – A Python framework and library for automated workflows

M. Gjerding, T. Skovhus, A. Rasmussen, F. Bertoldo, A. H. Larsen, J. J. Mortensen, K. S. Thygesen

Computational materials science, 199, 110731 (2021)

Indices and tables