Welcome to Atomic Simulation Recipes’s documentation!

Recipes for Atomic Scale Materials Research.

Collection of python recipes for tasks perfomed in atomic scale materials research. These tasks include relaxation of structures, calculating ground states, calculating band structures, calculating dielectric functions and so on.

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.

Indices and tables