Contributing DFTB+ recipes

There are a number of more detailed examples for the use of DFTB+ in the recipes repository, which is generated on readthedocs. The recipes are written in the ReStructuredText language, and in most cases include downloadable input files for the examples.

Sphinx version 1.8 or above is required to locally generate the recipes. We find that using a virtual environment for python is convenient.

Repository structure

The main directories in the repository are

  • docs/ Contains sub-folders for examples (i.e. basics/)
  • docs/_archives/recipes/ Contains sub-folders for downloadable input files
    and scripts
  • docs/_figures/ Contains sub-folders for images in the recipes

Downloadable files

Constructions like

[Input: `recipes/basics/bandstruct/1_density/`]

are used to specify the path of files inside the _archives directory when HTML documents are generated. This is independent of the actual packaging of the files in docs/_archives/recipes/ into a downloadable file, so should be manually checked.