CP2K Documentation

These are the source of the CP2K manual. They are published daily by this script.

To build a local version of the manual perform the following steps:

1. Create and activate a virtual Python environment:

   python3 -m venv ../docs_venv
   source ../docs_venv/bin/activate
   

2. Install the required Python packages:

   pip3 install -r ./requirements.txt
   

3. (optional) Build a CP2K binary and use it to generate the cp2k_input.xml file:

   ../exe/local/cp2k.psmp --xml
   

4. (optional) Generate Markdown pages from the cp2k_input.xml file:

   ./generate_input_reference.py ./cp2k_input.xml
   

5. Run Sphinx:

   make html
   

6. Browse the HTML output in the _build/html directory.

Tip

While the first invocation of Sphinx can be quite slow, subsequent builds are significantly faster thanks to its doctree cache. Nevertheless, a build with the full input reference can take several minutes and requires a lot of memory. So for development it's advisable to build without the input reference. To check cross-references one can generate the input reference and then remove all pages except the relevant ones.