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Stepan Marek 2e877d3805
RTBSE : Documentation update 
Expanded on some concepts in the documentation and added snippets of example output.
Also harmonized the contents with the review paper which is in preparation.
2024-10-11 10:59:44 +02:00
..
_static Docs: Remove XSLT-based manual 2023-08-02 17:18:01 +02:00
getting-started Tests: Adopt do_regtest.py for CMake builds 2024-08-21 22:42:27 +02:00
methods RTBSE : Documentation update 2024-10-11 10:59:44 +02:00
conf.py Manual: Add support for youtube videos 2024-04-09 23:50:49 +02:00
fix_github_links.py Docs: Add Github links 2023-09-11 14:11:03 +02:00
generate_input_reference.py Input: Add deprecation notices for sections 2024-08-01 23:34:08 +02:00
index.md Increase development version after 2024.3 release 2024-09-09 15:56:33 +02:00
Makefile Docs: Add Github links 2023-09-11 14:11:03 +02:00
README.md Docs: Move bibliography formatting logic to Python 2024-07-13 17:00:27 +02:00
requirements.txt Docs: Use built-in xml-parser instead of lxml library 2024-07-01 20:53:43 +02:00
versions.md Increase development version after 2024.3 release 2024-09-09 15:56:33 +02:00

README.md

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.