cp2k/docs

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.

---

Syntax Cheat Sheet

The CP2K manual uses Sphinx with the MyST parser for Markdown support. The following gives a quick overview of the syntax:

Headings

# A first-level heading

## A second-level heading

### A third-level heading

Basic Text Formatting

**bold text**

_italic text_

~~strikethrough text~~

`inline code`

For a all typography options see the MyST documentation.

Links

• Acronym: {term}`ADMM`
• Publication: [](#Wilhelm2018)
• Other page: [](../properties/optical/tddft)
• Input section: [FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL)
• Input keyword: [STRESS_TENSOR](#CP2K_INPUT.FORCE_EVAL.STRESS_TENSOR)
• External URL: <https://www.gromacs.org>
• External URL with label: [click here](https://github.com/cp2k/cp2k-examples/blob/master/qm_mm/Protein.pdb)

Lists

1. First enumerated item
1. Second enumerated item


- A bullet point
- Another bullet point

Tables

| foo | bar |
| --- | --- |
| baz | bim |

For a all table options see the MyST documentation.

Math

Inline math: $A_{ia,jb}$.

Math block:
$$ \begin{align}
    A_{ia,jb} &= (\varepsilon_a^{GW}-\varepsilon_i^{GW})\delta_{ij}\delta_{ab}
    B_{ia,jb} &= 2 v_{ia,bj} - W_{ib,aj} \quad .
\end{align} $$

See also the MyST and MathJax documentation.

Notes and Warnings

```{note}
A note box.
```

```{warning}
A warning box.
```

For all available admonitions see the MyST documentation.

Code Blocks

```python
for i in range(10):
  print("Hello World")
```

Diagrams

```mermaid
block-beta
a b
a --> b
```

For details see the Mermaid documentation and also check out their great live editor.

Videos

```{youtube} teHVWKwBOTU
---
url_parameters: ?start=1500
align: center
privacy_mode:
---
```

The above example links to https://www.youtube.com/watch?v=teHVWKwBOTU at the 1500 seconds time mark.