Docs: Reorganize getting started section

This commit is contained in:
Ole Schütt 2024-12-22 18:26:13 +01:00 committed by Ole Schütt
parent 6bedeaf8d3
commit 89661f4edb
8 changed files with 124 additions and 6 deletions

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@ -82,11 +82,12 @@ For a all typography options see the
- Acronym: `` {term}`ADMM` ``
- Publication: `[](#Wilhelm2018)`
- Web: `[Gromacs](https://www.gromacs.org)`
- Other page: `[](../properties/optical/tddft)`
- Input section: `[FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL)`
- Input keyword: `[STRESS_TENSOR](#CP2K_INPUT.FORCE_EVAL.STRESS_TENSOR)`
- Download: `[click here](https://github.com/cp2k/cp2k-examples/blob/master/qm_mm/Protein.pdb)`
- 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

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@ -16,6 +16,7 @@ author = "CP2K Developers"
extensions = [
"myst_parser",
"sphinx_rtd_theme",
"sphinx_reredirects",
"sphinx.ext.mathjax",
"sphinx.ext.intersphinx",
"sphinxcontrib.youtube",
@ -62,4 +63,9 @@ html_theme_options = {
"collapse_navigation": False,
}
redirects = {
"getting-started/CMake": "build-from-source.html",
"getting-started/spack": "build-with-spack.html",
}
# EOF

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@ -1,4 +1,4 @@
# CMake
# Build from Source
CP2K can be compiled with the [CMake] build system. [CMake] is used to detect CP2K dependencies and
configure the compilation process.

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@ -1,4 +1,4 @@
# Spack
# Build with Spack
CP2K can be built and installed with [Spack]. [Spack] is a package manager designed to support
multiple versions and configurations on a wide variety of platforms and environments, with focus on

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@ -0,0 +1,93 @@
# Install from Distribution
The easiest way to get started with CP2K is to install it from a distribution.
## Arch
```shell
$ pacman -S cp2k
```
See also [archlinux.org](https://aur.archlinux.org/packages/cp2k).
## Conda
```shell
$ conda install conda-forge::cp2k
```
See also [anaconda.org](https://anaconda.org/conda-forge/cp2k).
## Debian / Ubuntu
```shell
$ apt-get install cp2k
```
See also [debian.org](https://packages.debian.org/search?keywords=cp2k) and
[ubuntu.com](https://packages.ubuntu.com/search?keywords=cp2k).
## Docker
```shell
$ docker pull cp2k/cp2k
```
See also [hub.docker.com](https://hub.docker.com/r/cp2k/cp2k) and
[cp2k-containers](https://github.com/cp2k/cp2k-containers).
## Easybuild
```shell
$ eb --software-name=CP2K --toolchain=foss,2023a
```
See also [easybuild.io](https://docs.easybuild.io/version-specific/supported-software/c/CP2K/).
## Fedora
```shell
$ dnf install cp2k
```
See also [fedoraproject.org](https://src.fedoraproject.org/rpms/cp2k)
## FreeBSD
```shell
$ pkg install cp2k
```
See also [freshports.org](https://www.freshports.org/science/cp2k/).
## Homebrew
```shell
$ brew install cp2k
```
See also [brew.sh](https://formulae.brew.sh/formula/cp2k).
## NixOS
```shell
$ nix-shell -p cp2k
```
See also [nixos.org](https://search.nixos.org/packages?query=cp2k).
## Nvidia GPU Cloud
```shell
$ docker pull nvcr.io/hpc/cp2k:v2023.2
```
See also [ngc.nvidia.com](https://catalog.ngc.nvidia.com/orgs/hpc/containers/cp2k).
## Spack
```shell
$ spack install cp2k
```
See also [spack.io](https://packages.spack.io/package.html?name=cp2k) and [](./build-with-spack).

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@ -0,0 +1,15 @@
# Run first Calculation
Unfortunately no one has gotten around to writing this page yet :-(
In the meantime, the following links might be helpful:
- <https://www.cp2k.org/howto:static_calculation>
```{youtube} qMR-NAaUheg
---
url_parameters: ?start=2
align: center
privacy_mode:
---
```

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@ -16,8 +16,10 @@ caption: Getting Started
titlesonly:
maxdepth: 1
---
getting-started/CMake.md
getting-started/spack.md
getting-started/build-from-source
getting-started/build-with-spack
getting-started/distributions
getting-started/first-calculation
```
```{toctree}

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@ -3,3 +3,4 @@ myst-parser==3.0.1
sphinx-rtd-theme==2.0.0
sphinxcontrib-youtube==1.4.1
sphinxcontrib-mermaid==1.0.0
sphinx-reredirects==0.1.5