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Docs: Reorganize getting started section
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8 changed files with 124 additions and 6 deletions
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@ -82,11 +82,12 @@ For a all typography options see the
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- Acronym: `` {term}`ADMM` ``
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- Publication: `[](#Wilhelm2018)`
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- Web: `[Gromacs](https://www.gromacs.org)`
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- Other page: `[](../properties/optical/tddft)`
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- Input section: `[FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL)`
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- Input keyword: `[STRESS_TENSOR](#CP2K_INPUT.FORCE_EVAL.STRESS_TENSOR)`
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- Download: `[click here](https://github.com/cp2k/cp2k-examples/blob/master/qm_mm/Protein.pdb)`
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- External URL: `<https://www.gromacs.org>`
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- External URL with label:
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`[click here](https://github.com/cp2k/cp2k-examples/blob/master/qm_mm/Protein.pdb)`
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## Lists
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@ -16,6 +16,7 @@ author = "CP2K Developers"
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extensions = [
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"myst_parser",
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"sphinx_rtd_theme",
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"sphinx_reredirects",
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"sphinx.ext.mathjax",
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"sphinx.ext.intersphinx",
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"sphinxcontrib.youtube",
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@ -62,4 +63,9 @@ html_theme_options = {
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"collapse_navigation": False,
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}
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redirects = {
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"getting-started/CMake": "build-from-source.html",
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"getting-started/spack": "build-with-spack.html",
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}
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# EOF
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@ -1,4 +1,4 @@
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# CMake
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# Build from Source
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CP2K can be compiled with the [CMake] build system. [CMake] is used to detect CP2K dependencies and
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configure the compilation process.
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@ -1,4 +1,4 @@
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# Spack
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# Build with Spack
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CP2K can be built and installed with [Spack]. [Spack] is a package manager designed to support
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multiple versions and configurations on a wide variety of platforms and environments, with focus on
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93
docs/getting-started/distributions.md
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93
docs/getting-started/distributions.md
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@ -0,0 +1,93 @@
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# Install from Distribution
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The easiest way to get started with CP2K is to install it from a distribution.
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## Arch
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```shell
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$ pacman -S cp2k
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```
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See also [archlinux.org](https://aur.archlinux.org/packages/cp2k).
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## Conda
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```shell
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$ conda install conda-forge::cp2k
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```
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See also [anaconda.org](https://anaconda.org/conda-forge/cp2k).
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## Debian / Ubuntu
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```shell
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$ apt-get install cp2k
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```
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See also [debian.org](https://packages.debian.org/search?keywords=cp2k) and
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[ubuntu.com](https://packages.ubuntu.com/search?keywords=cp2k).
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## Docker
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```shell
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$ docker pull cp2k/cp2k
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```
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See also [hub.docker.com](https://hub.docker.com/r/cp2k/cp2k) and
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[cp2k-containers](https://github.com/cp2k/cp2k-containers).
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## Easybuild
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```shell
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$ eb --software-name=CP2K --toolchain=foss,2023a
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```
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See also [easybuild.io](https://docs.easybuild.io/version-specific/supported-software/c/CP2K/).
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## Fedora
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```shell
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$ dnf install cp2k
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```
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See also [fedoraproject.org](https://src.fedoraproject.org/rpms/cp2k)
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## FreeBSD
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```shell
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$ pkg install cp2k
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```
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See also [freshports.org](https://www.freshports.org/science/cp2k/).
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## Homebrew
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```shell
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$ brew install cp2k
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```
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See also [brew.sh](https://formulae.brew.sh/formula/cp2k).
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## NixOS
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```shell
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$ nix-shell -p cp2k
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```
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See also [nixos.org](https://search.nixos.org/packages?query=cp2k).
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## Nvidia GPU Cloud
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```shell
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$ docker pull nvcr.io/hpc/cp2k:v2023.2
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```
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See also [ngc.nvidia.com](https://catalog.ngc.nvidia.com/orgs/hpc/containers/cp2k).
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## Spack
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```shell
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$ spack install cp2k
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```
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See also [spack.io](https://packages.spack.io/package.html?name=cp2k) and [](./build-with-spack).
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15
docs/getting-started/first-calculation.md
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15
docs/getting-started/first-calculation.md
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@ -0,0 +1,15 @@
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# Run first Calculation
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Unfortunately no one has gotten around to writing this page yet :-(
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In the meantime, the following links might be helpful:
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- <https://www.cp2k.org/howto:static_calculation>
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```{youtube} qMR-NAaUheg
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---
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url_parameters: ?start=2
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align: center
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privacy_mode:
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---
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```
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@ -16,8 +16,10 @@ caption: Getting Started
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titlesonly:
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maxdepth: 1
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---
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getting-started/CMake.md
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getting-started/spack.md
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getting-started/build-from-source
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getting-started/build-with-spack
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getting-started/distributions
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getting-started/first-calculation
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```
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```{toctree}
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@ -3,3 +3,4 @@ myst-parser==3.0.1
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sphinx-rtd-theme==2.0.0
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sphinxcontrib-youtube==1.4.1
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sphinxcontrib-mermaid==1.0.0
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sphinx-reredirects==0.1.5
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