Installation

Weitere Installationsbefehle

macOS

Homebrewverifiziert · 100%

brew install cp2k

local Homebrew formula metadata

Linux

Debian aptverifiziert · 92%

sudo apt install cp2k

Debian stable package indexes · cp2k · Quelle: deb.debian.org

Fedora dnfverifiziert · 92%

sudo dnf install cp2k

Fedora Rawhide package metadata · cp2k · Quelle: dl.fedoraproject.org

Nixverifiziert · 92%

nix profile install nixpkgs#cp2k

nixpkgs package indexes · pkgs/by-name/cp/cp2k/package.nix · Quelle: api.github.com

Überblick

Paketzusammenfassung

Quantum chemistry and solid state physics software package

Projektlinks

Befehle und Aliase

cp2k.psmp
dbm_miniapp.psmp
dbt_tas_unittest.psmp
dbt_unittest.psmp
dumpdcd.psmp
gemm_square_unittest.psmp
graph.psmp
grid_miniapp.psmp
grid_unittest.psmp
gx_ac_unittest.psmp
libcp2k_unittest.psmp
memory_utilities_unittest.psmp
nequip_unittest.psmp
parallel_rng_types_unittest.psmp
xyz2dcd.psmp

Verlauf

Projektgeschichte und Nutzung

CP2K is an open-source quantum chemistry and solid-state physics package for atomistic simulations of molecular, periodic, materials, crystal, liquid, and biological systems.

Projektgeschichte

The official CP2K site describes the program as a Fortran 2008 code supporting DFT, DFTB, MP2, RPA, semi-empirical methods, classical force fields, molecular dynamics, Monte Carlo, metadynamics, vibrational analysis, and related simulation workflows. It is GPL-licensed and developed openly on GitHub.

The official version history shows a long release line, with entries at least back to version 2.0 and continuing through date-based releases such as 2026.1. The project also documents trunk development in Git, indicating an active development branch alongside released versions.

Adoptionsgeschichte

CP2K's official download page explicitly lists both source releases and distribution channels, including Debian, Fedora, Ubuntu, Arch, Homebrew, Docker, NVIDIA NGC, EasyBuild, Spack, conda-forge, Nix, and FreeBSD. That breadth reflects its role as an HPC/scientific package that downstream package systems carry for reproducible simulation environments.

The version history records packaging-relevant platform work such as migration from SVN to Git in version 7.1, macOS build fixes in 9.1, ARM64 support in 8.2, container support in 2023.2, and GPU/offload work across multiple releases.

Wie es verwendet wird

Users run CP2K for computational chemistry and materials-science simulations, usually through input files and HPC-style execution rather than as an interactive desktop tool. The official site emphasizes both the manual and scientific references because results depend on the selected methods and modules.

Warum Paket-Nerds sich dafür interessieren

CP2K is package-manager-significant because it combines a large Fortran scientific codebase, MPI/OpenMP/GPU build variants, bundled and external numerical libraries, test/regression expectations, and heavy downstream demand from HPC environments. Its official distribution list spans both general-purpose OS repositories and specialist scientific package managers.

Zeitleiste

2.0: Earliest release listed on the official version-history page.
2019: Version 7.1 notes that development moved from SVN to Git.
2021: Version 8.2 added ARM64 support.
2023: Version 2023.2 added Apptainer/Singularity container support.
2026: Version 2026.1 was released on January 6, 2026.

Related projects

The official site names DBCSR as CP2K's sparse matrix library and documents its standalone availability. The version history also references integrations and adjacent scientific tools such as SIRIUS, COSMA, ELPA, libxc, Docker, Spack, and conda-forge.

Quellen

Sicherheitslage

Risikostufe: grün

narrow executable package without higher-risk signals.

Risikoklassifikator

grün Risiko · niedrig Konfidenz · appliance

Warum

narrow executable package without higher-risk signals

Signale

metadata:no-higher-risk-signals

Installationsverhalten

In den Formelmetadaten ist kein Homebrew-Post-install-Hook erfasst.
Homebrew-Bottle-Metadaten sind für 6 Plattformziele verfügbar.
Installiert mit 9 Laufzeitabhängigkeiten.
Build-Metadaten listen 3 Build-Abhängigkeiten.

Empfohlene Prüfung

Prüfe vor unbeaufsichtigter Agent-Nutzung, ob das Tool Klartext-Credentials liest, Remote-Zustand schreibt, Artefakte veröffentlicht oder Plugins ausführt.

Executables

Installierte Executables

Befehl	Art	Sichtbarkeit
`cp2k.psmp`	cli	globales Executable
`dbm_miniapp.psmp`	cli	globales Executable
`dbt_tas_unittest.psmp`	cli	globales Executable
`dbt_unittest.psmp`	cli	globales Executable
`dumpdcd.psmp`	cli	globales Executable
`gemm_square_unittest.psmp`	cli	globales Executable
`graph.psmp`	cli	globales Executable
`grid_miniapp.psmp`	cli	globales Executable
`grid_unittest.psmp`	cli	globales Executable
`gx_ac_unittest.psmp`	cli	globales Executable
`libcp2k_unittest.psmp`	cli	globales Executable
`memory_utilities_unittest.psmp`	cli	globales Executable
`nequip_unittest.psmp`	cli	globales Executable
`parallel_rng_types_unittest.psmp`	cli	globales Executable
`xyz2dcd.psmp`	cli	globales Executable

Aktualität

Version und Aktualität

Diese Signale trennen das Alter der Seitengenerierung, Aktivität des Paketmanagers und Upstream-Release-Vergleich. Versionsrückstand wird nur gemeldet, wenn eine Evidenz-URL und vergleichbare Versionen vorhanden sind.

Seite generiert2026-07-25

Manager-Version2026.2

Manager aktualisiert2026-07-16

lokale DatenOK

Upstreamnot checked

neueste erkannte Versionnicht erkannt

https://github.com/cp2k/cp2k

InfoNo cached GitHub release or tag data was available.https://github.com/cp2k/cp2knone Konfidenz

Installationsmetadaten

Paketmetadaten

Paketschlüssel	brew:cp2k
Version	2026.2
Paketmanager	Homebrew
Paketmanager-Seite	https://formulae.brew.sh/formula/cp2k
Homepage	https://www.cp2k.org/
Repository	https://github.com/cp2k/cp2k
Upstream-Dokumentation	https://manual.cp2k.org/
Lizenz	GPL-2.0-or-later
Quellarchiv	https://github.com/cp2k/cp2k/releases/download/v2026.2/cp2k-2026.2.tar.bz2
Zuletzt aktualisiert	2026-07-16T10:34:28Z
Pulse	updated
Abhängigkeiten	dbcsr, fftw, gcc, libint, libomp, libxc, open-mpi, openblas, scalapack
Build-Abhängigkeiten	cmake, fypp, pkgconf
Bottle	verfügbar (auf arm64_linux, arm64_sequoia, arm64_sonoma, arm64_tahoe, sonoma, x86_64_linux)
Homebrew post-install	nicht definiert
Dienst	keiner deklariert

Registry-Fakten

Details aus der Quelldatenbank

Source Database	Homebrew formula API
Tap	homebrew/core
Full Name	cp2k
Version Scheme	0
Revision	0
Bottle Stable Root URL	https://ghcr.io/v2/homebrew/core
Deprecated	no
Disabled	no
Keg Only	no
URL Keys	stable

Source-Datenbank-Treffer

Andere Paketmanager-Einträge

Treffer stammen aus externen Paketmanager-Indizes und bleiben von lokalen Automic-Vault-Paketlinks getrennt.

Debian apt95%

cp2k 2025.1-1.1

Ab Initio Molecular Dynamics

http://www.cp2k.org

sudo apt install cp2k

Section: science
Architecture: amd64
16 Abhängigkeiten
normalized package name match
Abgeglichen nach: Cp2k

Debian stable package indexes · deb.debian.org · Debian stable package indexes: cp2k from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz

Debian apt95%

cp2k-data 2025.1-1.1

Ab Initio Molecular Dynamics (data files)

http://www.cp2k.org

sudo apt install cp2k-data

Section: science
Architecture: all
Source Package: cp2k
normalized package name match
Abgeglichen nach: Cp2k

Debian stable package indexes · deb.debian.org · Debian stable package indexes: cp2k-data from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz

Nix95%

cp2k

nix profile install nixpkgs#cp2k

normalized package name match
Abgeglichen nach: Cp2k

nixpkgs package indexes · api.github.com · nixpkgs package indexes: pkgs/by-name/cp/cp2k/package.nix from https://api.github.com/repos/NixOS/nixpkgs/git/trees/master?recursive=1

dnf95%

cp2k 2025.1-5.fc44

Ab Initio Molecular Dynamics

https://www.cp2k.org/

sudo dnf install cp2k

License: GPL-2.0-or-later
Category: Unspecified
Architecture: x86_64
Source Package: cp2k
18 Abhängigkeiten
2 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

dnf95%

cp2k-common 2025.1-5.fc44

Molecular simulations software - common files

https://www.cp2k.org/

sudo dnf install cp2k-common

License: GPL-2.0-or-later
Category: Unspecified
Architecture: noarch
Source Package: cp2k
1 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k-common from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

dnf95%

cp2k-devel 2025.1-5.fc44

Development files for cp2k

https://www.cp2k.org/

sudo dnf install cp2k-devel

License: GPL-2.0-or-later
Category: Unspecified
Architecture: x86_64
Source Package: cp2k
3 Abhängigkeiten
3 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k-devel from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

dnf95%

cp2k-mpich 2025.1-5.fc44

Molecular simulations software - mpich version

https://www.cp2k.org/

sudo dnf install cp2k-mpich

License: GPL-2.0-or-later
Category: Unspecified
Architecture: x86_64
Source Package: cp2k
21 Abhängigkeiten
2 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k-mpich from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

dnf95%

cp2k-mpich-devel 2025.1-5.fc44

Development files for cp2k

https://www.cp2k.org/

sudo dnf install cp2k-mpich-devel

License: GPL-2.0-or-later
Category: Unspecified
Architecture: x86_64
Source Package: cp2k
1 Abhängigkeiten
1 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k-mpich-devel from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

dnf95%

cp2k-openmpi 2025.1-5.fc44

Molecular simulations software - openmpi version

https://www.cp2k.org/

sudo dnf install cp2k-openmpi

License: GPL-2.0-or-later
Category: Unspecified
Architecture: x86_64
Source Package: cp2k
23 Abhängigkeiten
2 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k-openmpi from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

dnf95%

cp2k-openmpi-devel 2025.1-5.fc44

Development files for cp2k

https://www.cp2k.org/

sudo dnf install cp2k-openmpi-devel

License: GPL-2.0-or-later
Category: Unspecified
Architecture: x86_64
Source Package: cp2k
1 Abhängigkeiten
1 stellt bereit
normalized package name match
Abgeglichen nach: Cp2k

Fedora Rawhide package metadata · dl.fedoraproject.org · Fedora Rawhide package metadata: cp2k-openmpi-devel from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst

Paketgraph

Links stammen aus dem lokalen Paketbeziehungsgraph, Ergänzungen, Abhängigkeitskanten, Ecosystem-Matches und Paket-Hub-Mitgliedschaft.

Quellspur

Aus Repository-Daten generiert

Diese Seite wird von av-web aus dem privaten Paket-SQLite-Artefakt bereitgestellt, das scripts/generate-pkg-sqlite.py erstellt.

Combined YAML source

View the package source record on GitHub.

combined/cp2k.yml

Verwendete Quellen

Geiger risk classifier
Nucleus package database
av.db category and tag curation
cross-ecosystem install command graph
curated package history
external package-manager database matches
package relationship graph
package version freshness
package-page enrichment

cp2k mit Homebrew, apt, dnf, Nix installieren

Weitere Installationsbefehle

macOS

Linux

Paketzusammenfassung

Projektlinks

Befehle und Aliase

Projektgeschichte und Nutzung

Projektgeschichte

Adoptionsgeschichte

Wie es verwendet wird

Warum Paket-Nerds sich dafür interessieren

Zeitleiste

Related projects

Quellen

Risikostufe: grün

Risikoklassifikator

Warum

Signale

Installationsverhalten

Empfohlene Prüfung

Installierte Executables

Version und Aktualität

Paketmetadaten

Details aus der Quelldatenbank

Andere Paketmanager-Einträge

Interne Paketlinks

Themen-Hubs

Verwandte Tools

Gleicher Workflow

Agent-Sicherheitsleitfäden

Aus Repository-Daten generiert

Combined YAML source

Verwendete Quellen