macOS
Homebrewverified · 100%
brew install cp2klocal Homebrew formula metadata
brew
Install cp2k with Homebrew, apt, dnf, Nix
Quantum chemistry and solid state physics software package. Version 2026.1 via Homebrew; verified 2026-06-27.
install
Additional install commands
Linux
Debian aptverified · 92%
sudo apt install cp2kDebian stable package indexes · cp2k · source: deb.debian.org
Fedora dnfverified · 92%
sudo dnf install cp2kFedora Rawhide package metadata · cp2k · source: dl.fedoraproject.org
Nixverified · 92%
nix profile install nixpkgs#cp2knixpkgs package indexes · pkgs/by-name/cp/cp2k/package.nix · source: api.github.com
overview
Package summary
Quantum chemistry and solid state physics software package
Project links
Commands and aliases
- 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
history
Project history and usage
CP2K is an open-source quantum chemistry and solid-state physics package for atomistic simulations of molecular, periodic, materials, crystal, liquid, and biological systems.
Project history
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.
Adoption history
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.
How it is used
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.
Why package nerds care
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.
Timeline
- 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.
Sources
security posture
Risk level: green
narrow executable package without higher-risk signals.
Risk classifier
green risk · low confidence · appliance
Why
- narrow executable package without higher-risk signals
Signals
- metadata:no-higher-risk-signals
Install behavior
- No Homebrew post-install hook is recorded in formula metadata.
- Homebrew bottle metadata is available for 6 platform targets.
- Installs with 9 runtime dependencies.
- Build metadata lists 3 build dependencies.
Recommended review
Before unattended agent use, check whether the tool reads plaintext credentials, writes remote state, publishes artifacts, or shells out to plugins.
executables
Installed executables
| Command | Kind | Exposure | Note |
|---|---|---|---|
cp2k.psmp | cli | global executable | |
dbm_miniapp.psmp | cli | global executable | |
dbt_tas_unittest.psmp | cli | global executable | |
dbt_unittest.psmp | cli | global executable | |
dumpdcd.psmp | cli | global executable | |
gemm_square_unittest.psmp | cli | global executable | |
graph.psmp | cli | global executable | |
grid_miniapp.psmp | cli | global executable | |
grid_unittest.psmp | cli | global executable | |
gx_ac_unittest.psmp | cli | global executable | |
libcp2k_unittest.psmp | cli | global executable | |
memory_utilities_unittest.psmp | cli | global executable | |
nequip_unittest.psmp | cli | global executable | |
parallel_rng_types_unittest.psmp | cli | global executable | |
xyz2dcd.psmp | cli | global executable |
freshness
Version and freshness
These signals separate page generation age, package-manager activity, and upstream release comparison. Version lag is warned only when an evidence URL and comparable versions are present.
page generated2026-07-08
manager version2026.1
manager updated2026-06-27
local dataok
upstreamnot checked
latest detectednot detected
- infoNo cached GitHub release or tag data was available.https://github.com/cp2k/cp2knone confidence
install metadata
Package metadata
| Package key | brew:cp2k |
|---|---|
| Version | 2026.1 |
| Package manager | Homebrew |
| Package manager page | https://formulae.brew.sh/formula/cp2k |
| Homepage | https://www.cp2k.org/ |
| Repository | https://github.com/cp2k/cp2k |
| Upstream docs | https://manual.cp2k.org/ |
| License | GPL-2.0-or-later |
| Source archive | https://github.com/cp2k/cp2k/releases/download/v2026.1/cp2k-2026.1.tar.bz2 |
| Last updated | 2026-06-27T22:40:14Z |
| Pulse | updated |
| Dependencies | dbcsr, fftw, gcc, libint, libomp, libxc, open-mpi, openblas, scalapack |
| Build dependencies | cmake, fypp, pkgconf |
| Bottle | available (on arm64_linux, arm64_sequoia, arm64_sonoma, arm64_tahoe, sonoma, x86_64_linux) |
| Homebrew post-install | not defined |
| Service | none declared |
registry facts
Source database details
| Source Database | Homebrew formula API |
|---|---|
| Tap | homebrew/core |
| Full Name | cp2k |
| Version Scheme | 0 |
| Revision | 2 |
| Bottle Stable Root URL | https://ghcr.io/v2/homebrew/core |
| Deprecated | no |
| Disabled | no |
| Keg Only | no |
| URL Keys |
|
source database matches
Other package-manager records
Matches are pulled from external package-manager indexes and kept separate from local Automic Vault package links.
Debian apt95%
cp2k 2025.1-1.1
Ab Initio Molecular Dynamics
sudo apt install cp2k- Section: science
- Architecture: amd64
- 16 dependencies
- normalized package name match
- Matched by: Cp2k
Debian apt95%
cp2k-data 2025.1-1.1
Ab Initio Molecular Dynamics (data files)
sudo apt install cp2k-data- Section: science
- Architecture: all
- Source Package: cp2k
- normalized package name match
- Matched by: Cp2k
Nix95%
cp2k
nix profile install nixpkgs#cp2k- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k 2025.1-5.fc44
Ab Initio Molecular Dynamics
sudo dnf install cp2k- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: x86_64
- Source Package: cp2k
- 18 dependencies
- 2 provides
- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k-common 2025.1-5.fc44
Molecular simulations software - common files
sudo dnf install cp2k-common- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: noarch
- Source Package: cp2k
- 1 provides
- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k-devel 2025.1-5.fc44
Development files for cp2k
sudo dnf install cp2k-devel- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: x86_64
- Source Package: cp2k
- 3 dependencies
- 3 provides
- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k-mpich 2025.1-5.fc44
Molecular simulations software - mpich version
sudo dnf install cp2k-mpich- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: x86_64
- Source Package: cp2k
- 21 dependencies
- 2 provides
- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k-mpich-devel 2025.1-5.fc44
Development files for cp2k
sudo dnf install cp2k-mpich-devel- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: x86_64
- Source Package: cp2k
- 1 dependencies
- 1 provides
- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k-openmpi 2025.1-5.fc44
Molecular simulations software - openmpi version
sudo dnf install cp2k-openmpi- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: x86_64
- Source Package: cp2k
- 23 dependencies
- 2 provides
- normalized package name match
- Matched by: Cp2k
dnf95%
cp2k-openmpi-devel 2025.1-5.fc44
Development files for cp2k
sudo dnf install cp2k-openmpi-devel- License: GPL-2.0-or-later
- Category: Unspecified
- Architecture: x86_64
- Source Package: cp2k
- 1 dependencies
- 1 provides
- normalized package name match
- Matched by: Cp2k
source trail
Generated from repository data
This page is generated by av-web from the private package SQLite artifact built by scripts/generate-pkg-sqlite.py.
Combined YAML source
View the package source record on GitHub.
Used sources
- 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