# 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 ```sh sudo av install brew:cp2k ``` Additional install commands: ### macOS - Homebrew (100%): ```sh brew install cp2k ``` Evidence: local Homebrew formula metadata ### Linux - Debian apt (92%): ```sh sudo apt install cp2k ``` Evidence: Debian stable package indexes: cp2k from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz - dnf (92%): ```sh sudo dnf install cp2k ``` Evidence: Fedora Rawhide package metadata: cp2k from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst - Nix (92%): ```sh nix profile install nixpkgs#cp2k ``` Evidence: nixpkgs package indexes: pkgs/by-name/cp/cp2k/package.nix from https://api.github.com/repos/NixOS/nixpkgs/git/trees/master?recursive=1 ## Package facts - **Package key:** brew:cp2k - **Package manager:** Homebrew - **Package manager page:** - **Version:** 2026.1 - **Source summary:** Quantum chemistry and solid state physics software package - **Homepage:** - **Repository:** - **Upstream docs:** - **License:** GPL-2.0-or-later - **Source archive:** - **Last updated:** 2026-06-27T22:40:14Z - **Generated:** 2026-07-08T07:18:31+00:00 ## Executables - cp2k.psmp (cli) - dbm_miniapp.psmp (cli) - dbt_tas_unittest.psmp (cli) - dbt_unittest.psmp (cli) - dumpdcd.psmp (cli) - gemm_square_unittest.psmp (cli) - graph.psmp (cli) - grid_miniapp.psmp (cli) - grid_unittest.psmp (cli) - gx_ac_unittest.psmp (cli) - libcp2k_unittest.psmp (cli) - memory_utilities_unittest.psmp (cli) - nequip_unittest.psmp (cli) - parallel_rng_types_unittest.psmp (cli) - xyz2dcd.psmp (cli) - cp2k.psmp (alias) - dbm_miniapp.psmp (alias) - dbt_tas_unittest.psmp (alias) - dbt_unittest.psmp (alias) - dumpdcd.psmp (alias) - gemm_square_unittest.psmp (alias) - graph.psmp (alias) - grid_miniapp.psmp (alias) - grid_unittest.psmp (alias) - gx_ac_unittest.psmp (alias) - libcp2k_unittest.psmp (alias) - memory_utilities_unittest.psmp (alias) - nequip_unittest.psmp (alias) - parallel_rng_types_unittest.psmp (alias) - xyz2dcd.psmp (alias) ## Dependencies - dbcsr - fftw - gcc - libint - libomp - libxc - open-mpi - openblas - scalapack ## Build dependencies - cmake - fypp - pkgconf ## Install behavior - Post-install hook: not defined - Bottle: available on arm64_linux, arm64_sequoia, arm64_sonoma, arm64_tahoe, sonoma, x86_64_linux ## Freshness - Page generated: 2026-07-08 - Package-manager version: 2026.1 - Package-manager updated: 2026-06-27 - Local data: ok - Upstream repository: https://github.com/cp2k/cp2k - info: No cached GitHub release or tag data was available. ## 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 Notes narrow executable package without higher-risk signals. - **Geiger risk:** green / low - narrow executable package without higher-risk signals ## Source Database Details - **Source Database:** Homebrew formula API - **Tap:** homebrew/core - **Full Name:** cp2k - **Version Scheme:** 0 - **Revision:** 2 - **Bottle Stable Root URL:** - **Deprecated:** no - **Disabled:** no - **Keg Only:** no - **URL Keys:** stable ## Other Package-Manager Records - Debian apt - cp2k - 2025.1-1.1: normalized package name match | Debian stable package indexes: cp2k from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | Ab Initio Molecular Dynamics | http://www.cp2k.org - Debian apt - cp2k-data - 2025.1-1.1: normalized package name match | Debian stable package indexes: cp2k-data from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | Ab Initio Molecular Dynamics (data files) | http://www.cp2k.org - Nix - cp2k: normalized package name match | nixpkgs package indexes: pkgs/by-name/cp/cp2k/package.nix from https://api.github.com/repos/NixOS/nixpkgs/git/trees/master?recursive=1 - dnf - cp2k - 2025.1-5.fc44: normalized package name match | Fedora Rawhide package metadata: cp2k from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst | Ab Initio Molecular Dynamics | https://www.cp2k.org/ - dnf - cp2k-common - 2025.1-5.fc44: normalized package name match | 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 | Molecular simulations software - common files | https://www.cp2k.org/ - dnf - cp2k-devel - 2025.1-5.fc44: normalized package name match | 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 | Development files for cp2k | https://www.cp2k.org/ - dnf - cp2k-mpich - 2025.1-5.fc44: normalized package name match | 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 | Molecular simulations software - mpich version | https://www.cp2k.org/ - dnf - cp2k-mpich-devel - 2025.1-5.fc44: normalized package name match | 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 | Development files for cp2k | https://www.cp2k.org/ - dnf - cp2k-openmpi - 2025.1-5.fc44: normalized package name match | 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 | Molecular simulations software - openmpi version | https://www.cp2k.org/ - dnf - cp2k-openmpi-devel - 2025.1-5.fc44: normalized package name match | 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 | Development files for cp2k | https://www.cp2k.org/ ## Related links - [Terminal utility packages](https://www.automicvault.com/pkg/terminal-utilities/) - Matched terminal and command-line workflow metadata. - [Networking and protocol packages](https://www.automicvault.com/pkg/networking-protocol-tools/) - Matched network, protocol, or remote-service metadata. - [Scientific computing packages](https://www.automicvault.com/pkg/scientific-computing-tools/) - Matched scientific computing metadata. - [Package ecosystem packages](https://www.automicvault.com/pkg/package-ecosystem-tools/) - Matched package manager, installer, dependency, registry, or publishing metadata. - [fftw](https://www.automicvault.com/pkg/brew/fftw/) - Runtime dependency declared by Homebrew. - [gcc](https://www.automicvault.com/pkg/brew/gcc/) - Runtime dependency declared by Homebrew. - [libxc](https://www.automicvault.com/pkg/brew/libxc/) - Runtime dependency declared by Homebrew. - [open-mpi](https://www.automicvault.com/pkg/brew/open-mpi/) - Runtime dependency declared by Homebrew. - [cmake](https://www.automicvault.com/pkg/brew/cmake/) - Build dependency declared by Homebrew. - [fypp](https://www.automicvault.com/pkg/brew/fypp/) - Build dependency declared by Homebrew. - [pkgconf](https://www.automicvault.com/pkg/brew/pkgconf/) - Build dependency declared by Homebrew. - [gromacs](https://www.automicvault.com/pkg/brew/gromacs/) - Shares av.db curated category or tags: cli, computational-chemistry, hpc, molecular-dynamics, molecular-simulation. - [nwchem](https://www.automicvault.com/pkg/brew/nwchem/) - Shares av.db curated category or tags: cli, computational-chemistry, hpc, molecular-simulation, quantum-chemistry. - [votca](https://www.automicvault.com/pkg/brew/votca/) - Shares av.db curated category or tags: cli, computational-chemistry, molecular-simulation, science. - [kim-api](https://www.automicvault.com/pkg/brew/kim-api/) - Shares av.db curated category or tags: cli, molecular-simulation, science. - [lammps](https://www.automicvault.com/pkg/brew/lammps/) - Shares av.db curated category or tags: cli, molecular-dynamics, science, simulation. - [packmol](https://www.automicvault.com/pkg/brew/packmol/) - Shares av.db curated category or tags: cli, molecular-dynamics, science, simulation. - [shamrock](https://www.automicvault.com/pkg/brew/shamrock/) - Shares av.db curated category or tags: cli, hpc, science, simulation. - [damask-grid](https://www.automicvault.com/pkg/brew/damask-grid/) - Local package facts share a topical domain. Shared terms: cli, fftw, gcc, grid, libomp. ## Combined YAML source View the package source record on GitHub. [combined/cp2k.yml](https://github.com/automic-vault/db/blob/main/combined/cp2k.yml) ## Sources - Nucleus package database - Geiger risk classifier - package-page enrichment - curated package history - package version freshness - av.db category and tag curation - package relationship graph - external package-manager database matches - cross-ecosystem install command graph