Install from Distribution

The easiest way to get started with CP2K is to install it from a distribution.

Note

The pre-compiled package from distributions may not performs as well as package built from source, as it usually adopts a conservative compilation strategy to ensure broad compatibility.

Arch

pacman -S cp2k

Conda

Download and install conda. The available CP2K versions can be listed with

conda search conda-forge::cp2k

It is recommended to select the latest CP2K version and to install it into a new, dedicated conda environment, e.g. cp2k_env, to avoid dependency conflicts.

conda create -n cp2k_env conda-forge::cp2k

Alternatively, a specific CP2K version can be installed with

conda create -n cp2k_env conda-forge::cp2k=2026.2=mpi_openmpi_hea898a9_5

Activate the new conda environment, and then cp2k can be executed

conda activate cp2k_env
cp2k -h -v

Debian / Ubuntu

apt-get install cp2k

Docker / Podman

CP2K container images are available from Docker Hub and can be pulled with either Docker or Podman. Podman is recommended, because it is a daemonless container engine that runs containers rootless by default, i.e. without requiring root privileges or membership in a privileged group like the docker group, which is effectively equivalent to root access on the host. Files written to mounted host directories are owned by the invoking user. Its command line interface is compatible with Docker’s.

podman pull docker.io/cp2k/cp2k:latest

or

docker pull cp2k/cp2k:latest

On macOS with Apple Silicon, see Install on macOS for a step-by-step guide.

See also hub.docker.com, podman.io, and cp2k-containers.

Easybuild

eb --software-name=CP2K --toolchain=foss,2023a

Fedora

dnf install cp2k

FreeBSD

pkg install cp2k

Homebrew

brew install cp2k

NixOS

nix-shell -p cp2k

Nvidia GPU Cloud

docker pull nvcr.io/hpc/cp2k:v2023.2

Spack

spack install cp2k