2018-10-02 14:19:52 +02:00
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# CP2K
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2024-04-26 18:26:01 +02:00
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[![Release Status][release-badge]][release-link] [![Debian Status][debian-badge]][debian-link]
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[![Fedora Status][fedora-badge]][fedora-link] [![Ubuntu Status][ubuntu-badge]][ubuntu-link]
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2025-12-27 16:23:33 +01:00
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[![Homebrew Status][homebrew-badge]][homebrew-link] [![Docker Status][docker-badge]][docker-link]
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[![Spack Status][spack-badge]][spack-link] [![Conda Status][conda-badge]][conda-link]
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2024-04-26 18:26:01 +02:00
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2023-11-14 12:10:42 +01:00
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CP2K is a quantum chemistry and solid state physics software package that can perform atomistic
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simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
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CP2K provides a general framework for different modeling methods such as DFT using the mixed
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2024-02-11 20:34:02 +01:00
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Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW,
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tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical
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force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics,
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Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization,
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and transition state optimization using NEB or dimer method.
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2023-11-14 12:10:42 +01:00
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CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of
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2025-12-08 14:14:37 -06:00
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multi-threading, MPI, and GPU acceleration (CUDA for NVIDIA GPUs, HIP/ROCm for AMD GPUs, and
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OpenCL).
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2018-10-02 14:19:52 +02:00
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2018-12-10 13:24:37 +01:00
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## Downloading CP2K source code
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To clone the current master (development version):
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2020-08-24 23:11:31 +02:00
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```shell
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git clone https://github.com/cp2k/cp2k.git cp2k
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2018-12-10 13:24:37 +01:00
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```
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2018-12-10 13:24:37 +01:00
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To clone a release version v*x.y*:
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2020-08-24 23:11:31 +02:00
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```shell
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git clone -b support/vx.y --recursive https://github.com/cp2k/cp2k.git cp2k
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2018-12-10 13:24:37 +01:00
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```
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2023-11-14 12:10:42 +01:00
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For more information on downloading CP2K, see [Downloading CP2K](https://www.cp2k.org/download). For
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help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-&-Tricks).
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2018-12-10 13:24:37 +01:00
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2018-12-13 15:55:10 +01:00
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## Install CP2K
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2026-06-24 15:38:54 +08:00
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CP2K manual provides installation instructions for below available methods:
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- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
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- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html)
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- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html)
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2022-02-25 19:05:07 +01:00
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2025-12-08 14:14:37 -06:00
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For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or
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2026-06-24 15:38:54 +08:00
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OpenCL devices, also see the [installation instructions](./INSTALL.md).
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2018-10-02 14:19:52 +02:00
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## Links
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2023-11-14 12:10:42 +01:00
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- [CP2K.org](https://www.cp2k.org) for showcases of scientific work, tutorials, exercises,
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presentation slides, etc.
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- [The manual](https://manual.cp2k.org/) with descriptions of all the keywords for the CP2K input
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file
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- [The dashboard](https://dashboard.cp2k.org) to get an overview of the currently tested
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architectures
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- [The Google group](https://groups.google.com/group/cp2k) to get help if you could not find an
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answer in one of the previous links
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- [Acknowledgements](https://www.cp2k.org/funding) for list of institutions and grants that help to
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fund the development of CP2K
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## Directory organization
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2022-11-05 22:42:32 +01:00
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- [`src`](./src): The source code
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- [`data`](./data): Simulation parameters e.g. basis sets and pseudopotentials
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- [`tests`](./tests): Inputs for tests and regression tests
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- [`tools`](./tools): Mixed collection of useful scripts related to cp2k
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- [`benchmarks`](./benchmarks): Inputs for benchmarks
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2018-10-02 14:19:52 +02:00
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2024-04-26 18:26:01 +02:00
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[conda-badge]: https://img.shields.io/conda/vn/conda-forge/cp2k
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[conda-link]: https://anaconda.org/conda-forge/cp2k
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[debian-badge]: https://img.shields.io/debian/v/cp2k
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[debian-link]: https://packages.debian.org/search?keywords=cp2k
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[docker-badge]: https://img.shields.io/docker/v/cp2k/cp2k?label=docker
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[docker-link]: https://hub.docker.com/r/cp2k/cp2k
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[fedora-badge]: https://img.shields.io/fedora/v/cp2k
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[fedora-link]: https://src.fedoraproject.org/rpms/cp2k
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[homebrew-badge]: https://img.shields.io/homebrew/v/cp2k
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[homebrew-link]: https://formulae.brew.sh/formula/cp2k
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[release-badge]: https://img.shields.io/github/v/release/cp2k/cp2k
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[release-link]: https://github.com/cp2k/cp2k/releases
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[spack-badge]: https://img.shields.io/spack/v/cp2k
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[spack-link]: https://packages.spack.io/package.html?name=cp2k
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[ubuntu-badge]: https://img.shields.io/ubuntu/v/cp2k
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[ubuntu-link]: https://packages.ubuntu.com/search?keywords=cp2k
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