macOS
Homebrew已验证 · 100%
brew install cp2klocal Homebrew formula metadata
安装
其他安装命令
Linux
Fedora dnf已验证 · 92%
sudo dnf install cp2kFedora Rawhide package metadata · cp2k · 来源: dl.fedoraproject.org
Nix已验证 · 92%
nix profile install nixpkgs#cp2knixpkgs package indexes · pkgs/by-name/cp/cp2k/package.nix · 来源: api.github.com
概览
软件包摘要
Quantum chemistry and solid state physics software package
项目链接
命令和别名
- 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
历史
项目历史与用法
CP2K is an open-source quantum chemistry and solid-state physics package for atomistic simulations of molecular, periodic, materials, crystal, liquid, and biological systems.
项目历史
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.
采用历史
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.
使用方式
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.
为什么软件包爱好者会关心
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.
时间线
- 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.
来源
安全态势
风险级别：绿色
narrow executable package without higher-risk signals.
风险分类器
绿色 风险 · 低 置信度 · appliance
原因
- narrow executable package without higher-risk signals
信号
- metadata:no-higher-risk-signals
安装行为
- formula 元数据中未记录 Homebrew post-install 钩子。
- Homebrew bottle 元数据适用于 6 个平台目标。
- 安装时包含 9 个运行时依赖。
- 构建元数据列出 3 个构建依赖。
建议审查
在无人值守的代理使用前，请检查该工具是否读取明文凭据、写入远程状态、发布制品或调用插件。
可执行文件
已安装的可执行文件
| 命令 | 类型 | 暴露范围 | 备注 |
|---|---|---|---|
cp2k.psmp | cli | 全局可执行文件 | |
dbm_miniapp.psmp | cli | 全局可执行文件 | |
dbt_tas_unittest.psmp | cli | 全局可执行文件 | |
dbt_unittest.psmp | cli | 全局可执行文件 | |
dumpdcd.psmp | cli | 全局可执行文件 | |
gemm_square_unittest.psmp | cli | 全局可执行文件 | |
graph.psmp | cli | 全局可执行文件 | |
grid_miniapp.psmp | cli | 全局可执行文件 | |
grid_unittest.psmp | cli | 全局可执行文件 | |
gx_ac_unittest.psmp | cli | 全局可执行文件 | |
libcp2k_unittest.psmp | cli | 全局可执行文件 | |
memory_utilities_unittest.psmp | cli | 全局可执行文件 | |
nequip_unittest.psmp | cli | 全局可执行文件 | |
parallel_rng_types_unittest.psmp | cli | 全局可执行文件 | |
xyz2dcd.psmp | cli | 全局可执行文件 |
新鲜度
版本和新鲜度
这些信号区分页生成时间、软件包管理器活动和上游发布比较。只有存在证据 URL 和可比较版本时，才会提示版本落后。
页面生成时间2026-07-25
管理器版本2026.2
管理器更新时间2026-07-16
本地数据OK
上游not checked
检测到的最新版本未检测到
- 信息No cached GitHub release or tag data was available.https://github.com/cp2k/cp2knone 置信度
安装元数据
软件包元数据
| 软件包键 | brew:cp2k |
|---|---|
| 版本 | 2026.2 |
| 软件包管理器 | Homebrew |
| 软件包管理器页面 | https://formulae.brew.sh/formula/cp2k |
| 主页 | https://www.cp2k.org/ |
| 仓库 | https://github.com/cp2k/cp2k |
| 上游文档 | https://manual.cp2k.org/ |
| 许可证 | GPL-2.0-or-later |
| 源码归档 | https://github.com/cp2k/cp2k/releases/download/v2026.2/cp2k-2026.2.tar.bz2 |
| 最后更新 | 2026-07-16T10:34:28Z |
| Pulse | updated |
| 依赖 | dbcsr, fftw, gcc, libint, libomp, libxc, open-mpi, openblas, scalapack |
| 构建依赖 | cmake, fypp, pkgconf |
| Bottle | 可用 (于 arm64_linux, arm64_sequoia, arm64_sonoma, arm64_tahoe, sonoma, x86_64_linux) |
| Homebrew post-install | 未定义 |
| 服务 | 未声明 |
注册表事实
源数据库详情
| 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 |
|
源数据库匹配
其他软件包管理器记录
匹配项来自外部软件包管理器索引，并与本地 Automic Vault 软件包链接分开显示。
Debian apt95%
cp2k 2025.1-1.1
Ab Initio Molecular Dynamics
sudo apt install cp2k- Section: science
- Architecture: amd64
- 16 依赖
- normalized package name match
- 匹配方式：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
- 匹配方式：Cp2k
Nix95%
cp2k
nix profile install nixpkgs#cp2k- normalized package name match
- 匹配方式：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 依赖
- 2 提供
- normalized package name match
- 匹配方式：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 提供
- normalized package name match
- 匹配方式：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 依赖
- 3 提供
- normalized package name match
- 匹配方式：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 依赖
- 2 提供
- normalized package name match
- 匹配方式：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 依赖
- 1 提供
- normalized package name match
- 匹配方式：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 依赖
- 2 提供
- normalized package name match
- 匹配方式：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 依赖
- 1 提供
- normalized package name match
- 匹配方式：Cp2k
来源线索
由仓库数据生成
此页面由 av-web 从 scripts/generate-pkg-sqlite.py 生成的私有软件包 SQLite 工件提供。
Combined YAML source
View the package source record on GitHub.
使用的来源
- 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