# 使用 Homebrew, apt, dnf, Nix 安装 nwchem

查看 nwchem 的安装路径、可执行文件、元数据以及面向 AI 代理工作流的安全说明。

## 安装

```sh
sudo av install brew:nwchem
```

其他安装命令:

### macOS

- Homebrew (100%):

```sh
brew install nwchem
```

  证据: local Homebrew formula metadata

### Linux

- Debian apt (92%):

```sh
sudo apt install nwchem
```

  证据: Debian stable package indexes: nwchem from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz

- dnf (92%):

```sh
sudo dnf install nwchem
```

  证据: Fedora Rawhide package metadata: nwchem from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst

- Nix (92%):

```sh
nix profile install nixpkgs#nwchem
```

  证据: nixpkgs package indexes: pkgs/by-name/nw/nwchem/package.nix from https://api.github.com/repos/NixOS/nixpkgs/git/trees/master?recursive=1

## 软件包事实

- **软件包键:** brew:nwchem
- **软件包管理器:** Homebrew
- **版本:** 7.3.1
- **来源摘要:** High-performance computational chemistry tools
- **主页:** <https://nwchemgit.github.io>
- **仓库:** <https://github.com/nwchemgit/nwchem>
- **最后更新:** 2026-06-25T13:37:57+02:00
- **已生成:** 2026-08-03T19:37:03+00:00

## 可执行文件

- nwchem (别名)

## 安装行为

- Bottle: 不可用

## 版本和新鲜度

- 页面生成时间: 2026-08-03
- 管理器版本: 7.3.1
## 项目历史与用法

NWChem is a long-running open source high-performance computational chemistry suite maintained around EMSL and Pacific Northwest National Laboratory. It is a scientific/HPC package, not a small CLI convenience tool: the `nwchem` executable drives quantum chemistry, molecular dynamics, and related calculations from input files.

### 项目历史

The official site describes NWChem as software for computational chemistry problems that can efficiently use aggregate resources on supercomputers and computer clusters. It lists domains from biomolecules and nanostructures to solid-state systems, quantum/classical combinations, ground and excited states, Gaussian and plane-wave methods, relativistic effects, and scaling from one to thousands of processors.

The GitHub README says NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory, a U.S. DOE Office of Science user facility at PNNL. The 2020 Journal of Chemical Physics review covers NWChem's history, design principles, parallel tools, capabilities, outreach, and outlook; a later PNNL publication summarizes development since NWChem 7.0, including quantum-computing simulator interfaces, external libraries, GitHub workflow, and containerization.

### 采用历史

NWChem's adoption is academic and HPC-centered. It is distributed through source releases, GitHub, Homebrew, Debian/Ubuntu/Fedora/Nix packaging, Conda-forge badges, and Docker images, which matches how computational science software is installed across laptops, clusters, and reproducible workflow environments.

Homebrew packages NWChem 7.3.1 and pulls in the kind of stack expected for a serious scientific code: GCC, Open MPI, OpenBLAS, ScaLAPACK, libxc, hwloc, libomp, Python, and pkgconf.

### 使用方式

Users write NWChem input decks and run the `nwchem` executable locally or under an MPI launcher on clusters. Package-manager installs are useful for small jobs, teaching, workflow prototyping, and local reproduction, while heavy production use usually depends on cluster modules or site-built binaries tuned for the machine.

The package is practical for quantum chemistry and molecular simulation workflows where reproducible versions and linked numerical libraries matter. The package itself is often only the front door to a larger HPC environment.

### 为什么软件包爱好者会关心

NWChem is a classic example of scientific software in a general-purpose package manager: a single formula represents decades of domain code plus a deep native dependency graph.

For package people, the interesting part is not only the `nwchem` binary but the build surface: Fortran, MPI, BLAS/LAPACK/ScaLAPACK, exchange-correlation libraries, OpenMP, and platform-specific compiler behavior.

### 时间线

- 2020-05-14: Journal of Chemical Physics published 'NWChem: Past, present, and future'.
- 2023: PNNL publication summarized NWChem developments since the 7.0 major release.
- 2024-08-28: GitHub release v7.2.3 published.
- 2025-10-25: GitHub release v7.3.0 published.
- 2025-11-06: GitHub release v7.3.1 published.

### Related projects

- NWChemEx is a related next-generation computational chemistry effort.
- Open MPI, OpenBLAS, ScaLAPACK, and libxc are important package-level dependencies in the Homebrew build.
- Conda-forge and Docker images complement system package managers for reproducible scientific deployments.

### 来源

- <https://api.github.com/repos/nwchemgit/nwchem>
- <https://api.github.com/repos/nwchemgit/nwchem/releases>
- <https://formulae.brew.sh/formula/nwchem>
- <https://github.com/nwchemgit/nwchem>
- <https://nwchemgit.github.io/index.html>
- <https://pubs.aip.org/aip/jcp/article/152/18/184102/972988/NWChem-Past-present-and-future>
- <https://raw.githubusercontent.com/nwchemgit/nwchem/master/README.md>
- <https://www.pnnl.gov/publications/nwchem-recent-and-ongoing-developments>


## 安全说明

narrow executable package without higher-risk signals.

- **Geiger 风险:** 绿色 / 低
- narrow executable package without higher-risk signals

## 其他软件包管理器记录

- Debian apt - nwchem - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (default MPI) | https://nwchemgit.github.io
- Debian apt - nwchem-data - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem-data from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (data files) | https://nwchemgit.github.io
- Debian apt - nwchem-mpich - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem-mpich from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (MPICH build) | https://nwchemgit.github.io
- Debian apt - nwchem-openmpi - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem-openmpi from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (OpenMPI build) | https://nwchemgit.github.io
- Nix - nwchem: normalized package name match | nixpkgs package indexes: pkgs/by-name/nw/nwchem/package.nix from https://api.github.com/repos/NixOS/nixpkgs/git/trees/master?recursive=1
- Ubuntu apt - nwchem - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (default MPI) | https://nwchemgit.github.io
- Ubuntu apt - nwchem-data - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem-data from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (data files) | https://nwchemgit.github.io
- Ubuntu apt - nwchem-mpich - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem-mpich from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (MPICH build) | https://nwchemgit.github.io
- Ubuntu apt - nwchem-openmpi - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem-openmpi from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (OpenMPI build) | https://nwchemgit.github.io
- dnf - nwchem - 7.3.1-4.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Delivering High-Performance Computational Chemistry to Science | https://nwchemgit.github.io/
- dnf - nwchem-common - 7.3.1-4.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem-common from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | nwchem - common files | https://nwchemgit.github.io/
- dnf - nwchem-mpich - 7.3.1-4.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem-mpich from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | nwchem - mpich version | https://nwchemgit.github.io/
- dnf - nwchem-openmpi - 7.3.1-4.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem-openmpi from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | nwchem - openmpi version | https://nwchemgit.github.io/


## Combined YAML source

View the package source record on GitHub. [combined/nwchem.yml](https://github.com/mxcl/pkgdb/blob/main/combined/nwchem.yml)


## 来源

- pkg.so package database
- Geiger risk classifier
- curated package history
- pkgdb category and tag curation
- external package-manager database matches
- cross-ecosystem install command graph