使用 Homebrew, apt, dnf, Nix 安装 nwchem

项目链接

• 主页
• 仓库

命令和别名

• nwchem

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