Installing ABINIT on macOS with Homebrew

October 1, 2025

Published in Scientific Software

Abstract

ABINIT is a powerful computational chemistry software package used for first-principles calculations. Installing it on macOS can be straightforward thanks to Homebrew. This guide walks you through the installation process, including special considerations for Apple Silicon Macs.

Keywords: ABINIT, Homebrew, macOS, Scientific Computing, ARM

Why Use Homebrew?

Homebrew provides the simplest way to install ABINIT on macOS. It automatically handles all dependencies, eliminating the need for manual compilation and configuration. This approach saves time and reduces the likelihood of configuration errors.

Installation Steps

Install Homebrew

First, ensure Homebrew is installed on your system. If you haven't installed it yet, visit the Homebrew website or run this command in your terminal:

/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"

Add the ABINIT Tap

ABINIT is distributed through a custom Homebrew tap. Add it with:

brew tap abinit/tap

Install ABINIT

Now you can install ABINIT with a single command:

brew install abinit

This command automatically installs all required dependencies, including mathematical libraries and compilers.

Optional: Build from Source

If you encounter compatibility issues or need to build from source (for example, if pre-compiled binaries aren't available), use:

brew install --build-from-source abinit

Verify Installation

After installation, the executable files will be automatically linked to:

/usr/local/bin (Intel Macs)
/opt/homebrew/bin (Apple Silicon Macs)

You can verify the installation by running:

abinit --version

Additional Tips

If you need other ABINIT-related tools (such as AGATE), you can install them separately using the same method:

brew install agate

Troubleshooting SSL Issues

If you encounter SSL-related problems during installation, try:

HOMEBREW_FORCE_BREWED_CURL=1 brew install abinit

Install Xcode Command Line Tools

Make sure Xcode Command Line Tools are installed before proceeding:

xcode-select --install

Quick Summary

For most users, installing ABINIT is as simple as:

brew tap abinit/tap
brew install abinit

Homebrew handles all dependencies automatically—no manual compilation required.

ARM Architecture Considerations (Apple Silicon)

If you're using an Apple Silicon Mac (M1, M2, M3, etc.), you may see a warning indicating that your system uses ARM architecture (arm64). Here's what you need to know:

The Challenge

Homebrew currently provides pre-compiled packages (bottles) primarily for x86_64 architecture. ARM64 systems fall under Tier 2 support, meaning official binary packages aren't directly available. Instead, Homebrew must compile everything from source.

What Happens During Installation

Automatic Compilation: Homebrew will automatically compile all dependencies and ABINIT from source code. This process is time-consuming but generally works well.
Dependency Compatibility: Success largely depends on whether all dependencies (GCC, OpenMPI, FFTW, etc.) are compatible with ARM architecture. Most mainstream scientific computing libraries are well-supported, though occasional compilation errors may occur.

If You Encounter Issues

If compilation fails or you see dependency errors, try these troubleshooting steps:

Test Dependencies Individually: Ensure each dependency can compile on ARM by installing them separately:
```
brew install gcc
brew install openmpi
brew install fftw
```
Check for ARM-Specific Patches: Visit the ABINIT website and Homebrew tap repository for any ARM-specific patches or instructions.
Consult the Community: Search the ABINIT forums and GitHub issues for ARM compilation experiences and solutions.

Best Practices for ARM Systems

Try the Standard Installation First: Start with the simple approach:
```
brew install abinit
```
Document Errors: If compilation fails, save the error logs and submit feedback to the community or GitHub issue tracker.
Set Environment Variables: If some dependencies are already installed via apt (on Linux ARM systems) or other package managers, you may need to set environment variables:
```
export HOMEBREW_NO_AUTO_UPDATE=1
export HOMEBREW_BUILD_FROM_SOURCE=1
brew install abinit
```
Be Patient: Compilation from source takes significantly longer than installing pre-built binaries. The process will repeatedly download, install, and compile dependencies.

Conclusion

Installing ABINIT via Homebrew is the most convenient method for macOS users. While Intel Mac users enjoy quick binary installations, Apple Silicon users should expect longer compilation times but can still achieve successful installations with patience. The Homebrew ecosystem continues to improve ARM support, making the process smoother over time.