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Installation

Compare Docker, Nix, and manual installation before choosing your setup. Each has a dedicated page with prerequisites, commands, advantages, and limitations. Docker always runs the supplied workspace under Linux, including on Windows and macOS hosts. For native host execution, use manual installation, or Nix on a supported platform. See known supported platforms for details.

The quick commands below use the manual setup. Install Git, Rust through rustup, a C/C++ build toolchain, and CMake as described in the manual setup page.

Build from source:

git clone https://github.com/mveril/RustiQ.git
cd RustiQ
rustup show
cargo build --locked

The checked-in rust-toolchain.toml selects the Rust toolchain. Run this guide’s commands from the repository root.

Alternatively, enter nix develop .#rust after cloning. The flake declares x86_64 Linux, AArch64 Linux, and Apple Silicon macOS. Windows users can use WSL2 or the VS Code Dev Container for the Linux environment. See development environments for setup and troubleshooting.

To install the executable into Cargo’s binary directory:

cargo install --locked --path .
rustiq --help

This command installs from the checked-out source. Once the current package prerelease has been published to crates.io, install it from the registry with cargo install --locked rustiq-chem --version 0.1.0-alpha.1. For later stable releases, omit --version to install the latest stable version. Tagged binary archives and verification instructions are described in Releasing RustiQ.

When a tagged binary release is available, download the archive matching your operating system and CPU from the GitHub Releases page. Unix archives are named rustiq-chem-<target>.tar.gz; Windows archives use rustiq-chem-<target>.zip. The targets are x86_64-unknown-linux-gnu (64-bit Intel/AMD Linux), aarch64-unknown-linux-gnu (64-bit ARM Linux), x86_64-apple-darwin (Intel macOS), aarch64-apple-darwin (Apple Silicon), x86_64-pc-windows-msvc (64-bit Intel/AMD Windows), and aarch64-pc-windows-msvc (Windows on ARM). Verify the archive with its .sha256 file or the release’s sha256.sum manifest as described in Releasing RustiQ, then extract it and put rustiq (or rustiq.exe on Windows) in a directory on PATH. Prebuilt binaries use the default online basis lookup; provide the basis data required by the calculation as described in the basis-set guide.

The executable is named rustiq (or rustiq.exe on Windows); use lowercase on case-sensitive systems. Ensure Cargo’s binary directory is on PATH. The tutorial still needs the checked-in samples.

Online basis downloads are enabled by default. The first calculation imports a repository fixture and requires no basis download. It also works with --no-default-features.