RustiQ

RustiQ is an experimental Rust quantum chemistry application and reusable rustiq-chem-core library, licensed under MIT OR Apache-2.0. It supports RHF, UHF, MP2, XYZ geometries, Gaussian basis sets, TOML/Nickel inputs, sequential studies, and versioned JSON output.

Do not use results for research conclusions without independent validation against established quantum chemistry packages.

Purpose

RustiQ explores what modern Rust software engineering can bring to quantum chemistry through strong typing, memory safety, explicit error handling, modularity, and maintainability. These engineering goals go hand in hand with scientific correctness, numerical validation, and performance; RustiQ does not claim superiority over mature quantum chemistry packages or established Fortran implementations.

Quick start

Install Git and Rust through rustup, or enter nix develop .#rust after cloning:

git clone https://github.com/mveril/RustiQ.git
cd RustiQ
cargo build --locked
cargo run --locked -- basis import tests/data/sto-3g.json
cargo run --locked -- run samples/h2/sto-3g/calculation.toml

The checked-in basis fixture avoids online basis downloads for this first calculation. Run these commands from the repository root.

The product is called RustiQ; its Cargo packages are rustiq-chem (CLI) and rustiq-chem-core (library). The executable is rustiq (rustiq.exe on Windows), and the Rust library import remains rustiq_core. To install from this checkout: cargo install --locked --path ..

Documentation

• RustiQ manual: installation, first H₂ calculation, output interpretation, and development.
• Book sources for reading before the first deployment.
• Contributing, roadmap, and persistence V1 specification.
• Generate the Rust API reference with tools/generate-rustdoc.sh --open, or .\tools\generate-rustdoc.ps1 -Open on Windows.

Build with nix build .#book, or preview with mdbook serve docs --open inside nix develop .#rust. See documentation checks for coverage.