QuantumTUNA 0.11.0

A streamlined quantum chemistry program for atoms and diatomics.

TUNA

Welcome to TUNA! A streamlined quantum chemistry program for atoms and diatomics.

The program contains a collection of quantum chemistry methods, and considerable effort has been taken to document everything. The manual provides numerous examples and explanations for how TUNA works.

Contents

The repository includes:

• This README file
• The TUNA logo
• The file LICENSE with the MIT license
• The folder TUNA containing Python files
• A folder with the GitHub workflows for publishing
• The installation file pyproject.toml
• The installation file setup.py
• The TUNA manual
• A changelog

Documentation

The TUNA Manual can be found in this repository, and in the directory where the Python files are installed. A concise description of the program can be found in the arXiv paper.

Using TUNA

Prerequisites

The program requires Python 3.12 or higher and the following packages:

• numpy
• scipy
• matplotlib
• termcolor

Installation

The simplest way to install TUNA and its dependencies is by running

pip install quantumtuna

Find the path to where TUNA is installed, */TUNA/, with the other Python site packages.

On Windows, add this folder to PATH by editing the system environment variables.

On MacOS and Linux, find this folder's path and from a terminal, run

echo "alias tuna='noglob python3 /*/TUNA/tuna.py'" >> ~/.zshrc
echo "alias TUNA='noglob python3 /*/TUNA/tuna.py'" >> ~/.zshrc
source ~/.zshrc

Then, in a new terminal, run TUNA --version which should print the correct version if TUNA has installed correctly.

Running

The syntax of the command to run a TUNA calculation is

TUNA [Calculation] : [Atom A] [Atom B] [Distance] : [Method] [Basis]

For example, a geometry optimisation on dihydrogen, starting at 1.0 angstroms with B3LYP/6-31G is

TUNA OPT : H H 1.0 : B3LYP 6-31G

Read the manual for details!

Citation

If TUNA is used in a publication, please consider citing it as follows:

H. Brough, TUNA: A streamlined quantum chemistry program for atoms and diatomics, arXiv preprint, 2026, arXiv:2604.01471.