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.
1 maintainer
Metadata
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Release files for QuantumTUNA 0.11.1
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Source distribution (sdist)
| File | Size | Uploaded | |
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| quantumtuna-0.11.1.tar.gz | 2.2 MB | Details |
Built distributions (wheels)
Total release size: 34.7 MB
Release files / quantumtuna-0.11.1.tar.gz
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