Metadata-Version: 2.4
Name: QuantumTuna
Version: 0.6.1
Summary: A user-friendly quantum chemistry program for diatomics.
Project-URL: Repository, https://github.com/harry-brough/TUNA
Author-email: Harry Brough <harry.brough@icloud.com>
License-File: LICENSE
Keywords: dft,hartree-fock,molecular physics,mp2,quantum chemistry
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: Microsoft :: Windows :: Windows 11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.12
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: plotly
Requires-Dist: scikit-image
Requires-Dist: scipy
Requires-Dist: termcolor
Description-Content-Type: text/markdown

# TUNA

Welcome to TUNA! A user-friendly quantum chemistry program for diatomics.

<br>
<p align="center"><img src="TUNA Logo.svg" alt="Fish swimming through a wavepacket" width=480 /></p>

## Contents

The repository includes:

* This README file
* The TUNA logo
* The file LICENSE with the MIT license
* The folder TUNA containing Python files
* The installation file pyproject.toml
* The TUNA manual
* A changelog

## Documentation

A copy of the TUNA manual can be found in this repository, and in the directory where the Python files are installed.

## Using TUNA

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

* numpy
* scipy
* matplotlib
* plotly
* scikit-image
* termcolor

### Installation

The simplest way to install TUNA is by running

```
pip install QuantumTUNA
```

### Running

Add the folder where TUNA was installed to PATH, and then run ```TUNA --version``` which should print the correct version if TUNA has installed correctly.

The syntax of the command to run a TUNA calculation is:

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

Read the manual for details!