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