Welcome to TUNA! A user-friendly quantum chemistry program for diatomics.
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
A copy of the TUNA Manual can be found in this repository, and in the directory where the Python files are installed.
The program requires Python 3.12 or higher and the following packages:
- numpy
- scipy
- matplotlib
- termcolor
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.
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!