# 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!
Raw data
{
"_id": null,
"home_page": null,
"name": "QuantumTuna",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.12",
"maintainer_email": null,
"keywords": "dft, hartree-fock, molecular physics, mp2, quantum chemistry",
"author": null,
"author_email": "Harry Brough <harry.brough@icloud.com>",
"download_url": "https://files.pythonhosted.org/packages/ba/3e/4220d345b10c957a8aee99707e5c5fcd66e918689753d349745826d7d536/quantumtuna-0.6.1.tar.gz",
"platform": null,
"description": "# TUNA\n\nWelcome to TUNA! A user-friendly quantum chemistry program for diatomics.\n\n<br>\n<p align=\"center\"><img src=\"TUNA Logo.svg\" alt=\"Fish swimming through a wavepacket\" width=480 /></p>\n\n## Contents\n\nThe repository includes:\n\n* This README file\n* The TUNA logo\n* The file LICENSE with the MIT license\n* The folder TUNA containing Python files\n* The installation file pyproject.toml\n* The TUNA manual\n* A changelog\n\n## Documentation\n\nA copy of the TUNA manual can be found in this repository, and in the directory where the Python files are installed.\n\n## Using TUNA\n\n### Prerequisites\nThe program requires Python 3.12 or higher and the following packages:\n\n* numpy\n* scipy\n* matplotlib\n* plotly\n* scikit-image\n* termcolor\n\n### Installation\n\nThe simplest way to install TUNA is by running\n\n```\npip install QuantumTUNA\n```\n\n### Running\n\nAdd the folder where TUNA was installed to PATH, and then run ```TUNA --version``` which should print the correct version if TUNA has installed correctly.\n\nThe syntax of the command to run a TUNA calculation is:\n\n```\nTUNA [Calculation] : [Atom A] [Atom B] [Distance] : [Method] [Basis]\n```\n\nRead the manual for details!",
"bugtrack_url": null,
"license": null,
"summary": "A user-friendly quantum chemistry program for diatomics.",
"version": "0.6.1",
"project_urls": {
"Repository": "https://github.com/harry-brough/TUNA"
},
"split_keywords": [
"dft",
" hartree-fock",
" molecular physics",
" mp2",
" quantum chemistry"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "e52343906a88ecec541f1128c21f6b93cd66f22290f1e91640d5cdb75db481dd",
"md5": "df58900f2e1ee7912d2462d12ca5e863",
"sha256": "46d06333cda3e224a5e6380026f6ce4c24e31d63e5b65fd97850a79bad5cb6a5"
},
"downloads": -1,
"filename": "quantumtuna-0.6.1-py3-none-any.whl",
"has_sig": false,
"md5_digest": "df58900f2e1ee7912d2462d12ca5e863",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.12",
"size": 529180,
"upload_time": "2025-01-26T16:00:12",
"upload_time_iso_8601": "2025-01-26T16:00:12.360428Z",
"url": "https://files.pythonhosted.org/packages/e5/23/43906a88ecec541f1128c21f6b93cd66f22290f1e91640d5cdb75db481dd/quantumtuna-0.6.1-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "ba3e4220d345b10c957a8aee99707e5c5fcd66e918689753d349745826d7d536",
"md5": "3e8c36e29f6fc4f5429b0c6a4e03f45b",
"sha256": "c7cf2118d16012d42f691a39d71973e639edc8fd2b0c26d963f9e99a4886fdb4"
},
"downloads": -1,
"filename": "quantumtuna-0.6.1.tar.gz",
"has_sig": false,
"md5_digest": "3e8c36e29f6fc4f5429b0c6a4e03f45b",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.12",
"size": 1001285,
"upload_time": "2025-01-26T16:00:14",
"upload_time_iso_8601": "2025-01-26T16:00:14.598263Z",
"url": "https://files.pythonhosted.org/packages/ba/3e/4220d345b10c957a8aee99707e5c5fcd66e918689753d349745826d7d536/quantumtuna-0.6.1.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-01-26 16:00:14",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "harry-brough",
"github_project": "TUNA",
"travis_ci": false,
"coveralls": false,
"github_actions": false,
"lcname": "quantumtuna"
}
JSON
