Metadata-Version: 2.1
Name: fulgora
Version: 0.1.0
Summary: A Python package for calculating molecular energy using Gaussian.
Author-email: Jordan Dialpuri <jordan.dialpuri@york.com>
License: LGPLv3
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Requires-Dist: gemmi
Requires-Dist: polars

# Fulgora <img src="https://github.com/user-attachments/assets/b3ab0b3b-f462-4830-b77d-681a78b6858c" alt="logo" width="100"/>  

**Fulgora** is a Python wrapper for Gaussian that allows users to pass in a Crystallographic Information File (CIF) and compute the total energy using Gaussian's quantum chemistry calculations.

## Features

- Accepts input in the form of CIF files
- Interfaces with Gaussian to compute the total energy of a given molecular structure
- Simplifies the process of setting up Gaussian calculations for crystallographic data
- Easy-to-use command-line interface

## Prerequisites

- **Gaussian 16**: Ensure that Gaussian is installed and accessible on your system.
- **Python 3.x**: Fulgora requires Python 3.10 or higher.

## Installation 

Fulgora can be used locally by installing the project with pip

    pip install .
