Fulgora

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 .