A Python package for calculating molecular energy using Gaussian.
Project description
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 .
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