🧪 What is GaussNBO?

GaussNBO is a web-based tool designed to parse and visualize Natural Bond Orbital (NBO) analysis data from Gaussian output files. It simplifies the process of extracting and interpreting computational chemistry results, making it easier for researchers to analyze molecular properties and electronic structures.

✨ Features

• Upload and parse Gaussian NBO output files
• Interactive visualization of NBO analysis results
• Extraction of key molecular parameters
• File history tracking for quick access to previous analyses
• Dark/light mode for comfortable viewing

🔍 How to Use

1. Upload your Gaussian NBO output file (.log format)
2. Review the file content in the View section
3. Click "Parse" to extract and display the NBO analysis data
4. Navigate through the different analysis sections using the interactive interface

👨‍💻 About the Developer

GaussNBO was developed by Sina Gilassi, passionate about creating tools that bridge the gap between complex computational data and practical scientific insights.

📦 Installation

To install GaussNBO, run the following command:

pip install GaussNBO

📝 Usage

Here's an example of how to use GaussNBO:

import GaussNBO as gnbo

# Process a Gaussian log file and view results in browser
nbo_data = gnbo.launch('path/to/file.log', view_browser=True)

# Or just get the parsed data without opening browser
nbo_data = gnbo.launch('path/to/file.log', view_browser=False)