QMC Data Processor

QMC Data Processor is a software to process and visualize data from Guassian structure modeling software.

Table of Contents

1. About The Project
   • Built With
2. Getting Started
   • Prerequisites
   • Installation
3. Usage
4. Roadmap
5. Contributing
6. License
7. Contact
8. Acknowledgements

About The Project

This software provide a fast and easy way to process data from quantum-mechanical calculation.

Main features:

• Analysis of HF and DFT conformer search calculations with detection of duplicates and low energy conformers.
• Analysis of TD-DFT calculation of UV and ECD spectra.
• Exporting data to spreadsheat file format.

Built With

• Python
• and love to science ❤️

Getting Started

Run project using:

/qmc_dataprocessor/qmc_dataprocessor.py

or download dist folder from Here and use binary file.

Usage

1. Prepare folder containing .out files. Files can be mixed with other formats. Correct files will be picked automagically.

2. Run a project or binary file. [See Getting Started]
3. Click "Select Folder" button and select folder with a files to analyze.

4. Select parameters for the analysis by entering values in entry boxes.
5. Click Confomers energy analysis button

After successful analysis folder with results will be automatically opened.

Roadmap

See the open issues for a list of proposed features (and known issues).

Contributing

Contributions are what make the open source community such an amazing place to learn, inspire, and create. Any contributions you make are greatly appreciated.

1. Fork the Project
2. Create your Feature Branch (git checkout -b feature/AmazingFeature)
3. Commit your Changes (git commit -m 'Add some AmazingFeature')
4. Push to the Branch (git push origin feature/AmazingFeature)
5. Open a Pull Request

License

Distributed under the AGPL-3.0 License. See LICENSE for more information.

Contact

Bartosz Stasiak - [email protected]

Project Link: https://github.com/JestemStefan/QMC_DataProcessor