README.md

ZacrosTools is a versatile toolkit designed to simplify the preparation of Zacros input files and the reading of Zacros output files. It is especially useful for performing pressure and temperature scans, which often require the generation of numerous input files and the processing of extensive output data.

Table of Contents

• Features
• Installation
  • Prerequisites
  • Installing from Source
• Documentation
• Changelog
• Contributing
• License
• Contributors

Key Features

• Automatic input file generation: Easily create Zacros input files, reducing errors.
• Output file parsing: Quickly read, analyze, and process Zacros output data.
• Pressure and temperature scans: Streamline the process of performing scans over different pressures and temperatures.
• Documentation and examples: Extensive documentation with detailed examples to help users get started and make full use of ZacrosTools.

Installation

ZacrosTools is available on PyPI and can be installed using pip:

pip install zacrostools

Prerequisites

• Python 3.8 or higher
• Scipy
• Pandas

These dependencies will be installed automatically with pip.

Installing from Source

To install the latest development version from GitHub:

git clone https://github.com/hprats/ZacrosTools.git
cd ZacrosTools
pip install .

Documentation

Comprehensive documentation is available at zacrostools.readthedocs.io.

Changelog

For a detailed list of changes, see CHANGELOG.md.

Contributing

Contributions are welcome!

• Report bugs: Use the issue tracker to report bugs.
• Request features: Suggest new features or improvements.
• Submit pull requests: Fork the repository and submit pull requests for your contributions.

License

This project is licensed under the MIT License - see the LICENSE file for details.

Contributors

• Hector Prats - hector.prats@tuwien.ac.at