zacrostools 2.11
A collection of tools for the preparation of input files for ZACROS
Keywords: python, chemistry, KMC, ZACROS

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ZacrosTools is a versatile toolkit designed to simplify the preparation of **[Zacros](https://zacros.org/)** 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.

<div style="text-align: center;"> <img src="https://github.com/hprats/ZacrosTools/blob/main/examples/DRM_on_PtHfC/multiple_heatmaps.png?raw=true" alt="Multiple heatmaps" width="900"/> </div>

## Table of Contents

- [Features](#features)
- [Installation](#installation)
  - [Prerequisites](#prerequisites)
  - [Installing from Source](#installing-from-source)
- [Documentation](#documentation)
- [Changelog](#changelog)
- [Contributing](#contributing)
- [License](#license)
- [Contributors](#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`:

```bash
pip install zacrostools
```

### Prerequisites

- **Python 3.8 or higher**
- **[Scipy](https://scipy.org/)**
- **[Pandas](https://pandas.pydata.org/)**

These dependencies will be installed automatically with `pip`.

### Installing from Source

To install the latest development version from GitHub:

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

## Documentation

Comprehensive documentation is available at [zacrostools.readthedocs.io](https://zacrostools.readthedocs.io/en/latest/).

## Changelog

For a detailed list of changes, see [CHANGELOG.md](./CHANGELOG.md).

## Contributing

Contributions are welcome!

- **Report bugs**: Use the [issue tracker](https://github.com/hprats/ZacrosTools/issues) 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](LICENSE) file for details.

## Contributors

- **Hector Prats** - [hector.prats@tuwien.ac.at](mailto:hector.prats@tuwien.ac.at)