Metadata-Version: 2.2
Name: zacrostools
Version: 2.12
Summary: A collection of tools for the preparation of input files for ZACROS
Home-page: https://github.com/hprats/ZacrosTools
Download-URL: https://github.com/hprats/ZacrosTools/archive/refs/tags/v2.12.tar.gz
Author: Hector Prats
Author-email: hpratsgarcia@gmail.com
Keywords: python,chemistry,KMC,ZACROS
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pandas
Requires-Dist: scipy
Provides-Extra: dev
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Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: codecov; extra == "dev"
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<p align="center">
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</p>

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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>

## Key Features

- **Automatize the creation of Zacros input files**
- **Perform scans over different pressures and temperatures**
- **Quickly read, analyze, and process Zacros output files**
- **Easily plot heatmaps from the simulation results**
- **Extensive documentation with detailed examples to help users get started**

## 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/)**

Alternatively, the latest development version can be installed from GitHub as follows:

```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).

## What's next

We plan to continue improving ZacrosTools with additional features, optimizations, and support for more advanced Zacros functionalities. Contributions are welcome!

## 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)

## Acknowledgements

- **Zeyu Wu** 
