Metadata-Version: 2.1
Name: cat-scaling
Version: 2024.3.1b0
Summary: Build Catalysts Adsorption Energy Scaling Relations
Author-email: "Haoyu(Daniel) Yang" <yanghaoyu97@outlook.com>
License: MIT License
        
        Copyright (c) 2024 Haoyu (Daniel)
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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Project-URL: Homepage, https://github.com/DanielYang59/cat-scaling
Keywords: catalysts,adsorption-energy,scaling-relations
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: scikit_learn
Requires-Dist: matplotlib
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: pre-commit; extra == "dev"
Requires-Dist: black; extra == "dev"
Requires-Dist: isort; extra == "dev"
Requires-Dist: bumpver; extra == "dev"

# `cat-scaling` - Build Scaling Relations for Catalysts

[![codecov](https://codecov.io/gh/DanielYang59/cat-scaling/graph/badge.svg?token=QZCC05D7L4)](https://codecov.io/gh/DanielYang59/cat-scaling)

> [!WARNING]
> Results generated using this code have not undergone thorough validation.\
> Any assistance in verifying the results would be greatly appreciated.

> [!WARNING]
> This project is currently in its initial stages and is being actively updated.\
> Various parts might be missing, and frequent (breaking) changes are expected.

`cat-scaling` is a handy package for building [catalysts scaling relations](https://pubs.acs.org/doi/10.1021/jz201461p) and visualizing the results with volcano plots.

## Documentation

The documentation is currently under development. Thank you for your patience.

## Example

You can find examples in the `examples` directory of this repository:
- [Traditional(Single Descriptor) Builder](./examples/traditional.ipynb).

- (In progress)[Adaptive Builder](./examples/adaptive.ipynb)

## License

`cat-scaling` is licensed under the [MIT license](./LICENSE)
