Metadata-Version: 2.1
Name: HTMACat
Version: 1.0.5
Summary: A high-throughput modeling, calculation, and analysis framework for catalytic reaction processes.
Home-page: https://stanfordbshan.github.io/HTMACat-kit/
Author: Jiaqiang Yang, Feifeng Wu, Zhaojie Wang, Yuxiao Lan, Haojie Li, Zhang Liu, Zhihong Zhang, Bin Shan*
Author-email: bshan@mail.hust.edu.cn
License: GPLv3
Description: <div align="center">
        
        # HTMACat-Kit
        
        [![python](https://img.shields.io/badge/Python-3.6--3.9-brightgreen)](https://www.python.org/)
        [![MDNM](https://img.shields.io/badge/MDNM-%40HUST-orange)](http://www.materialssimulation.com/)
        ![license](https://img.shields.io/badge/license-GPLv3-brightgreen)
        [![PRs](https://img.shields.io/badge/PRs-welcome-brightgreen.svg)](https://github.com/stanfordbshan/HTMACat-kit/pulls)
        [![contributors](https://img.shields.io/badge/contributors-6-brightgreen)](https://github.com/stanfordbshan/HTMACat-kit/graphs/contributors)
        
        </div>
        
        <br>
        
        ## 📌 1. Introduction
        
        <p align="justify"> A high-throughput modeling, calculation, and analysis framework for catalytic reaction processes, it provides key tools for high-throughput design and screening of catalytic materials. The software mainly includes functional modules such as surface structure analysis and information extraction, catalytic surface and various adsorption model construction, automatic construction of primitive reaction processes, automatic extraction of computational data and automatic extraction and construction of descriptors.The software can perform the following computational workflows: adsorption energy calculation and analysis workflow, primitive reaction calculation and analysis workflow, high throughput
        calculation and automated analysis of adsorption energy and reaction potential of catalytic primitive reaction
        processes, etc. </p>
        
        ## 🚀 2. Installation Guide
        
        ### 2.1 Environment
        
        ```requirements.txt
        Python >= 3.6, <=3.9
        ase >= 3.19
        numpy >= 1.20.0
        networkx >=2.1
        scipy >= 0.1
        spglib >= 0.1
        ruamel.yaml > 0.15
        rdkit >= 2022.3.3
        typer[all] >= 0.6
        scikit-learn >= 1.0.1
        ```
        
        ### 2.2  Installation
        
        Install from PyPI
        
        ```bash
        pip install HTMACat
        ```
        
        or install from source code
        
        ```bash
        # master branch
        pip install -U git+https://github.com/stanfordbshan/HTMACat-kit.git@master
        # or dev branch
        pip install -U git+https://github.com/stanfordbshan/HTMACat-kit.git@dev
        ```
        
        ## ⚡ 3. Getting started
        
        Please Visit [HTMACat-kit’s documentation](https://stanfordbshan.github.io/HTMACat-kit/) for more information.
        
        ## ❤️ Author
        
        - Jiaqiang Yang email:[jqyang_hust@hust.edu.cn](mailto:jqyang_hust@hust.edu.cn)
        - Feifeng Wu email:[wufeifeng_hust@163.com](wufeifeng_hust@163.com)
        - Bin Shan email:[bshan@mail.hust.edu.cn](bshan@mail.hust.edu.cn)
        - Zhaojie Wang email:[yczgwangzhaojie@163.com](yczgwangzhaojie@163.com)
        - Yuxiao Lan email:[husterlanxxt@163.com](husterlanxxt@163.com)
        - Haojie Li email:[1197946404@qq.com](1197946404@qq.com)
        - Zhang Liu email:[zhangliu@hust.edu.cn](zhangliu@hust.edu.cn)
        - Zhihong Zhang email:[zhihongzh_chem@126.com](zhihongzh_chem@126.com)
        
        ## 🐤 Links
        
        - Materials Design and Nano-Manufacturing Center@HUST:http://www.materialssimulation.com/
        - Pypi homepage for HTMACat project:https://pypi.org/project/HTMACat/
        - HTMACat-kit’s documentation:https://stanfordbshan.github.io/HTMACat-kit/
        
Keywords: high-throughput,python,catalysis,modeling
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
