Metadata-Version: 2.1
Name: HTMACat
Version: 1.0.4
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, Bin Shan
Author-email: bshan@mail.hust.edu.cn
License: GPLv3
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, <3.10
Requires-Dist: ase (>=3.19)
Requires-Dist: numpy (>=1.20.0)
Requires-Dist: networkx (>=2.1)
Requires-Dist: scipy (>=0.1)
Requires-Dist: spglib (>=0.1)
Requires-Dist: ruamel.yaml (>0.15)
Requires-Dist: rdkit (>=2022.3.3)
Requires-Dist: typer[all] (>=0.6)

This kit 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.


