Metadata-Version: 2.4
Name: kimmdy-hat
Version: 1.2.0
Summary: Hydrogen Atom Transfer Plugin for KIMMDY
Author-email: Kai Riedmiller <kai.riedmiller@h-its.org>
License-Expression: GPL-3.0-or-later
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: <3.12,>=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: numpy<1.24
Requires-Dist: kgcnn==2.1.0
Requires-Dist: MDAnalysis>=2.5.0
Requires-Dist: tensorflow[and-cuda]<2.16
Requires-Dist: kimmdy
Requires-Dist: certifi>=2025.6.15
Provides-Extra: grappa
Requires-Dist: kimmdy-grappa; extra == "grappa"
Requires-Dist: grappa-ff; extra == "grappa"
Requires-Dist: torch; extra == "grappa"
Dynamic: license-file

# HAT reaction plugin

## Introduction

Plugin for KIMMDY to perform hydrogen atom transfer reactions. Loads a trained tensorflow model to predict energy barriers.

## Installation

* Download
* `pip install -e ./`  or for development: `pip install -r requirements.txt`
* Lint with black







