Metadata-Version: 2.1
Name: catflow
Version: 0.4.0
Summary: Analyzing tool for deep learning based chemical research.
Home-page: https://github.com/cloudac7/catflow
License: Apache-2.0
Author: Cloudac7
Author-email: scottryuu@outlook.com
Requires-Python: >=3.8,<3.12
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: ai2-kit (>=0.9.0)
Requires-Dist: ase (>=3.21.1,<4.0.0)
Requires-Dist: dscribe (>=1.2.2,<2.0.0)
Requires-Dist: matplotlib (>=3.7.1,<4.0.0)
Requires-Dist: mdanalysis (>=2.2,<3.0)
Requires-Dist: numpy (>=1.18,<1.24)
Requires-Dist: pandas (>=1.3.3,<2.0.0)
Requires-Dist: pymatgen (>=2023.5.10,<2024.0.0)
Requires-Dist: scipy (>=1.10.1,<2.0.0)
Requires-Dist: seaborn (>=0.12.2,<0.13.0)
Project-URL: Repository, https://github.com/cloudac7/catflow
Description-Content-Type: text/markdown

# CatFlow

[![Python package](https://github.com/Cloudac7/CatFlow/actions/workflows/ci.yml/badge.svg)](https://github.com/Cloudac7/CatFlow/actions/workflows/ci.yml)
[![Coverage Status](https://coveralls.io/repos/github/Cloudac7/CatFlow/badge.svg?branch=master)](https://coveralls.io/github/Cloudac7/CatFlow?branch=master)


Machine learning aided catalysis reaction free energy calculation and post-analysis workflow, thus, analyzer for catalysis.

As is known to all, cat is fluid and thus cat flows. 🐱

> Former Miko-Analyzer

## Installation

To install, clone the repository:

```
git clone https://github.com/cloudac7/catflow.git
```

and then install with `pip`:

```
cd catflow
pip install .
```

## Acknowledgement
This project is inspired by and built upon the following projects:
- [ai2-kit](https://github.com/chenggroup/ai2-kit): A toolkit featured artificial intelligence × ab initio for computational chemistry research.
- [DP-GEN](https://github.com/deepmodeling/dpgen): A concurrent learning platform for the generation of reliable deep learning based potential energy models.
- [ASE](https://wiki.fysik.dtu.dk/ase/): Atomic Simulation Environment.
- [DPDispatcher](https://github.com/deepmodeling/dpdispatcher): Generate and submit HPC jobs.
- [Metadynminer](https://github.com/spiwokv/metadynminer): Reading, analysis and visualization of metadynamics HILLS files produced by Plumed. As well as its Python implementation [Metadynminer.py](https://github.com/Jan8be/metadynminer.py).
- [stringmethod](https://github.com/apallath/stringmethod): Python implementation of the string method to compute the minimum energy path.

