Metadata-Version: 2.1
Name: ai2-kit
Version: 0.9.2
Summary: 
Author: weihong.xu
Author-email: xuweihong.cn@gmail.com
Requires-Python: >=3.8,<4.0
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: allpairspy (>=2.5.0,<3.0.0)
Requires-Dist: asaplib (>=0.0.2,<0.0.3)
Requires-Dist: ase (>=3.22.1,<4.0.0)
Requires-Dist: cloudpickle (>=2.2.0,<3.0.0)
Requires-Dist: dpdata (>=0.2.16,<0.3.0)
Requires-Dist: dscribe (==1.2.2)
Requires-Dist: fabric (>=2.7.1,<3.0.0)
Requires-Dist: fire (>=0.5.0,<0.6.0)
Requires-Dist: invoke (>=1.7.3,<2.0.0)
Requires-Dist: joblib (>=1.2.0,<2.0.0)
Requires-Dist: mdanalysis (>=2.4.3,<3.0.0)
Requires-Dist: pandas (>=1.5.3,<2.0.0)
Requires-Dist: pydantic (>=1.10.2,<2.0.0)
Requires-Dist: pymatgen (>=2023.2.22,<2024.0.0)
Requires-Dist: ruamel-yaml (>=0.17.21,<0.18.0)
Requires-Dist: shortuuid (>=1.0.11,<2.0.0)
Requires-Dist: tabulate (>=0.9.0,<0.10.0)
Description-Content-Type: text/markdown

# ai<sup>2</sup>-kit

[![PyPI version](https://badge.fury.io/py/ai2-kit.svg)](https://badge.fury.io/py/ai2-kit)
[![PyPI - Downloads](https://img.shields.io/pypi/dm/ai2-kit)](https://pypi.org/project/ai2-kit/)
[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/ai2-kit)](https://pypi.org/project/ai2-kit/)


A toolkit featured _**a**rtificial **i**ntelligence × **a**b **i**nitio_ for computational chemistry research.

*Please be advised that `ai2-kit` is still under heavy development and you should expect things to change often. We encourage people to play and explore with `ai2-kit`, and stay tuned with us for more features to come.*


## Feature Highlights
* Collection of tools to facilitate the development of automated workflows for computational chemistry research.
* Utilities to execute and manage jobs in local or remote HPC job scheduler.
* Utilities to simplified automated workflows development with reusable components. 

## Installation

You can use the following command to install `ai2-kit`:

```bash
pip install ai2-kit  

ai2-kit --help
```

If you want to run `ai2-kit` from source, you can run the following commands in the project folder:

```bash
pip install poetry
poetry install

./ai2-kit --help
```
Note that instead of running global `ai2-kit` command, you should run `./ai2-kit` to run the command from source on Linux/MacOS or `.\ai2-kit.ps1` on Windows.

## Manuals
### Featuring Tools
* [ai2-cat](doc/manual/ai2cat.md): A toolkit for dynamic catalysis researching.

### Domain Specific Tools
* [Proton Transfer Analysis Toolkit](doc/manual/proton-transfer.md)
* [CLL MLP Training Workflow](doc/manual/cll-workflow.md) ([zh](doc/manual/cll-workflow.zh.md))
* [FEP MLP Training Workflow](doc/manual/fep-workflow.md)

### Build-in Functionalities
* [Checkpoint Mechanism](doc/manual/checkpoint.md)
* [HPC Executor Introduction](doc/manual//hpc-executor.md) ([zh](doc/manual/hpc-executor.zh.md))
* [ASE Toolkit](doc/manual/ase.md)
* [dpdata Toolkit](doc/manual/dpdata.md)
* [Tips](doc/manual/tips.md)


## Acknowledgement
This project is inspired by and built upon the following projects:
* [dpgen](https://github.com/deepmodeling/dpgen/tree/master/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.
