Metadata-Version: 2.4
Name: dynx
Version: 0.0.2
Summary: Adaptive dynamic kinetic monte carlo simulation & automatic exploration of chemical reaction networks
Author: Jun Luo
Project-URL: Homepage, https://gitee.com/aicatal/DynX/tree/v2.0/
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Dynamic: license-file



<p align="center">
  <img src="./logo.png" alt="logo" width="50%" height="50%"> 
</p>

# <center> DynX : Extending Time and Spatial Scale of Dynamics Simulations <center>

On-the-fly KMC simulation software based on [ASE](https://wiki.fysik.dtu.dk/ase/index.html) (Atomic Simulation Environment) providing automation saddle searching capabilities. Enable Extending Time and Spatial Scale of Dynamics Simulations. 

## Features
* Based on the ASE package, supports different calculators.
* Allow for automated batch calculations of transition state searching.
* Main feature: on-the-fly KMC simulation, hyperdynamics...


## Installation
```shell
$ pip install dynx
```

### Requirements

|  Package  | version |
|  ----  | ----  |
| [Python](https://www.python.org/) | >=     3.8 |
| [ase](https://wiki.fysik.dtu.dk/ase/index.html)|>=     3.18.0|
| [lammps](https://docs.lammps.org/Install_conda.html) |optional|


 ### From Source

```shell
$ git clone --recursive git@gitlab.com:ai-ltdynamics/DynX.git
$ cd DynX 
$ pip install .
```


## Usage
Go to examples/xxx and simply type
```shell
$ dynx run
```

Clean the dynx output, please type
```shell
$ dynx clear
```
