AutoSteper 1.1.9

Automated Stepwise Addition Procedure for Extrafullerene.

# AutoSteper Automated Stepwise Addition Procedure for Extrafullerene.

A detailed description could be found in the article: Exploring exohedral functionalization of fullerene with Automation and Neural Network Potential. 

<center>Overview of the Stepwise model.</center>

Demonstration of core functions could be found in ./tests. (Some test files are squeezed to minimize the project size. This issue will be addressed very soon)

Documentation could be found in ./doc.

## Install

### 1. Enumeration

AutoSteper relies on OpenSource projects [FullereneDataParser](https://github.com/XJTU-ICP/FullereneDataParser) and [usenauty](https://github.com/Franklalalala/usenauty) to properly enumerate non-isomorphic addition patterns.

[FullereneDataParser](https://github.com/XJTU-ICP/FullereneDataParser) is an excellent python package to handle fullerene-related research problems, this project utilizes it to convert 3D coordinates to graph6str format. For install:

` git clone https://github.com/XJTU-ICP/FullereneDataParser cd FullereneDataParser pip install . `

[usenauty](https://github.com/Franklalalala/usenauty) is a lightweight tool to enumerate non-isomorphic addition patterns with [nauty](https://doi.org/10.1016/j.cpc.2020.107206) algorithm. The original project is in [usenauty](https://github.com/saltball/usenauty), here we employ a branch version of it. For install:

` git clone https://github.com/Franklalalala/usenauty cd usenauty mkdir build cd build cmake .. -G "Unix Makefiles" make `

Note: The [CXX standard](https://en.wikipedia.org/wiki/C%2B%2B17) is set to be 17, which means the gcc version need to be 8 or higher, or a higher version of IDE, such as [Visual Studio 2017](https://en.wikipedia.org/wiki/Microsoft_Visual_Studio#2017). The cmake version need to be 3.1 or higher. There are two pre-compiled releases for Windows and Linux platform, respectively.

The absolute path of compiled cagesearch file corresponds to the gen_core_path button in generator module.

### 2. Main project

To install the main project:

` pip install AutoSteper `

To install from source code:

` git clone https://github.com/Franklalalala/AutoSteper cd AutoSteper pip install . `

## Note

Issues are welcomed if you have any questions.

Contact me: [e-mail]