AutoSteper 1.3.1

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.

Overview of the Stepwise model.

Demonstration of core functions could be found in ./tests.

Documentation could be found in ./doc.

Install

1. Enumeration

AutoSteper relies on OpenSource projects FullereneDataParser and usenauty to properly enumerate non-isomorphic addition patterns.

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 is a lightweight tool to enumerate non-isomorphic addition patterns with nauty algorithm. The original project is in 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 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. The cmake version need to be 3.1 or higher. There are two pre-compiled releases for Windows and Linux platform in usenauty, 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]