This repository corresponds to the paper Groupy: An open-source toolkit for molecular simulation and property calculation

Install

Download the source code:

git clone https://github.com/47-5/Groupy.git

One may create an environment using Anaconda:

conda create -n groupy_env python=3.10

conda activate groupy_env

Install:

pip install .\Groupy\dist\groupy-3.0.0.tar.gz

conda install -c conda-forge openbabel(Do not use pip install openbabel )

Then one can enter Groupy in terminal to start the Groupy.

Manual and Documention

The user manual is in the manual folder, and the API documentation can be found in the doc folder.

Known limitation

when calculating properties of molecules, simultaneous type parameters may lead to some mistake results, so we set the default parameter type is stepwise