In order to use this code library locally, simply download the project from GitHub, and place it into the location of your choice. The only folder required in order to properly use the library is the Comp_Chem_Package folder. The other folders and files are sample notebooks and code that are not needed for leveraging the library's functionality.

Once the package has been downloaded, make note of the Comp_Chem_Package folder address, as you will be using it later to set up your notebooks. You will also need an installation of Jupyter, either Jupyter Notebook or Jupyter Lab will sufice. Although you can certainly write code for the library outside of Jupyter, the library is designed to work directly with Jupyter and certain features and graphs may not function correctly if used outside of Jupyter. Here is the link to Jupyter's website.

To begin using the library, create a new notebook using your Jupyter setup. Add the following lines of code to the top of your notebook in order to begin importing functionality from the library into your notebook, making sure to replace the "Path" string with the path of your Comp_Chem_Package folder from the above section:

import sys
if("win" in sys.platform):
    sys.path.append(".\\Comp_Chem_Package")
else: 
    sys.path.append("./Comp_Chem_Package")

Run this cell to ensure that no errors arise, and from there you are now able to make import calls to the library and begin to use its functionality! Check out the other portions of the documentation in the sidebar to the right to learn how to use the various parts of the library, also see the "Comp Chem Package Example.ipynb" notebook in the CatLab_CompChem folder to view the documentation in action.