Introduction

BaderKit is a python package providing tools for calculating atomic charges using principles from Bader's Quantum Theory of Atoms in Molecules. The project has expanded to include methods for analyzing the Electron Localization Function. For more information on the core classes of the package, see their quick-start pages:

• Bader
• BadELF
• ElfLabeler

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Installation

conda (recommended)pipGUI App (Optional)

If you haven't already, install a conda environment manager such as Anaconda.

1. Create a conda environment using the following command in your terminal. Replace my_env with whatever name you prefer.

   conda create -n my_env
   

2. Activate your environment.

   conda activate my_env
   

3. Install BaderKit.

   conda install -c conda-forge baderkit
   

4. Confirm the install by running the help command.

   baderkit --help
   

We generally recommend using a virtual environment manager such as Anaconda or venv to keep your Python work environments isolated. If you don't want to, you can still use pip so long as Python is installed.

1. Install BaderKit with the following command in your terminal.

   pip install baderkit
   

2. Confirm the install by running the help command

   baderkit --help
   

In addition to the core package, there is an optional GUI feature which allows for easy viewing and plotting of results. This requires extra dependencies which can be installed through pip.

pip install baderkit[gui]

Note

This is kept as optional as the GUI requires significantly more dependencies than the base app. Unfortunately, this means conda cannot be used, as it does not allow for optional dependencies.