Installation

uv (recommended)condapipGUI App (Optional)

If you haven't already, visit the uv installation page and follow the instructions for your operating system.

Create a virtual environment. Replace my_env with whatever name you prefer.
```
uv venv my_env
```

Activate your environment.

source my_env/bin/activate  # On Windows use: my_env\Scripts\activate

Install BaderKit
```
uv pip install baderkit
```
Confirm the install by running the help command.
```
baderkit --help
```

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

Create a conda environment using the following command in your terminal. Replace my_env with whatever name you prefer.
```
conda create -n my_env
```
Activate your environment.
```
conda activate my_env
```
Install BaderKit.
```
conda install -c conda-forge baderkit
```
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.

Install BaderKit with the following command in your terminal.
```
pip install baderkit
```
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.

uvpip

uv pip install baderkit[gui]

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.