Basic Usage¶

Classes in BaderKit are constructed to follow the same usage pattern. Though we only show an example for using the Bader method here, other methods such as the Badelf or ElfRadii methods can be used in much the same way. For more examples see our Tutorials.

PythonCommand LineGUI

Import the Bader class.
```
from baderkit import Bader
```

Use the Bader class' from_dynamic method to read a CHGCAR or cube file.

# instantiate the class
bader = Bader.from_dynamic("path/to/charge_file")

Call your desired property

charges = bader.atom_charges

You should see an output similar to this:

2026-03-10 11:33:36 INFO     Beginning Bader Algorithm Using 'weight' Method
2026-03-10 11:33:37 INFO     Initializing Labels
                    INFO     Initialization Complete
                    INFO     Time: 0.29
                    INFO     Sorting Reference Data
                    INFO     Assigning Charges and Volumes
                    INFO     Combining Low-Persistence Basins
                    INFO     Refining Maxima
2026-03-10 11:33:38 INFO     Bader Algorithm Complete
                    INFO     Time: 1.38
                    INFO     Assigning Atom Properties
                    INFO     Atom Assignment Finished
                    INFO     Time: 0.0

Try printing some information.
```
print(atom_charges)
```
This should show something like the following:
```
[18.99905303 18.99905303 19.00088048 19.00088048]
```
For details on available properties, see the API reference.
We can also write a summary of results to file.
```
bader.write_json("bader.json")
```

Tip

After creating a Bader class object, it doesn't matter what order you call properties, summaries, or write methods in. BaderKit calculates properties/results only when they are needed and caches them.

Activate your environment with BaderKit installed. If you are not using an environment manager, skip to step 2.
```
conda activate my_env
```
Navigate to the directory with your charge density file.
```
cd /path/to/directory
```
Run the bader analysis. Replace 'chargefile' with the name of your file.
```
baderkit bader chargefile
```

You should see an output similar to this:

2026-03-10 11:24:50 INFO     Loading CHGCAR
                    INFO     Time: 0.06
                    INFO     Data type set as charge from data range
                    INFO     Beginning Bader Algorithm Using 'weight' Method
2026-03-10 11:24:51 INFO     Initializing Labels
                    INFO     Initialization Complete
                    INFO     Time: 0.14
                    INFO     Sorting Reference Data
                    INFO     Assigning Charges and Volumes
                    INFO     Combining Low-Persistence Basins
2026-03-10 11:24:53 INFO     Refining Maxima
                    INFO     Bader Algorithm Complete
                    INFO     Time: 2.75
                    INFO     Assigning Atom Properties
                    INFO     Atom Assignment Finished
                    INFO     Time: 0.01

A summary of all properties will be written to bader.json.

Additional arguments and options can be viewed by running the help command.

baderkit --help

Tip

Other methods (e.g. BadELF, ElfRadii, etc.) can be used from the CLI using the same pattern

baderkit methodname chargefile referencefile

Activate your environment with BaderKit installed. If you are not using an environment manager, skip to step 2.
```
conda activate my_env
```
Launch the GUI Applitcation
```
baderkit gui
```