Overview of Bader App¶

About¶

Bader Charge Analysis ("Bader" for short) is a technique for partitioning charge density to predict oxidation states. This module is specifically tailored for the Henkelman Group's code that performs this analysis. You can access their open-source code here.

Meanwhile, Simmate's Bader app builds workflows and utilities on top of the Bader code from the Henkelman Lab. Typically, other workflows oversee the execution of the workflows registered in this app. For example, workflows in the Warren Lab app combine Bader, VASP, and rational settings. Hence, beginners are recommended to start with other apps.

Installation¶

Add bader to the list of installed Simmate apps with:
```
simmate config add bader
```
Make sure you have the Bader command installed using one of two options:
- (for beginners) Install Docker-Desktop. Then run the following command:
```
simmate config update "bader.docker.enable=True"
```
- (for experts) Install Bader using offical guides and make sure bader is in the path
Ensure everything is configured correctly:
```
simmate config test bader
```

Helpful Resources¶

Bader Website (includes documentation and guide)