The BaderKit Application¶

Note

The current maintainer of this application is Sam Weaver

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 BaderKit python package. BaderKit is also the home repository for the BadELF method as well as several tools for analyzing the electron localization function (ELF).

Simmate's Baderkit app builds workflows and utilities on top of the BaderKit code. Typically, other workflows oversee the execution of the workflows registered in this app. For example, workflows in the Warren Lab app combine VASP, BaderKit and rational settings. If you are here, you are most likely also interested in automating Bader or BadELF analysis, and should either use the presets in the Warren Lab app or build out your own workflows staging DFT into your desired analysis.

In addition to the parameters presented by simmates documentation, any parameter used in the underlying BaderKit classes can also be set by using extra keyword arguments in the .run method of any workflow in this app. For information on the available paramaters, see the BaderKit Docs

Installation¶

Add baderkit to the list of installed Simmate apps with:
```
simmate config add baderkit
```
Make sure you have the baderkit package installed in the same environment as Simmate. For help, see the the BaderKit Docs
Update your database to include custom tables from the app:
```
simmate database update
```
Ensure everything is configured correctly:
```
simmate config test baderkit
```

Included Workflows¶

Bader¶

bader.baderkit.bader

BadELF¶

badelf.baderkit.badelf
badelf.baderkit.spin-badelf

ElfLabeler¶

elf-analysis.baderkit.elf-analysis
elf-analysis.baderkit.spin-elf-analysis