Welcome to the Warren Lab's extension app for

PLEASE NOTE: We are aware that most people interested in this package are here for the BadELF algorithm published in JACS (https://doi.org/10.1021/jacs.3c10876). As of January 2026 we have moved the core functionality of BadELF to the BaderKit package and made significant updates to improve speed and memory usage. To install the most up-to-date version of BadELF, follow the instructions in the BaderKit documenation. We have also developed workflows similar to those in this repo which are now located in the Simmate package. If you still wish to use this original repo, follow the instructions under "Installation of the Warren Lab Extension"

Installation of the Warren Lab Extension

Requirements

1. This extension is built off of Simmate. In order to use it you must have the base Simmate package installed. The current version is built on top of Simmate 0.13.2 and does not work with the most up-to-date version of Simmate. Tutorials for simmate can be found here.
2. To use the BadELF algorithm, you must have the Henkelman group's Bader software installed.
3. For full functionality, you must have the Vienna Ab-Initio Simulation Package installed.

How to Install

1. If you don't already have Simmate installed, follow the instructions to install Simmate

conda create -n my_env -c conda-forge python=3.11 simmate=0.13.2
conda activate my_env
simmate database reset

2. Install the warrenapp using pip

pip install warrenapp

3. Register the warrenapp with simmate by adding - warrenapp.apps.SimmateWarrenConfig to ~/Home/simmate/my_env-apps.yaml
4. Update your database to include custom tables from the warrenapp

simmate database update