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The Warren Lab Application

Note

The current maintainer of this application is Sam Weaver

About

The Warren Lab App is a product of Scott Warren's Materials Discovery Lab at the University of North Carolina (Chapel Hill). Our lab focuses on electrides, fluoride-ion batteries, and 2D materials.

The Warren Lab application incorporates workflows for our lab's preferred DFT settings and common analyses. Registering this app will introduce numerous new workflow presets that build on several other apps (VASP, Bader, BadELF, etc.).

Installation

  1. Add warren_lab (and it's dependencies) to the list of installed Simmate apps with: 

    simmate config add warren_lab

  2. For Bader & BadELF workflows, make sure you have the Bader command (from the Henkleman group) 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

  3. For VASP workflows, make sure you have the vasp_std command installed using one of two options:

    • (for beginners) Install Docker-Desktop. Then run the following commands: 

      simmate config update "vasp.docker.enable=True"
simmate config update "vasp.docker.image=example.com:vasp/latest"

      Danger

      VASP is a commercial software, so we cannot provide Docker images for it. This is why you must provide a private image via image=example.com:vasp/latest.

    • (for experts) Install VASP using offical guides and make sure vasp_std is in the path

  4. Update your database to include custom tables from the app: 

    simmate database update

  5. Ensure everything is configured correctly: 

    simmate config test warren_lab

Included Workflows

VASP (Relaxation)

relaxation.vasp.warren-lab-hse
relaxation.vasp.warren-lab-hse-with-wavecar
relaxation.vasp.warren-lab-hsesol
relaxation.vasp.warren-lab-pbe
relaxation.vasp.warren-lab-pbe-metal
relaxation.vasp.warren-lab-pbe-with-wavecar
relaxation.vasp.warren-lab-pbesol
relaxation.vasp.warren-lab-scan

VASP (Static Energy)

static-energy.vasp.warren-lab-hse
static-energy.vasp.warren-lab-hsesol
static-energy.vasp.warren-lab-pbe
static-energy.vasp.warren-lab-pbe-metal
static-energy.vasp.warren-lab-pbesol
static-energy.vasp.warren-lab-prebadelf-hse
static-energy.vasp.warren-lab-prebadelf-pbesol
static-energy.vasp.warren-lab-scan

BadELF

bad-elf-analysis.badelf.badelf-pbesol

Helpful Resources