The Warren Lab Application¶
The current maintainer of this application is Sam Weaver
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.
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.).
warren_lab(and it's dependencies) to the list of installed Simmate apps with:
simmate config add warren_lab
For Bader & BadELF workflows, make sure you have the Bader command (from the Henkleman group) installed using one of two options:
For VASP workflows, make sure you have the
vasp_stdcommand 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"
VASP is a commercial software, so we cannot provide Docker images for it. This is why you must provide a private image via
(for experts) Install VASP using offical guides and make sure
vasp_stdis in the path
Update your database to include custom tables from the app:
simmate database update
Ensure everything is configured correctly:
simmate config test warren_lab
VASP (Static Energy)¶