This repository has been archived by the owner on Mar 29, 2024. It is now read-only.

VASP Utils

A set of scripts and functions I used to manage vasp calculations on our cluster

See it in binder

Dependencies

jupyter/jupyterhub
ase
vasp (to handle the job queuing in the cluster)
nglview (for visualization)

vasp_utils.py

helper functions to visualize and setup calculations

vasp_script.sh

queue script for Gridengine,