Overview

Take your VASP usage to the next level! No more collections of obscure bash scripts, no sed/awk-one liners, and no more wrestling with SLURM/Torque. Keep it simple and pythonic, keep it _storq_.

storq consists of an advanced ASE calculator for VASP and a command line tool that helps with configuration and provides utility functions.

The goal of the calculator is to implement some heavy work-flow optimizations that greatly reduce the overhead of your day-to-day VASP calculations and provides a more customizable and modular approach compared to your typical collection of bash scripts and “sed/awk one-liners”.

The project started out as a fork of John Kitchin’s alternative ASE Vasp calculator.

Selected features

  • VASP input files are generated for you based on the calculator settings.
  • Automatic submission of jobs on cluster, works out of the box for SLURM and can be configured to work with an arbitrary resource manager.
  • Easy installation through pip automated configuration for cluster environments.
  • Command-line tool with features such as calculation diagnostics and easy access to template scripts.
  • Extensive list of post-processing methods.
  • Different levels of convergence checks and restart options.
  • Succesive unit cell relaxations via the relax method.
  • A large set of qualtiy of life tools for archiving, backup, database management and more.
  • Validation of the calculator keywords, including INCAR tags.