Welcome to SimStack’s documentation!


The SimStack workflow framework is based on a client-server concept connected via SSH command.

Unlocking the secrets of materials through computational simulations is an exciting journey that brings together the knowledge of physics, materials science, chemistry, mechanical engineering, mathematics, and computer science. While new simulation methods can be time-consuming and require a deep understanding of physical and chemical concepts, a few key parameters are often enough to transfer an established protocol from pre-existing code to a slightly different problem. However, this transferability is only sometimes considered during the development phase. But don’t worry! The SimStack workflow framework is here to help, making simulation protocols more reusable, reproducible, flexible, and transferable. This new way dramatically reduces the time and effort required to set up a new or existing workflow and simplifies the complexity of high-performance computing resources, enabling you to quickly prototype complex multiscale workflows for materials design in your scientific simulation solutions. Welcome to the wonderful world of SimStack!

By running our tutorials, we hope to guide you through the features of SimStack in a variety of WaNos to build simple workflows and demonstrate the concepts of reusability, reproducibility, transferability, and flexibility that underpin the workflow philosophy! Let’s get started!

Installation & Configuration

Contact & Citing

This document was generated Feb 08, 2024.