Welcome to DeWorks

DeWorks is a lightweight, structured framework for managing computational materials workflows. It brings together material metadata, automated calculation processes, property extraction, and project-level orchestration into a single, coherent system.

Whether you are running density-functional theory, force-field simulations, or machine-learning-based relaxations, DeWorks provides:

• a consistent schema for materials and computed properties

• automated job creation, submission, tracking, and retrieval

• transparent storage of results and full calculation history

• flexible integration with local and remote compute resources

DeWorks aims to make complex workflows easier to manage, more reproducible, and more maintainable across large collections of materials.

Quick Links

1. Get Started

   • Why use DeWorks
   • Installation
   • License

2. API Documentation

   • Overview
   • Cluster:
     • Cluster Setup
   • Materials:
     • Material Records
     • Material Info
   • Calculations:
     • Process
   • Property:
     • PROPERTY
   • Schema:
     • Project
     • Record
     • Info
3. Internals
   • Architecture
   • Dependencies