AiiDA WorkGraph

AiiDA-WorkGraph is a powerful Python library built on the AiiDA framework, designed to streamline the creation, management, and execution of scientific workflows. It combines an intuitive, Pythonic interface with robust data provenance, high-throughput capabilities, and remote execution for scalable, reproducible research.

Why Choose AiiDA-WorkGraph?

AiiDA-WorkGraph empowers researchers and developers to build complex workflows with ease, offering:

  • Pythonic workflow design: Define workflows using familiar Python functions and decorators, perfect for beginners and experts alike.

  • Remote & Parallel Execution: Run tasks on remote machines and execute multiple tasks concurrently without complex coding.

  • Data provenance: Automatically track data and processes for full reproducibility and traceability.

  • Dynamic control Flow: Adapt workflows dynamically with If, While, and For constructs for flexible logic.

  • High-throughput computing: Efficiently manage thousands of tasks for large-scale simulations.

  • Checkpointing & error handling: Resume workflows from checkpoints and recover from failures seamlessly.

  • Reusable components: Create modular, reusable tasks to integrate into larger workflows.

  • Interactive GUI: Visualize and manage workflows through a user-friendly graphical interface.

  • Node-graph programming: Build workflows by connecting task inputs and outputs, enabling easy modification and extension.

Sections

Overview

Overview of AiiDA WorkGraph, its features, and benefits.

Quick Start

A quick start guide to get you up and running with AiiDA WorkGraph.

Installation

Installation instructions for AiiDA WorkGraph.

Tutorials

A step-by-step guide to creating a real-world workflow using AiiDA WorkGraph.

HowTos

How-to guides for AiiDA WorkGraph.

Concepts

Concepts and terminologies used in AiiDA WorkGraph.

GUI

Interactive GUI and job menagement of WorkGraph.

Advanced topics

Advanced usage of AiiDA WorkGraph.

Migrating from AiiDA Core to Workgraph

Transition your existing workflows from AiiDA Core to the AiiDA Workgraph

Development

Development guide for AiiDA WorkGraph.