Welcome to AiiDA WorkGraph’s documentation!

Provides the third workflow component: WorkGraph, to design flexible node-based workflows using AiiDA.

In AiiDA, there are two workflow components: workfunction and WorkChain. Workfunction is easy to implement but it does not support automatic checkpointing, which is important for long-running calculations. Workchain supports automatic checkpointing but it is difficult to implement and also not as flexible as the workfunction. AiiDA-WorkGraph provides the third component: WorkGraph. It is easy to implement and supports automatic checkpointing. It is also flexible and can be used to design complex workflows.

Here is a detailed comparison between the WorkGraph with two AiiDA built-in workflow components. Check this blog post for more details.

Aspect	WorkFunction	WorkChain	WorkGraph
Use Case	Short-running jobs	Long-running jobs	Long-running jobs
Checkpointing	No	Yes	Yes
Execution order	Sequential	Hybrid Sequential-Parallel	Directed Acyclic Graph
Non-blocking	No	Yes	Yes
Implementation	Easy	Difficult	Easy
Dynamic	No	No	Yes
Ready to Use	Yes	Need PYTHONPATH	Yes
Subprocesses Handling	No	Launches & waits	Launches & waits
Flow Control	All	if, while	if, while, match
Termination	Hard exit	ExitCode	ExitCode
Data Passing	Direct passing	Context	Link & Context
Output Recording	Limited support	Out & validates	Out
Port Exposing	Limited support	Manual & automatic	Manual

Contents:

• Quick Start
• Installation
• AiiDA-WorkGraph: From Zero To Hero
• Tutorials
• HowTos
• Blogs
• Concepts
• Frequently Asked Questions

Indices and tables

• Index

• Module Index

• Search Page