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AiiDA WorkGraph documentation
AiiDA WorkGraph documentation

Contents:

  • Quick Start
  • Installation
  • Tutorials
    • AiiDA-WorkGraph: From Zero To Hero
    • Computational materials science
    • Equation of state (EOS) WorkGraph
  • Built-in tasks
    • PythonJob
    • ShellJob
    • Monitor Task Decorator
  • HowTos
    • Use CalcJob and WorkChain insdie WorkGraph
    • Graph-level inputs and outputs in a WorkGraph
    • Graph Builder for nested and dynamic workflows
    • Run tasks in parallel
    • Aggregate data from multiple tasks
    • Use if condition
    • Use while loop
    • Use map to generate tasks dynamically
    • Use Context to pass data between tasks
    • Wait for another task
    • Combine workgraphs
    • Save and restart a WorkGraph
    • How to write error-resistant workflows
    • Continue a finished WorkGraph
    • Grouping Tasks with Zone
    • Monitor Task Decorator
    • Use protocol to set input parameters
    • Scheduler
    • Command line interface
    • How to control (pause, play, kill) the task
    • Transfer WorkChain to WorkGraph
    • Calling WorkGraph within a WorkChain
  • Concepts
    • Task
    • WorkGraph
    • Port (Socket)
  • GUI
    • Use Web UI to view the WorkGraph
  • Development
    • Custom Task
    • Data Serialization
    • Pre-commit and Tests
    • PythonJob to run Python function on a remote computer
    • Engine
    • Scheduler
    • Map task
  • Gallery
  • Blogs
    • Unlocking Flexibility with AiiDA-WorkGraph
    • Streamline Your Research: Integrate Your Favorite Tools with AiiDA-WorkGraph
  • Frequently Asked Questions
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Gallery

Visit the Workgraph Collections repository to see demonstrations of how to utilize AiiDA Workgraph for different computational codes.

Equation of state

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Elasitc constant

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Projected density of states (PDOS)

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Band structure

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X-ray photoelectron spectroscopy

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Copyright © 2023, Xing Wang
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On this page
  • Gallery
    • Equation of state
    • Elasitc constant
    • Projected density of states (PDOS)
    • Band structure
    • X-ray photoelectron spectroscopy