Tutorials

In this tutorials, you will see severl examples in real applications.

Contents:

• AiiDA-WorkGraph: From Zero To Hero
  • Requirements
  • First workflow
  • CalcJob and WorkChain
  • First Real-world Workflow: atomization energy of molecule
  • Advanced Topic: Dynamic Workgraph
  • Second Real-world Workflow: Equation of state (EOS) WorkGraph
  • Useful tool: Web GUI
  • What’s Next
• Computational materials science
  • Introduction
  • First workflow: calculate the energy of N2 molecule
  • Second workflow: atomization energy of N2 molecule
  • Use already existing workchain
  • Use protocol to set input parameters (Experimental)
• Equation of state (EOS) WorkGraph
  • Create the calcfunction task
  • Build the workgraph
  • Use it inside another workgraph
  • Summary