Tutorials

Tutorials#

Welcome to the aiida-atomistic tutorials guide! These step-by-step tutorials will get you up and running with atomistic structures and calculations in AiiDA.

Learning Path#

Our tutorials are designed to take you from beginner to advanced user:

📚 Tutorial 1: Creating Your First Structure#

Duration: ~15 minutes Level: Beginner

Learn the fundamentals of creating and manipulating atomic structures:

  • ✅ Import StructureData and StructureDataMutable classes

  • ✅ Convert from ASE structures

  • ✅ Explore structural properties and site information

  • ✅ Modify structures with the mutable interface

  • ✅ Store and retrieve structures from the AiiDA database

Start here: Creating Your First Structure

⚙️ Tutorial 2: Running Your First QE Calculation#

Duration: ~25 minutes Level: Intermediate

Use your structures in real computational workflows:

  • ✅ Set up Quantum ESPRESSO calculations

  • ✅ Use WorkChains for robust calculations

  • ✅ Run band structure and relaxation calculations

  • ✅ Extract and analyze results

Continue with: Running Calculations

Quick Reference#

🔍 Need Something Specific?#

Prerequisites#

Before starting, make sure you have:

  • Python 3.8+ installed

  • AiiDA core installed and configured (pip install aiida-core)

  • aiida-atomistic installed (pip install aiida-atomistic)

  • Basic familiarity with Python and AiiDA concepts

  • Optional: aiida-quantumespresso for calculations (pip install aiida-quantumespresso)

Getting Help#

Ready to start? Begin with Creating Your First Structure! 🚀

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