[comment]: # This file will be copied to the docs to help including the tutorials

Tutorials

The section includes tutorials for workflows in atomate2. They can also be found in the form of jupyter notebooks in: https://github.com/materialsproject/atomate2/tree/main/tutorials

• Using Blob Storage
• Running MD in LAMMPS
  • Using predefined Makers
  • Custom jobs
• Melt-Quench Flow
• LOBSTER Workflow Tutorial (Using VASP for DFT)
• Running Materials Project Compatible workflows using VASP / DFT
  • If you don’t have access to VASP, or just want to run the tutorial example:
  • Note on revised MP input sets / workflows
• OpenMM Tutorial
  • Installing Atomate2 From Source with OpenMM
  • Understanding Atomate2 OpenMM
  • Pouring a Glass of Wine
  • The basic simulation
  • Configuring the Simulation
  • Running with Databases
  • Running on GPU(s)
• Phonon Workflow Tutorial with VASP
  • Background
  • Let’s run the workflow
• Phonon Workflow Tutorial with FHI-aims
  • Background
  • Let’s run the workflow
  • Anharmonicity Quantification
• Lattice-dynamics workflow with Pheasy and VASP
  • Background
  • Let’s run the workflow
  • Anharmonic force constants
• Harmonic lattice dynamics with hiPhive and a machine-learned potential
  • Background
  • Installation
  • The potential
  • The materials
  • Pulling the structures
  • Building the workflow
  • Running one material
  • Running the quick set
  • Comparing against DFT
  • Reading the results
  • Known limitations
• Phonon Workflow Tutorial with Force Fields
• Grüneisen Workflow (VASP)
• Thermal expansion workflow with pheasy and machine-learned potentials
  • Background
  • Installation
  • The potentials
  • One calculator for all jobs
  • 1. Five materials with the default settings
  • The structure
  • Building the workflow
  • Running the workflow
  • Results
  • Checking the fit
  • The other materials and potentials
  • 2. Converging the cutoff and the supercell for Si
  • Finite displacements as a reference
  • Known limitations
• Quasi-harmonic Workflow Tutorial with VASP
  • Let’s run the workflow
  • Let’s retrieve the data and analyze it
• TorchSim Tutorial
  • Installing Atomate2 with TorchSim
  • Understanding the Atomate2 TorchSim Interface
  • Basic Static Calculation
  • Understanding the Output: TorchSimTaskDoc
  • Batch Processing Multiple Systems
  • Geometry Optimization
  • Molecular Dynamics
  • Trajectory Reporting
  • Using Machine Learning Potentials
  • Autobatching
  • Chaining Calculations
  • Running Workflows
  • Supported Model Types
  • Available Property Functions
  • Running with Databases
  • Conclusion