Day 1: DFT database and workflow management with pyiron

Tutorial I

Density functional theory for computing properties of materials (background and intro to DFT, key parameters and popular codes, basic properties and computation principles: formation energies, defect energies, elastic moduli, phonons)
Jörg Neugebauer (MPIE Düsseldorf)

Tutorial II

Workflow management with pyiron (motivation, intro to workflows and pyiron, computation of the properties that were introduced in the first tutorial with pyiron)
Marvin Poul (MPIE Düsseldorf)

Hands-on

Setting up workflows and computing materials properties with pyiron
Marvin Poul (MPIE Düsseldorf)