Tutorials

Choose a tutorial based on the workflow you want to automate. Start from the water dimer or CO dimer examples before moving to PySCF-integrated molecular and crystal workflows.

Available Tutorials

Water Dimer

Introductory sequential workflow from electronic-structure preparation to QMC production runs.

• Open tutorial

CO Dimer

Tutorial for a compact workflow example with graph-based dependency handling.

• Open tutorial

PySCF to Turbo VMC: Molecules

Workflow example for molecular calculations starting from PySCF.

• Open tutorial

PySCF to Turbo VMC: Crystals at Gamma

Workflow example for periodic systems at the Gamma point.

• Open tutorial

PySCF to Turbo VMC: Crystals at Complex k

Workflow example for periodic systems with a complex k-point.

• Open tutorial