Tutorials

Tutorials#

This section provides step-by-step tutorials to guide you through common dftio workflows.

Available Tutorials#

  • Plotting a Band Structure: Learn how to parse eigenvalue data from a DFT calculation and use the dftio band command to generate a band structure plot.

Planned Tutorials#

  • Working with LMDB datasets for large-scale data management.

  • Integrating dftio with PyTorch Geometric for graph-based machine learning.

  • Building custom data processing and transformation pipelines.

Contents