User Guide

Welcome to the dftio user guide! This section provides comprehensive documentation on how to use dftio for parsing and processing DFT outputs.

Contents

• Quickstart: Parsing a VASP Calculation
• Parsing DFT Outputs
• Output Data Formats
• Command-Line Interface (CLI)
• Supported DFT Packages

Overview

dftio is designed to make it easy to:

1. Parse DFT outputs from various software packages

2. Extract physical quantities (structures, eigenvalues, Hamiltonians, etc.)

3. Convert to ML-friendly formats (DAT, ASE, LMDB)

4. Process data in parallel for large datasets

Workflow

A typical dftio workflow involves:

1. Organize your DFT output files in a directory structure

2. Run the dftio parse command with appropriate options

3. Use the generated dataset in your machine learning pipeline

Getting Help

• For command-line help: dftio --help or dftio parse --help

• For API documentation: See the API Reference

• For development: See the Developer Guide