User guide

• Installation
  • Updating Dependencies
    • Installing from PyPI
    • Installing from git repositories
    • Additional libraries
    • Updating DGL
• Python interface
  • Calculation outputs
  • Additional Calculators
• Command line interface
  • Basic usage
  • Using configuration files
  • Output files
  • Single point calculations
  • Geometry optimization
  • Molecular dynamics
    • Post-processing
  • Heating
  • Equation of State
  • Phonons
    • Band paths
  • Nudged Elastic Band
  • Training and fine-tuning MLIPs
  • Preprocessing training data
  • Calculate descriptors
• Troubleshooting
  • Installation
  • Carbon tracking
    • Enabling tracking (Python)
    • Disabling tracking (CLI)
    • Sudo access