IMDgroup-pymatgen

This package provides a set of add-ons and helpers for pymatgen, tailored to research performed in the Inverse Materials Design group.

API Documentation: https://yantar92.github.io/IMDgroup-pymatgen/

User Guide

• Key Features & Optimizations
  • Optimized for High-Throughput (Caching)
  • Automated Health Checks & Warnings
  • Extensions to pymatgen
• Getting Help
  • Command Line
  • Python Code
• Installation
• Command Line Interface
  • imdg status
  • imdg analyze
  • imdg create
  • imdg derive
  • imdg diff
  • imdg visualize
  • pmg-insert-molecule
• Python API
  • Opening ATAT structure files (str.out, lat.in)
  • VASP Directory Handling
  • Transformations
  • Diffusion Analysis
• Acknowledgements

API Reference

• API Reference
  • Core
  • I/O
  • Diffusion
  • Transformations
  • Command-line interface
  • Utilities