xdatbus’s documentation

xdatbus is a Python library designed for VASP users who conduct research on ab-initio MD simulations, as well as biased MD simulations. The main file that the package addresses is the XDATCAR, which is the trajectories file generated by the Vienna Ab initio Simulation Package (VASP).

Check out the installation section to get started, and usage section for analyzing your AIMD simulations.

This project is actively under development. We welcome feedback on its usage, as well as reports of defects or suggestions for expected functions. You can directly post any issues in the GitHub repository or the discussion forumn.

Getting Started

• Installation
  • Installing with pip
  • Installing with conda
  • Optional installation

Usage

• Command line interface
  • List of recipes
  • Combine trajectories
  • Unwrap trajectory
  • Check energies / temperatures
  • Convert xml to xyz
• Programming interface

Advanced Resources

• API Reference
  • xdatbus