gpyumd

The gpyumd package is a collection of tools that generate valid input files for and process the output files of the accelerated molecular dynamics package, Graphics Processing Units Molecular Dynamics (GPUMD). When convenient, it leverages the functionality of the popular python package, Atomic Simulation Environment (ASE), but is otherwise independent to remain flexible and best serve GPUMD directly.

A primary goal of this project is to have gpyumd remain up-to-date with the GPUMD Documentation. It currently does not support NEP-specific functionality, but will in the future. If there is a feature missing, a bug, or you have a feature request, please create an issue in the gpyumd repository.

Note: This software is still in development and, like GPUMD, will likely undergo (potentially major) changes as the permanent features are decided.

• Modules
  • The GpumdAtoms Object
  • Building a Simulation
  • Keywords
  • Data Loaders
  • Property Calculations
  • File Inputs and Outputs
  • Math
• Examples
  • Thermal Expansion
  • Density of States
  • Phonon Dispersion
  • EMD Thermal Conductivity
  • NEMD Thermal Transport
  • HNEMD Thermal Transport
  • HNEMA/GKMA Thermal Transport