thermo - A GPUMD Helper Package

The thermo, or thermo, package is a set of Python tools to interface with the molecular dynamics (MD) simulator GPUMD (and LAMMPS for comparison) for the purpose of thermodynamic simulations (i.e. thermal conductivity).

Currently, the functionality is limited as it serves specific research purposes at this time; however, the long-term plan is to make this package to primarily serve GPUMD with only minor supporting functions for LAMMPS for the purpose of checking force-consistency between the simulators.

The documenation is produced and maintained by Alex Gabourie at Stanford University. It outlines the structure and usage of the thermo package.

Documentation

This package contains four subpackages:

1. gpumd : Python interface specific to GPUMD.

2. lammps : Python interface specific to LAMMPS.

3. shared : Used strictly to compare GPUMD and LAMMPS.

4. tools : Extra support for more general MD related content.

• gpumd
  • Calculations
  • Data Loaders
  • Input/Output
  • Preprocessing
• lammps
  • Calculations
  • Data Loaders
  • Input/Output
• shared
  • Force Comparison
• tools
  • Lennard Jones

• Index