thermo

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.

Each subpackage has multiple corresponding modules. They will be listed as:

<short description> - <module name>

• gpumd
  • Calculations - calc
  • Data Loaders - data
  • Input/Output - io
  • Preprocessing - preproc
• lammps
  • Calculations - calc
  • Data Loaders - data
  • Input/Output - io
• shared
  • Force Comparison - force
• tools
  • Lennard Jones - lj