Yi-FanLi/LAMMPS_fix_pimd_langevin: Manuscript_Input_and_Data

v2.0

This release is a paper reproducibility package for fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS.

Highlights

• Added a figure-by-figure data availability map in DATA_AVAILABILITY.md.
• Added input files for both LAMMPS and i-PI (using LAMMPS as an interface for DP), log files, and plotting notebook for Figures 1-5.
• Added benchmark and scaling input files, log files, and plotting notebook for Figures 7-11.
  • Figs 7-8: LAMMPS and i-PI (using dp_ipi as an interface for DP);
  • Figs 9-11: LAMMPS.

Large trajectories are not included.