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pi_pp

A python script to postprocess Path Integral MD trajectory generated by LAMMPS.

A typical workflow consists of 3 steps:

  1. Run srun -n NBEAD python xyz2npy.py to read the LAMMPS trajectory files and save them as npy.
  2. Run srun -n NBEAD python fnm2f.py to transform Cartesian force into normal mode forces.
  3. Run srun -n NBEAD python ke_estimator.py to calculate the kinetic energy estimators.