pi_pp

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

A typical workflow consists of 3 steps:

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

Name		Name	Last commit message	Last commit date
Latest commit History 12 Commits
.DS_Store		.DS_Store
LICENSE		LICENSE
README.md		README.md
fnm2f.py		fnm2f.py
ke_estimator.py		ke_estimator.py
pi_ghh.py		pi_ghh.py
pi_goh.py		pi_goh.py
pi_goo.py		pi_goo.py
run.slurm		run.slurm
xyz2npy.py		xyz2npy.py

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