add new task
replace list with numpy array
replace lists with numpy arrays
replace lists with numpy arrays;refine charge ratio calculations
improve the print format
replace list with numpy array
small changes
try to add parallel; parallel not working yet
try to add parallel; parallel not working yet
joblib hung
add new items
exploring mpi
debug running
optimize serial energy calcualtion
add new todolist;add if main"
testing multiprocessing
serial is OK; mpi still has problem; is it due to lammps?