A big update for main scripts and some tools like , etc.

.DftbParameterization.py.swp

DftbParameterization.py

dataset/DftbParameterization.py

dataset/__pycache__/hotpy.cpython-39.pyc

dataset/__pycache__/physrep.cpython-39.pyc

dataset/calc_dftb.py

dataset/checkpoint.pkl

dataset/dft/dataset.xyz

dataset/dft/dfts.xyz

dataset/hotpy.py

dataset/log.out

dataset/par.out

dataset/physrep.py

dataset/results/opt_1.100_5.858/cmd.lst

dataset/results/opt_1.100_5.858/dftb_band.xyz

dataset/results/opt_1.100_5.858/pot.out

dataset/results/opt_1.100_5.858/skf_H_H/potential

dataset/results/opt_1.100_5.858/static_0/calc_dftb.py

dataset/results/opt_1.100_5.858/static_0/dftb_in.hsd

dataset/results/opt_1.100_5.858/static_0/e_0.xyz