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A big update for main scripts and some tools like , etc.
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- .DftbParameterization.py.swp 0 additions, 0 deletions.DftbParameterization.py.swp
- DftbParameterization.py 18 additions, 2 deletionsDftbParameterization.py
- dataset/DftbParameterization.py 1133 additions, 0 deletionsdataset/DftbParameterization.py
- dataset/__pycache__/hotpy.cpython-39.pyc 0 additions, 0 deletionsdataset/__pycache__/hotpy.cpython-39.pyc
- dataset/__pycache__/physrep.cpython-39.pyc 0 additions, 0 deletionsdataset/__pycache__/physrep.cpython-39.pyc
- dataset/calc_dftb.py 498 additions, 0 deletionsdataset/calc_dftb.py
- dataset/checkpoint.pkl 0 additions, 0 deletionsdataset/checkpoint.pkl
- dataset/dft/dataset.xyz 131 additions, 0 deletionsdataset/dft/dataset.xyz
- dataset/dft/dfts.xyz 242 additions, 0 deletionsdataset/dft/dfts.xyz
- dataset/hotpy.py 2033 additions, 0 deletionsdataset/hotpy.py
- dataset/log.out 481 additions, 0 deletionsdataset/log.out
- dataset/par.out 13 additions, 0 deletionsdataset/par.out
- dataset/physrep.py 494 additions, 0 deletionsdataset/physrep.py
- dataset/results/opt_1.100_5.858/cmd.lst 1 addition, 0 deletionsdataset/results/opt_1.100_5.858/cmd.lst
- dataset/results/opt_1.100_5.858/dftb_band.xyz 0 additions, 0 deletionsdataset/results/opt_1.100_5.858/dftb_band.xyz
- dataset/results/opt_1.100_5.858/pot.out 5 additions, 0 deletionsdataset/results/opt_1.100_5.858/pot.out
- dataset/results/opt_1.100_5.858/skf_H_H/potential 0 additions, 0 deletionsdataset/results/opt_1.100_5.858/skf_H_H/potential
- dataset/results/opt_1.100_5.858/static_0/calc_dftb.py 498 additions, 0 deletionsdataset/results/opt_1.100_5.858/static_0/calc_dftb.py
- dataset/results/opt_1.100_5.858/static_0/dftb_in.hsd 4 additions, 0 deletionsdataset/results/opt_1.100_5.858/static_0/dftb_in.hsd
- dataset/results/opt_1.100_5.858/static_0/e_0.xyz 130 additions, 0 deletionsdataset/results/opt_1.100_5.858/static_0/e_0.xyz
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