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merge with 1.8.3 version
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- PyBigDFT/BigDFT/Atom.py 320 个添加, 0 个删除PyBigDFT/BigDFT/Atom.py
- PyBigDFT/BigDFT/Calculators.py 165 个添加, 134 个删除PyBigDFT/BigDFT/Calculators.py
- PyBigDFT/BigDFT/Database/XYZs/Si4.xyz 6 个添加, 0 个删除PyBigDFT/BigDFT/Database/XYZs/Si4.xyz
- PyBigDFT/BigDFT/Database/postprocess.yaml 106 个添加, 17 个删除PyBigDFT/BigDFT/Database/postprocess.yaml
- PyBigDFT/BigDFT/Datasets.py 22 个添加, 13 个删除PyBigDFT/BigDFT/Datasets.py
- PyBigDFT/BigDFT/Fragments.py 44 个添加, 5 个删除PyBigDFT/BigDFT/Fragments.py
- PyBigDFT/BigDFT/InputActions.py 22 个添加, 1 个删除PyBigDFT/BigDFT/InputActions.py
- PyBigDFT/BigDFT/Logfiles.py 2 个添加, 1 个删除PyBigDFT/BigDFT/Logfiles.py
- PyBigDFT/BigDFT/PostProcessing.py 173 个添加, 35 个删除PyBigDFT/BigDFT/PostProcessing.py
- PyBigDFT/BigDFT/Spillage.py 202 个添加, 0 个删除PyBigDFT/BigDFT/Spillage.py
- PyBigDFT/BigDFT/XYZ.py 304 个添加, 0 个删除PyBigDFT/BigDFT/XYZ.py
- PyBigDFT/source/BigDFT.PostProcessing.rst 7 个添加, 0 个删除PyBigDFT/source/BigDFT.PostProcessing.rst
- PyBigDFT/source/index.rst 2 个添加, 0 个删除PyBigDFT/source/index.rst
- PyBigDFT/source/notebooks/FragmentStudio.ipynb 261 个添加, 2918 个删除PyBigDFT/source/notebooks/FragmentStudio.ipynb
- PyBigDFT/source/notebooks/GeometryOptimization.ipynb 426 个添加, 0 个删除PyBigDFT/source/notebooks/GeometryOptimization.ipynb
- PyBigDFT/source/notebooks/SpillageAnalysis.ipynb 506 个添加, 164 个删除PyBigDFT/source/notebooks/SpillageAnalysis.ipynb
- bigdft.modules 32 个添加, 6 个删除bigdft.modules
- bigdft/config/m4/pic.m4 2 个添加, 11 个删除bigdft/config/m4/pic.m4
- bigdft/src/abscalc.f90 1 个添加, 1 个删除bigdft/src/abscalc.f90
- bigdft/src/bigdft-tool.in 2 个添加, 1 个删除bigdft/src/bigdft-tool.in
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