├── .gitignore ├── README.md ├── bin ├── create_overview.py └── plot_dist.py ├── examples ├── Anatas │ ├── Anatas.cif │ └── fdm_atm.py ├── BaTiO3 │ ├── BaTiO3.cif │ └── BaTiO3_cif_open.py ├── BaTiO3_2 │ ├── BaTiO3.cif │ ├── BaTiO3.py │ └── BaTiO3_extract.py ├── HoSiPd │ ├── A-L3_inp.txt │ ├── Convolution.py │ ├── RXS.py │ └── test.py ├── Rutile │ ├── 1000058.cif │ ├── 13750.cif │ └── 13750_cif.cif ├── SrTiO3 │ ├── MyBaseFileNameCollCode23076.cif │ └── SrTiO3 - Ti-xanes.ipynb └── tio2 │ ├── Rutil_cif_open.py │ ├── Rutil_txt_open.py │ └── TiO2.cif ├── fdmnes ├── __init__.py ├── elements.py ├── parse.py ├── pyFDMNES.py ├── resources │ ├── __init__.py │ └── spacegroup.txt ├── settings.py └── tests │ ├── __init__.py │ ├── test_all.py │ └── test_fdmnes.py ├── install.txt ├── setup.bat ├── setup.cfg └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tinaw/pyFDMNES/HEAD/.gitignore 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