├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── SOAPCalc.pdf ├── lib └── .gitignore ├── logoSoapLite.png ├── makefile ├── runPyPi.sh ├── setup.cfg ├── setup.py ├── soapDoc.pdf ├── soaplite ├── __init__.py ├── core.py ├── genBasis.py ├── getBasis.py └── src │ ├── libsoapPy.so │ ├── libsoapPy2.so │ ├── libsoapPy3.so │ ├── libsoapPy4.so │ ├── libsoapPy5.so │ └── libsoapPy6.so ├── src ├── soapAnalFullPySigma.c ├── soapGTO.c └── soapGeneral.c ├── testme.py ├── tests ├── Structs │ ├── Cu_110.pdb │ ├── au40cu40.xyz │ ├── au40cu40H.dat │ ├── au40cu40HSimple.dat │ ├── h2o.xyz │ ├── h2oDiff.xyz │ ├── mos2H.dat │ └── mos2_51.xyz ├── alphasPy.dat ├── convergenceTest.py ├── example_non_periodic_SoapPy.py ├── example_periodic_SoapPy.py ├── genBasisGlobal.py ├── onePoint.xyz ├── testGen.py ├── testPolyNGauss.py ├── testV1.py ├── test_proper.py ├── test_supercell.py └── test_symmetry.py └── utilities ├── batchSoapPy.py ├── get_nnsoap_from_structures.py ├── 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