├── .cargo └── config.toml ├── .github └── workflows │ ├── build-wheels.yml │ ├── package-pypi.yml │ └── test.yml ├── .gitignore ├── .zenodo.json ├── CHANGES.md ├── CITATION.cff ├── Cargo.lock ├── Cargo.toml ├── LICENSE ├── README.md ├── example.py ├── requirements.txt ├── src ├── atom.rs ├── becke_partitioning.rs ├── bragg.rs ├── bse.rs ├── comparison.rs ├── lebedev.rs ├── lib.rs ├── parameters.rs ├── python.rs ├── radial.rs └── tables │ ├── README.md │ ├── coordinates.rs │ ├── generate.py │ ├── lebedev_003.txt │ ├── lebedev_005.txt │ ├── lebedev_007.txt │ ├── lebedev_009.txt │ ├── lebedev_011.txt │ ├── lebedev_013.txt │ ├── lebedev_015.txt │ ├── lebedev_017.txt │ ├── lebedev_019.txt │ ├── lebedev_021.txt │ ├── lebedev_023.txt │ ├── lebedev_025.txt │ ├── lebedev_027.txt │ ├── lebedev_029.txt │ ├── lebedev_031.txt │ ├── lebedev_035.txt │ ├── lebedev_041.txt │ ├── lebedev_047.txt │ ├── lebedev_053.txt │ ├── lebedev_059.txt │ ├── lebedev_065.txt │ ├── lebedev_071.txt │ ├── lebedev_077.txt │ ├── lebedev_083.txt │ ├── lebedev_089.txt │ ├── lebedev_095.txt │ ├── lebedev_101.txt │ ├── lebedev_107.txt │ ├── lebedev_113.txt │ ├── lebedev_119.txt │ ├── lebedev_125.txt │ ├── lebedev_131.txt │ ├── mod.rs │ ├── offsets.rs │ ├── requirements.txt │ └── weights.rs └── tests ├── integration_test.rs ├── reference ├── atom.txt ├── cc-pVDZ.txt └── molecule.txt └── test.py /.cargo/config.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/numgrid/HEAD/.cargo/config.toml -------------------------------------------------------------------------------- /.github/workflows/build-wheels.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/numgrid/HEAD/.github/workflows/build-wheels.yml -------------------------------------------------------------------------------- /.github/workflows/package-pypi.yml: 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