├── .flake8 ├── .github └── workflows │ ├── cli.yaml │ ├── notebooks.yaml │ ├── pre-commit.yaml │ └── unittest.yaml ├── .gitignore ├── .gradient └── available_ipus.py ├── .isort.cfg ├── .pre-commit-config.yaml ├── .pytest.ini ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── gdb ├── sortgdb.py └── sortgdb9.ipynb ├── generate.sh ├── images └── visualize_DFT_numerics.gif ├── notebooks ├── DFT-dataset-generation.ipynb ├── ERI-visualisation-JK.ipynb ├── ERI-visualisation-tril-indices.ipynb ├── SPICE-nao_nr.ipynb ├── binom_factor_table.ipynb ├── gammanu.ipynb ├── gto_integrals.ipynb ├── nanoDFT-demo.ipynb ├── plot_utils.py └── sparse_grid_ao.ipynb ├── pyscf_ipu ├── dft.py ├── electron_repulsion │ ├── LICENSE │ ├── __init__.py │ ├── cpu_int2e_sph.cpp │ ├── direct.py │ ├── direct.sh │ ├── int2e_sph.cpp │ └── popcint │ │ ├── libcint.c │ │ ├── libcint.cpp │ │ ├── libcint.py │ │ ├── libcint.sh │ │ └── readme.MD ├── exchange_correlation │ ├── LICENSE │ ├── __init__.py │ ├── b3lyp.py │ ├── b88.py │ ├── lda.py │ ├── lyp.py │ └── vwn.py ├── experimental │ ├── basis.py │ ├── binom_factor_table.py │ ├── device.py │ ├── integrals.py │ ├── interop.py │ ├── mesh.py │ ├── numerics.py │ ├── orbital.py │ ├── plot.py │ ├── primitive.py │ ├── special.py │ ├── structure.py │ ├── types.py │ └── units.py ├── nanoDFT │ ├── README.md │ ├── __init__.py │ ├── compute_eri_utils.py │ ├── compute_indices.cpp │ ├── cpu_sparse_symmetric_ERI.py │ ├── h2o.gif │ ├── intor_int2e_sph.cpp │ ├── nanoDFT.py │ ├── sparse_ERI.py │ ├── sparse_symmetric_ERI.py │ ├── sparse_symmetric_intor_ERI.py │ ├── symmetric_ERI.py │ └── utils.py └── pyscf_utils │ ├── build_grid.py │ ├── build_mol.py │ └── minao.py ├── qm1b ├── README.md └── datasheet.pdf ├── requirements_core.txt ├── requirements_cpu.txt ├── requirements_ipu.txt ├── requirements_test.txt ├── schnet_9m ├── README.md ├── data.py ├── device.py ├── model.py ├── qm1b.yaml ├── qm1b_dataset.py ├── requirements.txt ├── scaling_qm1b.png └── train.py ├── setup.py ├── 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