├── .github └── workflows │ ├── install_and_test.yml │ └── pyscf_conf.py ├── .gitignore ├── .pre-commit-config.yaml ├── .pylintrc ├── LICENSE ├── PySCF_NOTICE.txt ├── README.md ├── data └── raw │ ├── XND_dataset.xlsx │ └── dissociation │ ├── Cr2.txt │ ├── Cr2_dissociation.xlsx │ ├── H2_dissociation.xlsx │ ├── H2plus_dissociation.xlsx │ └── N2_dissociation.xlsx ├── examples ├── advanced_scripts │ ├── readme.md │ ├── test_constraints.py │ ├── train_complex_model.py │ └── train_scf_loop.py ├── article_experiments │ ├── evaluate_H2_extrapolation.py │ ├── evaluate_atoms.py │ ├── evaluate_noise.py │ ├── evaluate_nontransition_metal_dimers.py │ ├── evaluate_transition_metal_dimers.py │ ├── example_dimers_evaluate.py │ ├── example_dimers_train.py │ ├── plot_dimers.py │ ├── scf_evaluate_transition_metal_dimers.py │ ├── train_H2_extrapolation.py │ ├── train_atoms.py │ ├── train_dimers_nontransition_metals.py │ ├── train_dimers_transition_metals.py │ └── train_noise.py ├── basic_notebooks │ ├── example_lda_functional_02.ipynb │ ├── example_molecule_01.ipynb │ ├── example_neural_functional_03.ipynb │ └── example_scf_neural_functional_04.ipynb └── intermediate_notebooks │ ├── DM21_02.ipynb │ ├── neural_metaGGA_01.ipynb │ ├── periodic_systems_bz_sampling_05.ipynb │ ├── periodic_systems_gamma_point_only_04.ipynb │ └── training_methods_03.ipynb ├── grad_dft ├── __init__.py ├── constraints.py ├── data_processing.py ├── evaluate.py ├── external │ ├── .DS_Store │ ├── __init__.py │ ├── _hf_density.py │ └── density_functional_approximation_dm21 │ │ ├── .DS_Store │ │ ├── .bazelrc │ │ ├── .vscode │ │ └── launch.json │ │ ├── BUILD.bazel │ │ ├── README.md │ │ ├── __init__.py │ │ ├── cc │ │ ├── dm21_aot_compiled_example.cc │ │ ├── dm21_aot_compiled_example.h │ │ └── run_dm21_aot_compiled_example.cc │ │ ├── density_functional_approximation_dm21 │ │ ├── __init__.py │ │ ├── checkpoints │ │ │ ├── DM21 │ │ │ │ ├── saved_model.pb │ │ │ │ ├── smart_module.pb │ │ │ │ ├── tfhub_module.pb │ │ │ │ └── variables │ │ │ │ │ ├── variables.data-00000-of-00001 │ │ │ │ │ └── variables.index │ │ │ ├── DM21m │ │ │ │ ├── saved_model.pb │ │ │ │ ├── smart_module.pb │ │ │ │ ├── tfhub_module.pb │ │ │ │ └── variables │ │ │ │ │ ├── variables.data-00000-of-00001 │ │ │ │ │ └── variables.index │ │ │ ├── DM21mc │ │ │ │ ├── saved_model.pb │ │ │ │ ├── smart_module.pb │ │ │ │ ├── tfhub_module.pb │ │ │ │ └── variables │ │ │ │ │ ├── variables.data-00000-of-00001 │ │ │ │ │ └── variables.index │ │ │ └── DM21mu │ │ │ │ ├── saved_model.pb │ │ │ │ ├── smart_module.pb │ │ │ │ ├── tfhub_module.pb │ │ │ │ └── variables │ │ │ │ ├── variables.data-00000-of-00001 │ │ │ │ └── variables.index │ │ ├── compute_hfx_density.py │ │ ├── compute_hfx_density_test.py │ │ ├── export_saved_model.py │ │ ├── neural_numint.py │ │ └── neural_numint_test.py │ │ ├── requirements.txt │ │ ├── requirements_aot_compilation.txt │ │ ├── run.sh │ │ ├── setup.py │ │ └── test.py ├── functional.py ├── interface │ ├── __init__.py │ └── pyscf.py ├── molecule.py ├── popular_functionals.py ├── solid.py ├── train.py └── utils │ ├── __init__.py │ ├── chunk.py │ ├── eigenproblem.py │ ├── tree.py │ ├── types.py │ └── utils.py ├── media └── README │ ├── dark_logo.svg │ ├── dark_mode_disodium_animation.gif │ ├── light_logo.svg │ └── light_mode_disodium_animation.gif ├── models └── DM21_model │ ├── .DS_Store │ ├── saved_model.pb │ └── variables │ ├── variables.data-00000-of-00001 │ └── variables.index ├── requirements.txt ├── setup.py └── tests ├── integration ├── molecules │ ├── test_Harris.py │ ├── test_functional_implementations.py │ ├── test_non_xc_energy.py │ ├── test_predict_B3LYP.py │ ├── test_predict_B88.py │ ├── test_predict_DM21.py │ └── test_training.py └── solids │ ├── test_functional_implementations.py │ ├── test_non_xc_energy.py │ └── test_training.py └── unit ├── test_eigenproblem.py └── test_loss.py /.github/workflows/install_and_test.yml: -------------------------------------------------------------------------------- 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