├── .gitattributes ├── .github └── workflows │ └── run_tests_and_deploy.yml ├── .gitignore ├── .vscode └── extensions.json ├── LICENSE ├── MANIFEST.in ├── README.md ├── data ├── delaney.csv └── ysi.csv ├── docs ├── .readthedocs.yaml ├── Makefile ├── _templates │ ├── custom-class-template.rst │ └── custom-module-template.rst ├── api.rst ├── conf.py ├── index.rst ├── install.rst ├── make.bat ├── notebooks │ ├── Preprocessor.ipynb │ └── Tokenizer.ipynb ├── requirements.txt └── tutorials.rst ├── etc └── environment.yml ├── examples ├── Example using xTB features.ipynb ├── creating_and_training_a_model.ipynb ├── json.json └── spektral │ ├── spektral_batch_ysi.py │ ├── spektral_disjoint_ysi.py │ └── ysi_data.py ├── json.json ├── nfp ├── __init__.py ├── _version.py ├── frameworks.py ├── layers │ ├── __init__.py │ ├── graph_layers.py │ └── layers.py ├── models │ ├── __init__.py │ └── losses.py └── preprocessing │ ├── __init__.py │ ├── crystal_preprocessor.py │ ├── features.py │ ├── mol_preprocessor.py │ ├── preprocessor.py │ ├── tfrecord.py │ ├── tokenizer.py │ └── xtb_preprocessor.py ├── setup.cfg ├── setup.py ├── tests ├── __init__.py ├── conftest.py ├── layers │ ├── test_graph_layers.py │ └── test_layers.py ├── models │ ├── test_losses.py │ └── test_save_and_load.py ├── preprocessing │ ├── test_features.py │ ├── test_preprocessor.py │ ├── test_pymatgen.py │ ├── test_xtb_preprocessor.py │ └── xtb_inputs │ │ ├── test_1.json │ │ ├── test_2.json │ │ ├── train_1.json │ │ ├── train_2.json │ │ └── train_3.json └── structure_data.json └── versioneer.py /.gitattributes: -------------------------------------------------------------------------------- 1 | nfp/_version.py export-subst 2 | -------------------------------------------------------------------------------- /.github/workflows/run_tests_and_deploy.yml: -------------------------------------------------------------------------------- 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