├── .flak8 ├── .gitignore ├── .travis.yml ├── LICENSE ├── README.md ├── conda └── environment.yml ├── docs ├── Makefile ├── make.bat └── source │ ├── api.rst │ ├── autosummary │ └── cp_app.iter_together.rst │ ├── conf.py │ └── index.rst ├── examples ├── cifs │ ├── 16050N2.cif │ ├── 18150N2.cif │ ├── AFI.cif │ ├── AFR.cif │ ├── RSM0304.cif │ ├── RSM0306.cif │ ├── RSM0321.cif │ └── RSM0332.cif ├── data │ ├── alldata.csv │ ├── cv_predictions_AFI.csv │ ├── cv_predictions_example1.csv │ ├── features_AFI.csv │ ├── features_example1.csv │ ├── site_train.csv │ ├── structures_data.csv │ ├── test_structures.csv │ └── train_structures.csv ├── example_ML_training.ipynb ├── example_ML_training_250K.ipynb ├── example_predict_new_material.ipynb └── example_predict_new_materials.ipynb ├── setup.cfg ├── setup.py ├── setup.sh ├── src └── cp_app │ ├── __init__.py │ ├── descriptors.py │ ├── featurizer.py │ ├── generate_labels.py │ ├── predictions.py │ ├── utils.py │ └── versions.py └── tox.ini /.flak8: 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