├── .codecov.yml ├── .github └── workflows │ ├── continuous-integration.yml │ └── python-publish.yml ├── .gitignore ├── .readthedocs.yaml ├── INSTALL.md ├── LICENSE.md ├── MANIFEST.in ├── README.md ├── config.json ├── docs ├── Makefile ├── README.rst ├── make.bat ├── requirements.txt └── source │ ├── _static │ └── custom.css │ ├── api_documentation.rst │ ├── citation.rst │ ├── cli_documentation.rst │ ├── conf.py │ ├── configuration.rst │ ├── getting_started.rst │ ├── index.rst │ ├── tutorial.rst │ └── tutorials │ ├── advanced_usage.ipynb │ ├── assets │ ├── advanced_usage.gif │ ├── hoip_optimizer_performance.png │ └── hoip_space.png │ ├── basic_usage.ipynb │ ├── perovskites.ipynb │ ├── perovskites.pkl │ ├── robot.rst │ └── tf_params.pickle ├── pyproject.toml ├── setup.cfg ├── setup.py ├── src └── gryffin │ ├── __init__.py │ ├── _version.py │ ├── acquisition │ ├── __init__.py │ ├── acquisition.py │ ├── genetic_optimizer │ │ ├── __init__.py │ │ └── genetic_optimizer.py │ └── gradient_optimizer │ │ ├── __init__.py │ │ ├── adam_optimizer.py │ │ ├── gradient_optimizer.py │ │ ├── naive_categorical_optimizer.py │ │ └── naive_discrete_optimizer.py │ ├── bayesian_network │ ├── __init__.py │ ├── bayesian_network.py │ ├── category_reshaper.py │ ├── kernel_evaluations.c │ ├── kernel_evaluations.html │ ├── kernel_evaluations.pyx │ ├── kernel_evaluations.pyxbld │ ├── kernel_evaluations.pyxbldc │ ├── kernel_prob_reshaping.c │ ├── kernel_prob_reshaping.pyx │ ├── kernel_prob_reshaping.pyxbld │ ├── kernel_prob_reshaping.pyxbldc │ └── torch_interface │ │ ├── __init__.py │ │ ├── bnn.py │ │ └── numpy_graph.py │ ├── benchmark_functions │ ├── __init__.py │ ├── benchmark_functions_cat.py │ └── benchmark_functions_cont.py │ ├── cli.py │ ├── database_handler │ ├── __init__.py │ ├── database_handler.py │ ├── db_cache.py │ ├── db_werkzeug.py │ ├── json_writers │ │ ├── __init__.py │ │ └── db_writer.py │ ├── pandas_writers │ │ ├── __init__.py │ │ └── db_writer.py │ ├── pickle_writers │ │ ├── __init__.py │ │ └── db_writer.py │ └── sqlite_interface │ │ ├── __init__.py │ │ ├── sqlite_database.py │ │ ├── sqlite_interface.py │ │ └── sqlite_operations.py │ ├── descriptor_generator │ ├── __init__.py │ ├── descriptor_generator.py │ └── generator.py │ ├── gryffin.py │ ├── observation_processor │ ├── __init__.py │ └── observation_processor.py │ ├── random_sampler │ ├── __init__.py │ └── random_sampler.py │ ├── sample_selector │ ├── __BACKUP_sample_selector.py │ ├── __init__.py │ └── sample_selector.py │ └── utilities │ ├── __init__.py │ ├── category_parser.py │ ├── config_parser.py │ ├── constraint_utils.py │ ├── decorators.py │ ├── defaults.py │ ├── exceptions.py │ ├── infos.py │ ├── json_parser.py │ ├── logger.py │ └── pickle_parser.py ├── tests ├── test_categorical.py ├── test_constraints.py ├── test_continuous.py ├── test_gryffin.py └── test_mixed.py ├── tox.ini └── versioneer.py /.codecov.yml: 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