LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
setup.py
agox/__init__.py
agox/module.py
agox.egg-info/PKG-INFO
agox.egg-info/SOURCES.txt
agox.egg-info/dependency_links.txt
agox.egg-info/entry_points.txt
agox.egg-info/requires.txt
agox.egg-info/top_level.txt
agox/models/GPR/priors/repulsive.c
agox/models/GPR/priors/repulsive.pyx
agox/models/datasets/Ag5O3-dataset.traj
agox/models/descriptors/fingerprint_cython/angular_fingerprintFeature_cy.c
agox/models/descriptors/fingerprint_cython/angular_fingerprintFeature_cy.pyx
agox/test/.coveragerc
agox/test/__init__.py
agox/test/conftest.py
agox/test/empty_cache.py
agox/test/test_fixtures.py
agox/test/test_utils.py
agox/test/acquisitor_test/test_lcb.py
agox/test/analysis_tests/conftest.py
agox/test/analysis_tests/test_criterion.py
agox/test/analysis_tests/test_descriptor_property.py
agox/test/analysis_tests/test_energy_property.py
agox/test/analysis_tests/test_property_plot.py
agox/test/analysis_tests/test_restart_data.py
agox/test/analysis_tests/test_search_collection.py
agox/test/analysis_tests/test_search_data.py
agox/test/analysis_tests/test_succces_plot.py
agox/test/cli_tests/conftest.py
agox/test/cli_tests/test_analysis_cli.py
agox/test/cli_tests/test_convert_cli.py
agox/test/cli_tests/test_graph_sort_cli.py
agox/test/cli_tests/test_main_cli.py
agox/test/cli_tests/test_plot_cli.py
agox/test/database_tests/conftest.py
agox/test/database_tests/database_test.py
agox/test/database_tests/database_test_memory.py
agox/test/database_tests/database_test_written.py
agox/test/datasets/AgO-dataset.traj
agox/test/datasets/B12-dataset.traj
agox/test/datasets/C30-dataset.traj
agox/test/datasets/databases/bh_test_databases/db1.db
agox/test/datasets/databases/bh_test_databases/db2.db
agox/test/datasets/databases/bh_test_databases/db3.db
agox/test/datasets/databases/bh_test_databases/db4.db
agox/test/datasets/databases/bh_test_databases/db5.db
agox/test/datasets/databases/bh_test_databases/experiment.pckl
agox/test/datasets/databases/mos2_databases/db1.db
agox/test/datasets/databases/mos2_databases/db2.db
agox/test/datasets/databases/rss_test_databases/db1.db
agox/test/datasets/databases/rss_test_databases/db2.db
agox/test/datasets/databases/rss_test_databases/db3.db
agox/test/datasets/databases/rss_test_databases/db4.db
agox/test/datasets/databases/rss_test_databases/experiment.pckl
agox/test/descriptor_tests/soap_test.py
agox/test/descriptor_tests/spectral_graph_test.py
agox/test/descriptor_tests/expected_outputs/SOAP_AgO.pckl
agox/test/descriptor_tests/expected_outputs/SOAP_B12.pckl
agox/test/descriptor_tests/expected_outputs/SOAP_C30.pckl
agox/test/environment_tests/environment_test.py
agox/test/evaluator_tests/check_callback_test.py
agox/test/generator_tests/conftest.py
agox/test/generator_tests/generator_test.py
agox/test/generator_tests/generator_utils.py
agox/test/generator_tests/test_cog.py
agox/test/generator_tests/test_generators.py
agox/test/generator_tests/test_permutation.py
agox/test/generator_tests/test_random.py
agox/test/generator_tests/test_rattle.py
agox/test/generator_tests/test_replace.py
agox/test/generator_tests/test_sampling.py
agox/test/generator_tests/test_steepest_descent.py
agox/test/generator_tests/test_symmetry.py
agox/test/generator_tests/test_symmetry_2.py
agox/test/generator_tests/test_symmetry_3.py
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataAgO_parameter1.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataAgO_parameter2.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataB12_parameter0.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataB12_parameter1.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataB12_parameter2.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataC30_parameter0.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataC30_parameter1.pckl
agox/test/generator_tests/expected_outputs/CenterOfGeometryGenerator_dataC30_parameter2.pckl
agox/test/generator_tests/expected_outputs/PermutationGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/PermutationGenerator_dataAgO_parameter1.pckl
agox/test/generator_tests/expected_outputs/PermutationGenerator_dataAgO_parameter2.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataAgO_parameter1.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataAgO_parameter2.pckl
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agox/test/generator_tests/expected_outputs/RandomGenerator_dataB12_parameter1.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataB12_parameter2.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataC30_parameter0.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataC30_parameter1.pckl
agox/test/generator_tests/expected_outputs/RandomGenerator_dataC30_parameter2.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataAgO_parameter1.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataAgO_parameter2.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataB12_parameter0.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataB12_parameter1.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataB12_parameter2.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataC30_parameter0.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataC30_parameter1.pckl
agox/test/generator_tests/expected_outputs/RattleGenerator_dataC30_parameter2.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataAgO_parameter1.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataAgO_parameter2.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataB12_parameter0.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataB12_parameter1.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataB12_parameter2.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataC30_parameter0.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataC30_parameter1.pckl
agox/test/generator_tests/expected_outputs/ReplaceGenerator_dataC30_parameter2.pckl
agox/test/generator_tests/expected_outputs/SamplingGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/SamplingGenerator_dataB12_parameter0.pckl
agox/test/generator_tests/expected_outputs/SamplingGenerator_dataC30_parameter0.pckl
agox/test/generator_tests/expected_outputs/SteepestDescentGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/SteepestDescentGenerator_dataB12_parameter0.pckl
agox/test/generator_tests/expected_outputs/SteepestDescentGenerator_dataC30_parameter0.pckl
agox/test/generator_tests/expected_outputs/SymmetryGenerator_dataAgO_parameter0.pckl
agox/test/generator_tests/expected_outputs/SymmetryGenerator_dataAgO_parameter1.pckl
agox/test/generator_tests/expected_outputs/SymmetryGenerator_dataB12_parameter0.pckl
agox/test/generator_tests/expected_outputs/SymmetryGenerator_dataB12_parameter1.pckl
agox/test/generator_tests/for_docs/nonseeded_script.py
agox/test/generator_tests/for_docs/seeded_script.py
agox/test/generator_tests/for_docs/test_doc_scripts.py
agox/test/model_tests/__init__.py
agox/test/model_tests/descriptors_api.py
agox/test/model_tests/gpr_api.py
agox/test/model_tests/load_api.py
agox/test/model_tests/model_utils.py
agox/test/model_tests/sgpr_api.py
agox/test/model_tests/sgpr_api_forces.py
agox/test/model_tests/test_api.py
agox/test/model_tests/test_calculator_model.py
agox/test/model_tests/test_composition_model.py
agox/test/model_tests/test_global_gpr.py
agox/test/model_tests/test_global_gpr_jax.py
agox/test/model_tests/test_global_sparse_gpr.py
agox/test/model_tests/test_global_sparse_gpr_force_training.py
agox/test/model_tests/test_load.py
agox/test/model_tests/test_local_gpr.py
agox/test/model_tests/test_local_gpr_force_training.py
agox/test/model_tests/test_ray_gpr.py
agox/test/model_tests/test_ray_sgpr_ensemble_local.py
agox/test/model_tests/test_ray_sgpr_global.py
agox/test/model_tests/test_ray_sgpr_local.py
agox/test/model_tests/test_sgpr_sparse_schedule.py
agox/test/model_tests/expected_outputs/GlobalGPRJax_dataAgO_parameter0.pckl
agox/test/model_tests/expected_outputs/GlobalGPRJax_dataB12_parameter0.pckl
agox/test/model_tests/expected_outputs/GlobalGPRJax_dataC30_parameter0.pckl
agox/test/model_tests/expected_outputs/GlobalGPR_dataAgO_parameter0.pckl
agox/test/model_tests/expected_outputs/GlobalGPR_dataB12_parameter0.pckl
agox/test/model_tests/expected_outputs/GlobalGPR_dataC30_parameter0.pckl
agox/test/model_tests/expected_outputs/LocalSparseGPRForces_dataAgO_parameter0.pckl
agox/test/model_tests/expected_outputs/LocalSparseGPRForces_dataB12_parameter0.pckl
agox/test/model_tests/expected_outputs/LocalSparseGPRForces_dataC30_parameter0.pckl
agox/test/model_tests/expected_outputs/LocalSparseGPR_dataAgO_parameter0.pckl
agox/test/model_tests/expected_outputs/LocalSparseGPR_dataB12_parameter0.pckl
agox/test/model_tests/expected_outputs/LocalSparseGPR_dataC30_parameter0.pckl
agox/test/model_tests/expected_outputs/globalSparseGPRForces_dataAgO_parameter0.pckl
agox/test/model_tests/expected_outputs/globalSparseGPRForces_dataB12_parameter0.pckl
agox/test/model_tests/expected_outputs/globalSparseGPRForces_dataC30_parameter0.pckl
agox/test/model_tests/expected_outputs/globalSparseGPR_dataAgO_parameter0.pckl
agox/test/model_tests/expected_outputs/globalSparseGPR_dataB12_parameter0.pckl
agox/test/model_tests/expected_outputs/globalSparseGPR_dataC30_parameter0.pckl
agox/test/modifying_examples/confinement_examples.py
agox/test/modifying_examples/plots/cluster_confinement.png
agox/test/modifying_examples/plots/surface_cluster_confinement.png
agox/test/modifying_examples/plots/surface_film_confinement.png
agox/test/modifying_examples/plots/surface_toplayer_unc.png
agox/test/modifying_examples/plots/two_d_environment.png
agox/test/postprocessor_tests/disjoint_filtering_test.py
agox/test/postprocessor_tests/model_results_test.py
agox/test/postprocessor_tests/postprocessor_test.py
agox/test/postprocessor_tests/ray_relax.py
agox/test/postprocessor_tests/surface_centering_test.py
agox/test/postprocessor_tests/test_survive_empty.py
agox/test/replica_exchange/conftest.py
agox/test/replica_exchange/test_sample.py
agox/test/replica_exchange/test_sampler.py
agox/test/run_tests/run_utils.py
agox/test/run_tests/tests_bh/script_bh_bulk_chgnet.py
agox/test/run_tests/tests_bh/script_bh_bulk_emt.py
agox/test/run_tests/tests_bh/script_bh_bulk_gpaw.py
agox/test/run_tests/tests_bh/script_bh_bulk_vasp.py
agox/test/run_tests/tests_bh/script_bh_cluster_chgnet.py
agox/test/run_tests/tests_bh/script_bh_cluster_emt.py
agox/test/run_tests/tests_bh/script_bh_cluster_gpaw.py
agox/test/run_tests/tests_bh/script_bh_cluster_orca.py
agox/test/run_tests/tests_bh/script_bh_cluster_vasp.py
agox/test/run_tests/tests_bh/script_bh_surface_chgnet.py
agox/test/run_tests/tests_bh/script_bh_surface_emt.py
agox/test/run_tests/tests_bh/script_bh_surface_gpaw.py
agox/test/run_tests/tests_bh/script_bh_surface_vasp.py
agox/test/run_tests/tests_bh/test_bh.py
agox/test/run_tests/tests_bh/expected_outputs/bh_bulk_emt_test/confinement_plot_RattleGenerator.png
agox/test/run_tests/tests_bh/expected_outputs/bh_bulk_emt_test/db0.db
agox/test/run_tests/tests_bh/expected_outputs/bh_bulk_emt_test/db0_tracker.npz
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agox/test/run_tests/tests_block/script_block_rss.py
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agox/test/run_tests/tests_block/test_block_rss.py
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agox/test/run_tests/tests_ce/script_ce_gofee.py
agox/test/run_tests/tests_ce/test_ce_default_gofee.py
agox/test/run_tests/tests_ce/test_ce_gofee.py
agox/test/run_tests/tests_ce/expected_outputs/ce_default_gofee_test/confinement_plot_ComplementaryEnergyGenerator.png
agox/test/run_tests/tests_ce/expected_outputs/ce_default_gofee_test/confinement_plot_RandomGenerator.png
agox/test/run_tests/tests_ce/expected_outputs/ce_default_gofee_test/confinement_plot_RattleGenerator.png
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agox/test/run_tests/tests_ct/test_ct.py
agox/test/run_tests/tests_ct/expected_outputs/ct_test/db0.db
agox/test/run_tests/tests_ea/script_ea.py
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agox/test/run_tests/tests_ea/expected_outputs/ea_test/population_5.traj
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agox/test/run_tests/tests_gofee/script_gofee_bulk_gpaw.py
agox/test/run_tests/tests_gofee/script_gofee_bulk_vasp.py
agox/test/run_tests/tests_gofee/script_gofee_cluster_chgnet.py
agox/test/run_tests/tests_gofee/script_gofee_cluster_emt.py
agox/test/run_tests/tests_gofee/script_gofee_cluster_gpaw.py
agox/test/run_tests/tests_gofee/script_gofee_cluster_orca.py
agox/test/run_tests/tests_gofee/script_gofee_cluster_vasp.py
agox/test/run_tests/tests_gofee/script_gofee_surface_chgnet.py
agox/test/run_tests/tests_gofee/script_gofee_surface_emt.py
agox/test/run_tests/tests_gofee/script_gofee_surface_gpaw.py
agox/test/run_tests/tests_gofee/script_gofee_surface_vasp.py
agox/test/run_tests/tests_gofee/test_gofee.py
agox/test/run_tests/tests_gofee/expected_outputs/gofee_bulk_emt_test/confinement_plot_RandomGenerator.png
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agox/test/run_tests/tests_gofee/expected_outputs/gofee_cluster_emt_test/confinement_plot_RattleGenerator.png
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agox/test/run_tests/tests_gofee/expected_outputs/gofee_surface_emt_test/confinement_plot_RattleGenerator.png
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agox/test/run_tests/tests_rex/script_rex_emt.py
agox/test/run_tests/tests_rex/test_replica.py
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agox/test/run_tests/tests_rex/expected_outputs/rex_emt_test/confinement_plot_RattleGenerator.png
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agox/test/run_tests/tests_rss/script_rss_bulk_emt.py
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agox/test/run_tests/tests_rss/script_rss_cluster_chgnet.py
agox/test/run_tests/tests_rss/script_rss_cluster_emt.py
agox/test/run_tests/tests_rss/script_rss_cluster_gpaw.py
agox/test/run_tests/tests_rss/script_rss_cluster_orca.py
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agox/test/run_tests/tests_rss/script_rss_surface_chgnet.py
agox/test/run_tests/tests_rss/script_rss_surface_emt.py
agox/test/run_tests/tests_rss/script_rss_surface_gpaw.py
agox/test/run_tests/tests_rss/script_rss_surface_vasp.py
agox/test/run_tests/tests_rss/test.py
agox/test/run_tests/tests_rss/test_rss.py
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agox/test/run_tests/tests_schnet/test_schnet_bh.py
agox/test/run_tests/tests_symmetry/script_gofee_cluster_symmetry.py
agox/test/run_tests/tests_symmetry/script_gofee_slab_symmetry.py
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agox/test/run_tests/tests_symmetry/test_gofee_slab_symmetry.py
agox/test/run_tests/tests_symmetry/test_rss_cluster_symmetry.py
agox/test/run_tests/tests_symmetry/expected_outputs/gofee_cluster_symmetry_test/confinement_plot_RattleGeneratorSym.png
agox/test/run_tests/tests_symmetry/expected_outputs/gofee_cluster_symmetry_test/confinement_plot_SymmetryGenerator.png
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agox/test/run_tests/tests_symmetry/expected_outputs/gofee_cluster_symmetry_test/db0_tracker.npz
agox/test/run_tests/tests_symmetry/expected_outputs/gofee_slab_symmetry_test/confinement_plot_RattleGeneratorSym.png
agox/test/run_tests/tests_symmetry/expected_outputs/gofee_slab_symmetry_test/confinement_plot_SymmetryGenerator.png
agox/test/run_tests/tests_symmetry/expected_outputs/gofee_slab_symmetry_test/db0.db
agox/test/run_tests/tests_symmetry/expected_outputs/gofee_slab_symmetry_test/db0_tracker.npz
agox/test/run_tests/tests_symmetry/expected_outputs/rss_cluster_symmetry_test/confinement_plot_SymmetryGenerator.png
agox/test/run_tests/tests_symmetry/expected_outputs/rss_cluster_symmetry_test/db0.db
agox/test/run_tests/tests_symmetry/expected_outputs/rss_cluster_symmetry_test/db0_tracker.npz
agox/test/sampler_tests/sampler_test.py
agox/test/utils_tests/cache_test.py
agox/test/utils_tests/test_feature_dist_filter.py
agox/test/utils_tests/test_filters.py
agox/test/utils_tests/test_sparsifiers.py
agox/test/utils_tests/plot_tests/colors_test.py
agox/test/utils_tests/plot_tests/plot_atoms_test.py
agox/test/utils_tests/plot_tests/plot_cell_test.py
agox/test/utils_tests/plot_tests/utils_test.py