LICENSE.txt
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/acquisitors/ABC_acquisitor.py
agox/acquisitors/EI.py
agox/acquisitors/LCB.py
agox/acquisitors/LCB_penalty.py
agox/acquisitors/LCB_power.py
agox/acquisitors/__init__.py
agox/acquisitors/meta_acquisitor.py
agox/acquisitors/replica_exchange/__init__.py
agox/acquisitors/replica_exchange/default.py
agox/analysis/__init__.py
agox/analysis/search_analysis.py
agox/analysis/search_data.py
agox/analysis/criterion/__init__.py
agox/analysis/criterion/distance.py
agox/analysis/criterion/threshold.py
agox/analysis/criterion/base_criterion/__init__.py
agox/analysis/criterion/base_criterion/base_criterion.py
agox/analysis/criterion/base_criterion/discrete_distribution.py
agox/analysis/plot/__init__.py
agox/analysis/plot/property_plot.py
agox/analysis/plot/success_plot.py
agox/analysis/property/__init__.py
agox/analysis/property/descriptor_property.py
agox/analysis/property/energy.py
agox/analysis/property/free_energy.py
agox/analysis/property/property.py
agox/candidates/ABC_candidate.py
agox/candidates/__init__.py
agox/candidates/standard.py
agox/cli/__init__.py
agox/cli/cli_analysis.py
agox/cli/cli_convert.py
agox/cli/cli_graph_sorting.py
agox/cli/cli_notebook.py
agox/cli/cli_plot.py
agox/cli/main.py
agox/collectors/ABC_collector.py
agox/collectors/__init__.py
agox/collectors/ray_collector.py
agox/collectors/replica_exchange.py
agox/collectors/standard.py
agox/databases/ABC_database.py
agox/databases/__init__.py
agox/databases/concurrent_ordered.py
agox/databases/database.py
agox/databases/database_concurrent.py
agox/databases/database_utilities.py
agox/environments/ABC_environment.py
agox/environments/__init__.py
agox/environments/environment.py
agox/evaluators/ABC_evaluator.py
agox/evaluators/__init__.py
agox/evaluators/local_optimization.py
agox/evaluators/rattle.py
agox/evaluators/single_point.py
agox/generators/ABC_generator.py
agox/generators/MD.py
agox/generators/__init__.py
agox/generators/ce_generator.py
agox/generators/cog.py
agox/generators/permutation.py
agox/generators/random.py
agox/generators/rattle.py
agox/generators/replace.py
agox/generators/reuse.py
agox/generators/sampling.py
agox/generators/steepest_descent.py
agox/generators/symmetry.py
agox/generators/symmetry_permutation.py
agox/generators/symmetry_rattle.py
agox/generators/block_generators/ABC_block.py
agox/generators/block_generators/__init__.py
agox/generators/block_generators/block_potential.py
agox/generators/block_generators/random.py
agox/generators/block_generators/rattle.py
agox/generators/complementary_energy/__init__.py
agox/generators/complementary_energy/ce_calculators.py
agox/generators/complementary_energy/attractor_methods/ABC_attractors.py
agox/generators/complementary_energy/attractor_methods/__init__.py
agox/generators/complementary_energy/attractor_methods/ce_attractors_another_structure.py
agox/generators/complementary_energy/attractor_methods/ce_attractors_current_structure.py
agox/generators/complementary_energy/attractor_methods/ce_attractors_interpolation.py
agox/generators/complementary_energy/attractor_methods/ce_attractors_kmeans.py
agox/generators/symmetry_utils/__init__.py
agox/generators/symmetry_utils/symmetry_enforcer.py
agox/generators/symmetry_utils/symmetry_groups.py
agox/helpers/__init__.py
agox/helpers/confinement.py
agox/helpers/gpaw_io.py
agox/helpers/gpaw_subprocess.py
agox/main/__init__.py
agox/main/agox.py
agox/main/state.py
agox/models/ABC_model.py
agox/models/__init__.py
agox/models/ase_model.py
agox/models/composition_model.py
agox/models/GPR/GPR.py
agox/models/GPR/__init__.py
agox/models/GPR/local_mean.py
agox/models/GPR/sGPR.py
agox/models/GPR/sGPR_ensemble.py
agox/models/GPR/kernels/__init__.py
agox/models/GPR/kernels/kernels.py
agox/models/GPR/priors/__init__.py
agox/models/GPR/priors/repulsive.c
agox/models/GPR/priors/repulsive.pyx
agox/models/GPR/priors/setup.py
agox/models/datasets/__init__.py
agox/models/datasets/loader.py
agox/models/descriptors/ABC_descriptor.py
agox/models/descriptors/__init__.py
agox/models/descriptors/acsf.py
agox/models/descriptors/exponential_density.py
agox/models/descriptors/fingerprint.py
agox/models/descriptors/scale_select_descriptor.py
agox/models/descriptors/simple_fingerprint.py
agox/models/descriptors/soap.py
agox/models/descriptors/spectral_graph_descriptor.py
agox/models/descriptors/type_descriptor.py
agox/models/descriptors/voronoi.py
agox/models/descriptors/voronoi_site.py
agox/models/descriptors/fingerprint_cython/__init__.py
agox/models/descriptors/fingerprint_cython/angular_fingerprintFeature_cy.c
agox/models/descriptors/fingerprint_cython/angular_fingerprintFeature_cy.pyx
agox/models/descriptors/fingerprint_cython/setup.py
agox/models/descriptors/fingerprint_jax/__init__.py
agox/models/descriptors/fingerprint_jax/fingerprint_jax.py
agox/models/descriptors/fingerprint_jax/utils.py
agox/models/priors/constant.py
agox/models/schnetpack/__init__.py
agox/models/schnetpack/schnetpack.py
agox/observer/__init__.py
agox/observer/finalization_handler.py
agox/observer/observer.py
agox/observer/observer_handler.py
agox/observer/observer_method.py
agox/postprocessors/ABC_postprocess.py
agox/postprocessors/__init__.py
agox/postprocessors/centering.py
agox/postprocessors/disjoint_filtering.py
agox/postprocessors/minimum_dist.py
agox/postprocessors/relax.py
agox/postprocessors/surface_centering.py
agox/postprocessors/wrap.py
agox/postprocessors/ray_relax/__init__.py
agox/postprocessors/ray_relax/ray_relax.py
agox/postprocessors/ray_relax/remote_relax.py
agox/samplers/ABC_sampler.py
agox/samplers/__init__.py
agox/samplers/concurrent_tempering.py
agox/samplers/fixed_sampler.py
agox/samplers/genetic.py
agox/samplers/kernel_similarity.py
agox/samplers/kmeans.py
agox/samplers/metropolis.py
agox/samplers/spectral_graph.py
agox/samplers/replica_exchange/__init__.py
agox/samplers/replica_exchange/rate_tracker.py
agox/samplers/replica_exchange/replica_exchange.py
agox/samplers/replica_exchange/sample.py
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/descriptor_tests/soap_test.py
agox/test/descriptor_tests/spectral_graph_test.py
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/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/modifying_examples/confinement_examples.py
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
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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_block/script_block_bh.py
agox/test/run_tests/tests_block/script_block_rss.py
agox/test/run_tests/tests_block/test_block_bh.py
agox/test/run_tests/tests_block/test_block_rss.py
agox/test/run_tests/tests_ce/script_ce_default_gofee.py
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
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agox/test/run_tests/tests_ct/test_ct.py
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agox/test/run_tests/tests_ea/test_ea.py
agox/test/run_tests/tests_gofee/script_gofee_bulk_chgnet.py
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agox/test/run_tests/tests_lgpr_bh/test_lgpr_bh.py
agox/test/run_tests/tests_md/script_md_bh.py
agox/test/run_tests/tests_md/test_md_bh.py
agox/test/run_tests/tests_pt/script_rex.py
agox/test/run_tests/tests_pt/test_rex.py
agox/test/run_tests/tests_rex/script_rex_dft.py
agox/test/run_tests/tests_rex/script_rex_emt.py
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agox/test/run_tests/tests_symmetry/script_gofee_cluster_symmetry.py
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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
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agox/utils/filters/feature_distance.py
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agox/utils/ray/actor.py
agox/utils/ray/pool.py
agox/utils/ray/pool_startup.py
agox/utils/ray/pool_user.py
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