LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
setup.py
agox/__init__.py
agox/main.py
agox/module.py
agox/observer.py
agox/tracker.py
agox/writer.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/candidates/ABC_candidate.py
agox/candidates/__init__.py
agox/candidates/standard.py
agox/cli/__init__.py
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agox/cli/cli_example.py
agox/cli/cli_graph_sorting.py
agox/cli/cli_notebook.py
agox/cli/main.py
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agox/collectors/__init__.py
agox/collectors/parallel_tempering.py
agox/collectors/ray_collector.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
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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/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
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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/models/ABC_model.py
agox/models/__init__.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
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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
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agox/models/descriptors/fingerprint_jax/__init__.py
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agox/postprocessors/relax.py
agox/postprocessors/surface_centering.py
agox/postprocessors/wrap.py
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agox/samplers/__init__.py
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agox/samplers/fixed_sampler.py
agox/samplers/genetic.py
agox/samplers/kernel_similarity.py
agox/samplers/kmeans.py
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agox/test/empty_cache.py
agox/test/test_utils.py
agox/test/acquisitor_test/test_lcb.py
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agox/test/datasets/B12-dataset.traj
agox/test/datasets/C30-dataset.traj
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