LICENSE
README.md
pyproject.toml
benchmark/benchmark_Pt.py
benchmark/benchmark_Pt_surface_graphite.py
benchmark/benchmark_common.py
docs/source/conf.py
examples/example_pt5_2oh_graphite.py
examples/example_pt5_gas.py
examples/example_pt5_graphite.py
examples/example_pt5_oh_gas.py
scgo/__init__.py
scgo/constants.py
scgo/exceptions.py
scgo/param_presets.py
scgo/runner_api.py
scgo/system_types.py
scgo.egg-info/PKG-INFO
scgo.egg-info/SOURCES.txt
scgo.egg-info/dependency_links.txt
scgo.egg-info/requires.txt
scgo.egg-info/top_level.txt
scgo/algorithms/__init__.py
scgo/algorithms/basinhopping_go.py
scgo/algorithms/ga_common.py
scgo/algorithms/geneticalgorithm_go_torchsim.py
scgo/algorithms/simple_go.py
scgo/ase_ga_patches/__init__.py
scgo/ase_ga_patches/_vector_utils.py
scgo/ase_ga_patches/cutandsplicepairing.py
scgo/ase_ga_patches/population.py
scgo/ase_ga_patches/standardmutations.py
scgo/calculators/__init__.py
scgo/calculators/ase_batch_relaxer.py
scgo/calculators/mace_helpers.py
scgo/calculators/orca_helpers.py
scgo/calculators/torchsim_helpers.py
scgo/calculators/uma_helpers.py
scgo/calculators/vasp_helpers.py
scgo/cluster_adsorbate/__init__.py
scgo/cluster_adsorbate/combine.py
scgo/cluster_adsorbate/config.py
scgo/cluster_adsorbate/constraints.py
scgo/cluster_adsorbate/feasibility.py
scgo/cluster_adsorbate/geometry.py
scgo/cluster_adsorbate/hierarchical.py
scgo/cluster_adsorbate/placement.py
scgo/cluster_adsorbate/relax.py
scgo/cluster_adsorbate/reposition.py
scgo/cluster_adsorbate/rigid.py
scgo/cluster_adsorbate/validation.py
scgo/database/__init__.py
scgo/database/cache.py
scgo/database/connection.py
scgo/database/constants.py
scgo/database/discovery.py
scgo/database/exceptions.py
scgo/database/health.py
scgo/database/helpers.py
scgo/database/manager.py
scgo/database/metadata.py
scgo/database/registry.py
scgo/database/schema.py
scgo/database/streaming.py
scgo/database/sync.py
scgo/database/transactions.py
scgo/initialization/__init__.py
scgo/initialization/atomic_radii.py
scgo/initialization/candidate_discovery.py
scgo/initialization/geometry_helpers.py
scgo/initialization/initialization_config.py
scgo/initialization/initializers.py
scgo/initialization/random_spherical.py
scgo/initialization/seed_combiners.py
scgo/initialization/steric_scoring.py
scgo/initialization/strategy_allocation.py
scgo/initialization/templates.py
scgo/minima_search/__init__.py
scgo/minima_search/core.py
scgo/surface/__init__.py
scgo/surface/composition.py
scgo/surface/config.py
scgo/surface/constraints.py
scgo/surface/deposition.py
scgo/surface/fragment_templates.py
scgo/surface/objectives.py
scgo/surface/pbc.py
scgo/surface/presets.py
scgo/surface/validation.py
scgo/ts_search/__init__.py
scgo/ts_search/parallel_neb.py
scgo/ts_search/transition_state.py
scgo/ts_search/transition_state_io.py
scgo/ts_search/transition_state_run.py
scgo/ts_search/ts_network.py
scgo/ts_search/ts_statistics.py
scgo/utils/__init__.py
scgo/utils/atoms_helpers.py
scgo/utils/comparators.py
scgo/utils/diversity_scorer.py
scgo/utils/fitness_strategies.py
scgo/utils/helpers.py
scgo/utils/logging.py
scgo/utils/mlip_extras.py
scgo/utils/mutation_weights.py
scgo/utils/optimizer_utils.py
scgo/utils/parallel_workers.py
scgo/utils/rng_helpers.py
scgo/utils/run_helpers.py
scgo/utils/run_tracking.py
scgo/utils/runtime_warnings.py
scgo/utils/timing_report.py
scgo/utils/torchsim_policy.py
scgo/utils/ts_provenance.py
scgo/utils/ts_runner_kwargs.py
scgo/utils/validation.py
tests/__init__.py
tests/conftest.py
tests/constants.py
tests/test_optimization_algorithm_select.py
tests/test_optional_extras_smoke.py
tests/test_runner_surface.py
tests/test_utils.py
tests/algorithms/__init__.py
tests/algorithms/test_adsorbate_ga_acceptance.py
tests/algorithms/test_adsorbate_operator_weights.py
tests/algorithms/test_algorithms_ga_common.py
tests/algorithms/test_core_adsorbate_ga_tags.py
tests/algorithms/test_edge_cases.py
tests/algorithms/test_ga_operator_acceptance.py
tests/algorithms/test_geneticalgorithm_generational.py
tests/algorithms/test_geneticalgorithm_logging.py
tests/algorithms/test_reproducibility.py
tests/algorithms/test_validation.py
tests/ase_ga_patches/__init__.py
tests/ase_ga_patches/test_ase_ga_patches.py
tests/ase_ga_patches/test_ga_mutations.py
tests/ase_ga_patches/test_ga_pairing.py
tests/ase_ga_patches/test_population_selection.py
tests/ase_ga_patches/test_retry_reduction.py
tests/ase_ga_patches/test_surface_coherence.py
tests/benchmarks/__init__.py
tests/benchmarks/test_benchmarks.py
tests/calculators/__init__.py
tests/calculators/test_calculators.py
tests/calculators/test_torchsim_fixatoms_mapping.py
tests/calculators/test_torchsim_helpers.py
tests/calculators/test_uma_helpers.py
tests/cluster_adsorbate/test_fragment_reposition.py
tests/cluster_adsorbate/test_frozen_adsorbate_geometry.py
tests/cluster_adsorbate/test_general_adsorbate.py
tests/cluster_adsorbate/test_multi_fragment_placement.py
tests/cluster_adsorbate/test_multi_fragment_site_metadata.py
tests/cluster_adsorbate/test_oh_on_pt_cluster.py
tests/cluster_adsorbate/test_placement_heuristics.py
tests/cluster_adsorbate/test_site_diversity.py
tests/database/__init__.py
tests/database/test_database_core.py
tests/database/test_database_metadata_adapter.py
tests/database/test_initialization_cache.py
tests/database/test_mark_final_minima.py
tests/database/test_mark_final_minima_dbpaths.py
tests/database/test_parallel_worker_ase_compat.py
tests/database/test_persist_provenance.py
tests/database/test_registry.py
tests/database/test_require_json1.py
tests/database/test_schema_utils.py
tests/initialization/__init__.py
tests/initialization/test_atomic_radii.py
tests/initialization/test_atomic_radii_blmin.py
tests/initialization/test_batch_initialization.py
tests/initialization/test_composition_matching.py
tests/initialization/test_connectivity.py
tests/initialization/test_geometry_helpers.py
tests/initialization/test_init_canonical_mtime.py
tests/initialization/test_init_common.py
tests/initialization/test_init_logging.py
tests/initialization/test_init_random_spherical.py
tests/initialization/test_init_seed_growth.py
tests/initialization/test_init_smart.py
tests/initialization/test_init_template.py
tests/initialization/test_initialization_modes.py
tests/initialization/test_mixed_compositions.py
tests/initialization/test_parameter_sensitivity.py
tests/initialization/test_path_prefilter.py
tests/initialization/test_seed_combiners.py
tests/initialization/test_template_discovery_logs.py
tests/initialization/test_template_facet_vertex.py
tests/initialization/test_templates.py
tests/integration/__init__.py
tests/integration/test_integration.py
tests/integration/test_main_final_tagging.py
tests/integration/test_run_api.py
tests/integration/test_run_go_surface.py
tests/integration/test_runners_emulation.py
tests/minima_search/__init__.py
tests/minima_search/test_minima_search.py
tests/minima_search/test_output.py
tests/minima_search/test_run_tracking.py
tests/param_presets/__init__.py
tests/param_presets/test_param_presets.py
tests/param_presets/test_param_presets_and_run_helpers.py
tests/surface/__init__.py
tests/surface/test_hierarchical_deposition.py
tests/surface/test_mobile_symbol_validation.py
tests/surface/test_slab_ga_metadata.py
tests/surface/test_slab_ordering_contract.py
tests/surface/test_slab_pbc.py
tests/surface/test_supported_cluster_binding.py
tests/surface/test_surface_constraints.py
tests/surface/test_surface_deposition.py
tests/surface/test_surface_ga_smoke.py
tests/surface/test_surface_ga_torchsim.py
tests/ts_search/__init__.py
tests/ts_search/test_neb_blockwise_alignment.py
tests/ts_search/test_parallel_neb.py
tests/ts_search/test_surface_neb_alignment.py
tests/ts_search/test_ts_final_minima_integration.py
tests/ts_search/test_ts_integration.py
tests/ts_search/test_ts_integration_cu4_mace.py
tests/ts_search/test_ts_interpolation_mic.py
tests/ts_search/test_ts_network.py
tests/ts_search/test_ts_postprocessing.py
tests/ts_search/test_ts_robustness.py
tests/ts_search/test_ts_search.py
tests/ts_search/test_ts_search_forces_failures.py
tests/utils/__init__.py
tests/utils/test_atoms_helpers.py
tests/utils/test_diversity_scorer.py
tests/utils/test_fitness_strategies.py
tests/utils/test_helpers.py
tests/utils/test_is_true_minimum.py
tests/utils/test_logging_trace_method.py
tests/utils/test_mutation_weights.py
tests/utils/test_optimizer_utils.py
tests/utils/test_rng_helpers.py
tests/utils/test_torchsim_policy.py
tests/utils/test_verbosity.py