LICENSE
README.md
pyproject.toml
src/metalsurfer/__init__.py
src/metalsurfer/_csv_coerce.py
src/metalsurfer/_geom_pbc.py
src/metalsurfer/_logging.py
src/metalsurfer/_numeric_defaults.py
src/metalsurfer/_utils.py
src/metalsurfer/campaign_schema.py
src/metalsurfer/campaigns.py
src/metalsurfer/config.py
src/metalsurfer/conformers.py
src/metalsurfer/exceptions.py
src/metalsurfer/filters.py
src/metalsurfer/io_results.py
src/metalsurfer/models.py
src/metalsurfer/py.typed
src/metalsurfer/reporting.py
src/metalsurfer/result_paths.py
src/metalsurfer/symmetry.py
src/metalsurfer.egg-info/PKG-INFO
src/metalsurfer.egg-info/SOURCES.txt
src/metalsurfer.egg-info/dependency_links.txt
src/metalsurfer.egg-info/requires.txt
src/metalsurfer.egg-info/top_level.txt
src/metalsurfer/ml/__init__.py
src/metalsurfer/ml/bayesian.py
src/metalsurfer/ml/dataset.py
src/metalsurfer/ml/features.py
src/metalsurfer/ml/regression.py
src/metalsurfer/ml/schema.py
src/metalsurfer/optimization/__init__.py
src/metalsurfer/optimization/_cache.py
src/metalsurfer/optimization/_deps.py
src/metalsurfer/optimization/_model.py
src/metalsurfer/optimization/_optimize.py
src/metalsurfer/optimization/_validation.py
src/metalsurfer/placement/__init__.py
src/metalsurfer/placement/_cache_key.py
src/metalsurfer/placement/_constants.py
src/metalsurfer/placement/_material.py
src/metalsurfer/placement/clash.py
src/metalsurfer/placement/dissociative.py
src/metalsurfer/placement/generators.py
src/metalsurfer/placement/geometry.py
src/metalsurfer/placement/occupancy.py
src/metalsurfer/placement/orientation.py
src/metalsurfer/placement/policy.py
src/metalsurfer/placement/pose.py
src/metalsurfer/placement/site_classify.py
src/metalsurfer/placement/site_context.py
src/metalsurfer/placement/site_coords.py
src/metalsurfer/placement/site_enumeration.py
src/metalsurfer/placement/site_np.py
src/metalsurfer/placement/site_types.py
src/metalsurfer/placement/site_voronoi.py
src/metalsurfer/surface_prep/__init__.py
src/metalsurfer/surface_prep/_surfaces.py
src/metalsurfer/surface_prep/freeze.py
src/metalsurfer/surface_prep/prep.py
src/metalsurfer/workflow/__init__.py
src/metalsurfer/workflow/bayesian.py
src/metalsurfer/workflow/composite.py
src/metalsurfer/workflow/core.py
src/metalsurfer/workflow/placement_fill.py
src/metalsurfer/workflow/reference.py
src/metalsurfer/workflow/saturation.py
src/metalsurfer/workflow/shared.py
tests/test_bayesian.py
tests/test_campaign_schema.py
tests/test_campaigns.py
tests/test_config_validation.py
tests/test_conformers.py
tests/test_constraints.py
tests/test_dependency_behavior.py
tests/test_docs_config_fields.py
tests/test_docs_drift.py
tests/test_exceptions.py
tests/test_filters.py
tests/test_import.py
tests/test_integration_mlip_cpu_smoke.py
tests/test_integration_mlip_pipeline.py
tests/test_integration_physics.py
tests/test_integration_run_modes.py
tests/test_integration_seeded.py
tests/test_integration_water_cu_slab.py
tests/test_internal_utils.py
tests/test_io_results.py
tests/test_logging.py
tests/test_ml.py
tests/test_models.py
tests/test_observability.py
tests/test_optimization.py
tests/test_placement_fill.py
tests/test_reference.py
tests/test_saturation.py
tests/test_site_types.py
tests/test_surface_prep.py
tests/test_surfaces.py
tests/test_symmetry.py
tests/test_workflow.py
tests/test_workflow_autotune.py
tests/test_workflow_composite.py