README.md
pyproject.toml
src/metalsurfer/__init__.py
src/metalsurfer/_logging.py
src/metalsurfer/_utils.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/optimization.py
src/metalsurfer/py.typed
src/metalsurfer/surfaces.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/predict.py
src/metalsurfer/ml/regression.py
src/metalsurfer/ml/reproduce.py
src/metalsurfer/ml/schema.py
src/metalsurfer/placement/__init__.py
src/metalsurfer/placement/_constants.py
src/metalsurfer/placement/_material.py
src/metalsurfer/placement/generators.py
src/metalsurfer/placement/geometry.py
src/metalsurfer/placement/policy.py
src/metalsurfer/placement/sites.py
src/metalsurfer/surface_prep/__init__.py
src/metalsurfer/surface_prep/prep.py
src/metalsurfer/workflow/__init__.py
src/metalsurfer/workflow/bayesian.py
src/metalsurfer/workflow/core.py
src/metalsurfer/workflow/reference.py
src/metalsurfer/workflow/saturation.py
src/metalsurfer/workflow/shared.py
tests/test_bayesian.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_exceptions.py
tests/test_filters.py
tests/test_import.py
tests/test_integration_co2_mof.py
tests/test_integration_ethene_ru.py
tests/test_integration_h2_pt12.py
tests/test_integration_h2_ru_slab.py
tests/test_integration_seeded.py
tests/test_ml.py
tests/test_models.py
tests/test_observability.py
tests/test_optimization.py
tests/test_placement.py
tests/test_saturation.py
tests/test_surface_prep.py
tests/test_surfaces.py
tests/test_symmetry.py
tests/test_workflow.py