test_simulation

Create temporary simulation directory with required files.

Create mock BuildInput for bilayer simulation.

Create mock BuildInput for mixedbox simulation.

Create sample DataFrame for analysis data.

Test Simulation initialization with BuildInput provided.

Test Simulation initialization without BuildInput.

Test initialization with non-directory raises error.

Test initialization with nonexistent path raises error.

Test build_input property returns existing instance.

Test build_input property loads from YAML if not provided.

Test metadata property generates correct structure for bilayer.

Test metadata property generates correct structure for mixedbox.

Test analysis_dir property returns correct path.

Test registry property lazy-loads AnalysisRegistry.

Test registry property returns same instance on multiple calls.

Test saving metadata to disk.

Test loading metadata from disk.

Test loading nonexistent metadata raises FileNotFoundError.

Test save/load metadata round-trip preserves data.

Test saving analysis creates parquet and updates registry.

Test save_analysis creates .analysis directory if needed.

Test save_analysis stores extra metadata.

Test loading analysis from parquet.

Test loading nonexistent analysis raises FileNotFoundError.

Test save/load analysis round-trip preserves data.

Test list_analyses returns empty list when no analyses exist.

Test list_analyses returns analysis names.

Test run_analysis with unregistered analysis raises ValueError.

Test run_analysis executes a registered analysis.

Test run_analysis executes and saves result.

run_analysis should drop kwargs not accepted by the analysis function.

Test check_integrity returns valid for complete simulation.

Test check_integrity detects missing metadata.

Test check_integrity detects missing BuildInput YAML.

Test check_integrity detects registry issues.

Test saving and loading last-frame PDB artifact.

Test registry integrity detects artifact checksum mismatch.

Test registry integrity detects missing artifact files.

Test removing artifact files and registry entries.

Test discover_build_input static method.

Test discover_build_input raises if no YAML found.

Test discover_build_input raises if no valid BuildInput.

Test discover_build_input raises if multiple valid YAMLs.

Test discover_build_input raises for nonexistent directory.

Test Simulation accepts string path.

Test ANALYSIS_REGISTRY includes expected bilayer analyses.

Test ANALYSIS_REGISTRY includes expected mixedbox analyses.

Test ARTIFACT_REGISTRY includes expected artifact entries.