"""Portable paths and provenance safeguards; no scientific computations.""" from __future__ import annotations import argparse import hashlib import importlib.metadata import json import platform import sys from pathlib import Path HERE = Path(__file__).resolve().parent REPOSITORY = HERE.parents[1] def add_path_arguments(parser: argparse.ArgumentParser, *, inputs: bool = True) -> None: if inputs: parser.add_argument("--data-dir", type=Path, default=REPOSITORY / "data/raw") parser.add_argument("--features", type=Path, default=REPOSITORY / "data/features/complex_features_ligand_protein_d256_seed0.npy") parser.add_argument("--feature-ids", type=Path, default=REPOSITORY / "data/features/complex_feature_ids.csv", help="Required one-column CSV of producer-verified IDs in feature-row order.") parser.add_argument("--descriptors", type=Path, default=REPOSITORY / "data/descriptors/moad_physical_descriptors_filtered.csv") parser.add_argument("--fold-split", "--fold-file", dest="fold_split", type=Path, default=REPOSITORY / "data/splits/moad_5fold_split_seed42.csv") parser.add_argument("--output-dir", type=Path, default=REPOSITORY / "outputs/acquisition") def fingerprint(value: object) -> str: return hashlib.sha256(json.dumps(value, sort_keys=True, separators=(",", ":"), allow_nan=False).encode()).hexdigest() def environment_versions() -> dict[str, str]: versions = {"python": platform.python_version(), "platform": platform.platform()} for distribution in ("numpy", "pandas", "scikit-learn"): versions[distribution] = importlib.metadata.version(distribution) return versions def previous_checkpoint_size(last_checkpoint: int, checkpoint_targets: dict[int, int]) -> int: """Start the next incremental export after the last COMPLETED checkpoint.""" if last_checkpoint == 0: return 0 if last_checkpoint not in checkpoint_targets: raise ValueError(f"Unknown completed checkpoint: {last_checkpoint}") return checkpoint_targets[last_checkpoint] def verify_existing_run(run_root: Path, expected_fingerprint: str, *, resume: bool) -> bool: """Check identity before reading state, skipping completion, or writing outputs. Return True only for a completed run with matching release provenance. Historical outputs without this metadata are deliberately not modified. """ manifest_path = run_root / "run_state/run_manifest.json" if not run_root.exists() or not any(run_root.iterdir()): return False if not resume: raise FileExistsError(f"Output run already exists: {run_root}. Use a fresh --output-dir.") if not manifest_path.exists(): raise RuntimeError(f"Existing run lacks release provenance: {run_root}. Keep historical outputs unchanged and use a fresh --output-dir.") manifest = json.loads(manifest_path.read_text()) if manifest.get("configuration_fingerprint") != expected_fingerprint: raise RuntimeError(f"Inputs, code, environment, or run configuration changed: {run_root}. Use a fresh --output-dir.") marker = run_root / "run_state/complete.json" if not marker.exists(): return False complete = json.loads(marker.read_text()) if complete.get("configuration_fingerprint") != expected_fingerprint or complete.get("checkpoints") != 100: raise RuntimeError(f"Invalid completion marker: {marker}") final_paths = ( "strict_score_matrices/strict_score_100pct.csv", "queried_cells/cumulative/queried_100pct.csv", "queried_cells/newly_queried/queried_100pct.csv", ) if not all((run_root / path).is_file() for path in final_paths): raise RuntimeError(f"Completion marker exists but final exports are missing: {run_root}") return True def invocation_arguments(args: argparse.Namespace) -> dict[str, object]: """Record selected jobs; paths and environment variables are not serialized.""" return { "methods": list(args.methods), "folds": list(args.folds), "seeds": list(args.seeds), "smoke_test": bool(getattr(args, "smoke_test", False)), "resume": not bool(getattr(args, "no_resume", False)), }