"""Phase 1 pipeline runner — executes all Phase 1 scripts in sequence. This script runs the complete Phase 1 pipeline: 1. Electrochemical stability windows (Li/Na entries) 2. CAVD channel dimensionality (all Li/Na entries with structures) 3. SSE candidate score (all entries, 5-gate system) 4. Mechanical properties (all entries, geometric proxy) 5. Oxidation states (all entries, BVA + heuristic) 6. JARVIS EaH (internal convex hull) 7. Commercial-safe edition extraction 8. Garnet enrichment (structure-based reclassification) Usage: python scripts/run_phase1_pipeline.py # full pipeline python scripts/run_phase1_pipeline.py --steps 1,3,5 # specific steps only python scripts/run_phase1_pipeline.py --dry-run # stats only, no writes python scripts/run_phase1_pipeline.py --skip-write # compute but don't save """ import sys, time, argparse, subprocess from pathlib import Path SCRIPTS_DIR = Path(__file__).resolve().parent BASE_DIR = SCRIPTS_DIR.parent STEPS = { 1: ("Electrochemical Windows", "compute_electrochemical_windows.py", ["python", "scripts/compute_electrochemical_windows.py", "--subset", "full"]), 2: ("CAVD Channel Dimensionality", "compute_cavd_channel_dimensionality.py", ["python", "scripts/compute_cavd_channel_dimensionality.py", "--subset", "full"]), 3: ("SSE Candidate Score", "compute_sse_candidate_score.py", ["python", "scripts/compute_sse_candidate_score.py", "--subset", "full"]), 4: ("Mechanical Properties", "compute_mechanical_properties.py", ["python", "scripts/compute_mechanical_properties.py"]), 5: ("Oxidation States", "compute_oxidation_states.py", ["python", "scripts/compute_oxidation_states.py"]), 6: ("JARVIS EaH", "compute_jarvis_hull_energy.py", ["python", "scripts/compute_jarvis_hull_energy.py"]), 7: ("Commercial-Safe Edition", "extract_commercial_safe_edition.py", ["python", "scripts/extract_commercial_safe_edition.py"]), 8: ("Garnet Enrichment", "enrich_garnet_family.py", ["python", "scripts/enrich_garnet_family.py"]), } STEP_ORDER = [1, 2, 3, 4, 5, 6, 7, 8] def main(): parser = argparse.ArgumentParser(description="Phase 1 pipeline runner") parser.add_argument("--steps", type=str, default=None, help="Comma-separated step numbers (e.g. 1,3,5)") parser.add_argument("--dry-run", action="store_true", help="Add --dry-run to all scripts") parser.add_argument("--skip-write", action="store_true", help="Add --dry-run to dataset-modifying scripts") args = parser.parse_args() if args.steps: selected_steps = [int(s.strip()) for s in args.steps.split(",")] else: selected_steps = STEP_ORDER print("=" * 60) print(" PHASE 1 PIPELINE") print(" 8 steps to transform Scandium-Dataset into SSB screening resource") print("=" * 60) total_start = time.time() for step_num in selected_steps: if step_num not in STEPS: print(f"\n [SKIP] Step {step_num}: unknown") continue name, script, base_cmd = STEPS[step_num] print(f"\n{'─' * 60}") print(f" Step {step_num}/8: {name}") print(f" Script: scripts/{script}") print(f"{'─' * 60}") cmd = list(base_cmd) if args.dry_run or args.skip_write: cmd.append("--dry-run") step_start = time.time() print(f" Running: {' '.join(cmd)}") print() result = subprocess.run(cmd, cwd=str(BASE_DIR), capture_output=True, text=True) # Print stdout for line in result.stdout.split("\n"): print(f" {line}") if result.stderr.strip(): print(f"\n stderr:") for line in result.stderr.strip().split("\n"): print(f" ! {line}") if result.returncode != 0: print(f"\n [FAILED] exit code {result.returncode}") if not args.dry_run: print(" Aborting pipeline.") sys.exit(1) elapsed = time.time() - step_start print(f"\n [{elapsed/60:.1f} min]") total_elapsed = time.time() - total_start print(f"\n{'=' * 60}") print(f" Pipeline complete: {len(selected_steps)} steps in {total_elapsed/60:.1f} min") print(f"{'=' * 60}") if __name__ == "__main__": main()