| """`casmd-run <bundle_dir> [--ns N]` — drive the bundle's MD pipeline locally.""" |
| from __future__ import annotations |
| import argparse |
| import sys |
| from pathlib import Path |
|
|
| from casmd.run.gpu_check import detect_gpu, format_eta |
| from casmd.run.runner import run_md_locally |
|
|
|
|
| def build_parser() -> argparse.ArgumentParser: |
| p = argparse.ArgumentParser( |
| prog="casmd-run", |
| description="Run a CasMD bundle's MD pipeline locally (em → NVT → NPT → production → analyze).", |
| ) |
| p.add_argument("bundle_dir", type=Path, |
| help="Path to the unzipped CasMD bundle directory.") |
| p.add_argument("--ns", type=float, default=50.0, |
| help="Production length in nanoseconds (default: 50).") |
| return p |
|
|
|
|
| def main(argv: list[str] | None = None) -> int: |
| args = build_parser().parse_args(argv) |
|
|
| gpu = detect_gpu() |
| eta_hours = args.ns * 24 / max(gpu.est_ns_per_day, 0.1) |
| print(f"Hardware: {gpu.kind} — {gpu.name}") |
| print(f"Estimate: {gpu.est_ns_per_day:.0f} ns/day") |
| print(f"Target run: {args.ns:g} ns → {format_eta(eta_hours)}") |
| print(f"Bundle: {args.bundle_dir.resolve()}") |
| if gpu.kind != "nvidia": |
| print(f"\n⚠ {gpu.recommendation}\n") |
|
|
| def _print(evt) -> None: |
| if evt.current_step is not None: |
| print(f" step {evt.current_step:>12,} t={evt.current_time_ps:8.1f} ps", flush=True) |
| if evt.ns_per_day is not None: |
| print(f" Performance: {evt.ns_per_day:.2f} ns/day", flush=True) |
|
|
| result = run_md_locally( |
| bundle_dir=args.bundle_dir, |
| production_ns=args.ns, |
| on_progress=_print, |
| ) |
| print(f"\nDone in {result.wall_time_seconds:.0f} s. exit={result.exit_code}") |
| return result.exit_code |
|
|
|
|
| if __name__ == "__main__": |
| raise SystemExit(main()) |
|
|
