"""Bounded integration smoke test; creates artifacts only in a temporary directory.""" from __future__ import annotations import copy import json import subprocess import sys import tempfile from pathlib import Path import numpy as np import torch import yaml from torch.utils.data import DataLoader PROJECT_ROOT = Path(__file__).resolve().parents[1] if str(PROJECT_ROOT) not in sys.path: sys.path.insert(0, str(PROJECT_ROOT)) from models.dataset import E3Dataset, generate_e3_hdf5 # noqa: E402 from models.pde import periodic_neighbor_indices # noqa: E402 from scripts.inference import atomic_json, atomic_npz, compute_metrics # noqa: E402 from scripts.train import build_model, load_config, rmse_loss, rollout_batch # noqa: E402 def main() -> None: canonical = load_config(PROJECT_ROOT / "config/config.yaml") assert canonical["model"]["hidden_dim"] == 164 assert canonical["model"]["time_window"] == 25 neighbors = periodic_neighbor_indices(40, canonical["model"]["neighbor_offsets"]) assert neighbors.shape == (40, 6) assert torch.all(torch.tensor([row.unique().numel() == 6 for row in neighbors])) with tempfile.TemporaryDirectory(prefix="mp_pde_smoke_") as temporary_directory: root = Path(temporary_directory) config = copy.deepcopy(canonical) config["data"]["num_time_points"] = 50 config["data"]["high_resolution_nx"] = 40 config["data"]["resolution"] = 40 config["data"]["train_samples"] = 1 config["data"]["valid_samples"] = 1 config["data"]["test_samples"] = 1 config["data"]["parallel_generation"].update({"workers": 2, "max_in_flight": 2, "flush_every": 1}) config["visualization"]["time_indices"] = [25, 30, 40, 49] data_path = root / "e3_smoke.h5" generate_e3_hdf5(config, data_path, sample_counts={"train": 1, "valid": 1, "test": 1}) partial_path = data_path.with_suffix(data_path.suffix + ".partial") data_path.replace(partial_path) generate_e3_hdf5(config, data_path, sample_counts={"train": 1, "valid": 1, "test": 1}) dataset = E3Dataset(data_path, "test", expected_nt=50, expected_nx=40) batch = next(iter(DataLoader(dataset, batch_size=1, shuffle=False))) device = torch.device("cuda" if torch.cuda.is_available() else "cpu") model = build_model(config).to(device) window = 25 history = batch["u"][:, :window].transpose(1, 2).to(device) target = batch["u"][:, window : 2 * window].transpose(1, 2).to(device) times = batch["t"] prediction = model( history, batch["x"].to(device), times[:, window - 1].to(device), batch["params"].to(device), (times[:, 1] - times[:, 0]).to(device), ) assert prediction.shape == (1, 40, 25) loss = rmse_loss(prediction, target, 1.0e-12) loss.backward() assert np.isfinite(float(loss.detach().cpu())) checkpoint_path = root / "smoke_checkpoint.pth" torch.save({"model_state": model.state_dict(), "resolved_config": config}, checkpoint_path) reloaded = build_model(config).to(device) reloaded.load_state_dict(torch.load(checkpoint_path, map_location=device, weights_only=False)["model_state"], strict=True) reloaded.eval() rollout = rollout_batch(reloaded, batch, device, window).cpu().numpy() target_array = batch["u"].numpy() metrics = compute_metrics(rollout, target_array, window) assert np.isfinite(metrics["accumulated_mse"]) results = root / "results" per_time_mse = metrics.pop("per_time_mse") atomic_npz( results / "predictions.npz", prediction=rollout, target=target_array, x=batch["x"][0].numpy(), t=batch["t"][0].numpy(), params=batch["params"].numpy(), sample_indices=batch["index"].numpy(), forecast_start_index=np.asarray(window, dtype=np.int64), per_time_mse=per_time_mse, ) atomic_json(results / "metrics.json", {**metrics, "samples": 1}) with (results / "train_history.json").open("w", encoding="utf-8") as stream: json.dump([{"epoch": 0, "train_rmse": float(loss.detach().cpu()), "validation_bundle_rmse": float(loss.detach().cpu()), "validation_accumulated_mse": metrics["accumulated_mse"]}], stream) config["paths"].update( {"predictions": str(results / "predictions.npz"), "metrics": str(results / "metrics.json"), "train_history": str(results / "train_history.json"), "results": str(results)} ) smoke_config = root / "config.yaml" with smoke_config.open("w", encoding="utf-8") as stream: yaml.safe_dump(config, stream, sort_keys=False) subprocess.run([sys.executable, str(PROJECT_ROOT / "scripts/result.py"), "--config", str(smoke_config)], check=True) for name in ("e3_rollout.png", "e3_error.png", "training_curve.png"): assert (results / name).is_file() and (results / name).stat().st_size > 0 print( f"smoke_ok device={device} loss={float(loss.detach().cpu()):.8e} " f"accumulated_mse={metrics['accumulated_mse']:.8e}", flush=True, ) if __name__ == "__main__": main()