#!/usr/bin/env python3 """Run strict closed-loop inference for the trained FNO-2D checkpoint.""" from __future__ import annotations import argparse import csv import hashlib import json import os import sys import time from datetime import datetime, timezone from pathlib import Path from typing import Any import numpy as np import torch PROJECT_ROOT = Path(__file__).resolve().parents[1] if str(PROJECT_ROOT) not in sys.path: sys.path.insert(0, str(PROJECT_ROOT)) if str(Path(__file__).resolve().parent) not in sys.path: sys.path.insert(0, str(Path(__file__).resolve().parent)) from models import build_model_from_config # noqa: E402 from train import ( # noqa: E402 atomic_write_json, build_datasets, build_loader, data_file_from_config, environment_metadata, load_config, resolve_project_path, seed_everything, select_device, synchronize, ) def parse_args() -> argparse.Namespace: parser = argparse.ArgumentParser( description="Evaluate a trained FNO-2D checkpoint on the fixed test split." ) parser.add_argument( "--config", type=Path, default=PROJECT_ROOT / "config" / "config.yaml" ) parser.add_argument("--checkpoint", type=Path, default=None) parser.add_argument("--output-dir", type=Path, default=None) parser.add_argument("--device", default="auto") parser.add_argument("--batch-size", type=int, default=None) parser.add_argument("--max-test-samples", type=int, default=None, help="Smoke only.") parser.add_argument("--rollout-steps", type=int, default=None, help="Smoke only.") return parser.parse_args() def load_checkpoint(path: Path, device: torch.device) -> dict[str, Any]: if not path.is_file(): raise FileNotFoundError(f"Checkpoint does not exist: {path}") try: checkpoint = torch.load(path, map_location=device, weights_only=False) except TypeError: checkpoint = torch.load(path, map_location=device) if not isinstance(checkpoint, dict): raise TypeError("Checkpoint root must be a mapping") required = { "model_state_dict", "config", "epoch", "parameter_count", "monitor", "test_selected", } missing = sorted(required.difference(checkpoint)) if missing: raise KeyError(f"Checkpoint is missing required keys: {missing}") if checkpoint["test_selected"] is not False: raise ValueError("This reproduction forbids a test-selected checkpoint") if checkpoint["monitor"] != "train_full_relative_l2": raise ValueError(f"Unexpected checkpoint monitor: {checkpoint['monitor']}") return checkpoint def nested_value(mapping: dict[str, Any], dotted_key: str) -> Any: value: Any = mapping for key in dotted_key.split("."): value = value[key] return value def validate_checkpoint_config( current: dict[str, Any], checkpoint_config: dict[str, Any] ) -> None: keys = ( "data.key", "data.layout", "data.dtype", "data.expected_shape", "data.resolution", "data.ntrain", "data.ntest", "data.test_start", "data.history", "data.horizon", "data.normalization", "model.input_channels", "model.output_channels", "model.use_grid", "model.grid_include_endpoint", "model.width", "model.modes1", "model.modes2", "model.num_layers", "model.projection_width", "model.fft_norm", "training.dtype", "training.relative_l2_epsilon", ) differences = [] for key in keys: current_value = nested_value(current, key) checkpoint_value = nested_value(checkpoint_config, key) if current_value != checkpoint_value: differences.append(f"{key}: current={current_value!r}, checkpoint={checkpoint_value!r}") if differences: raise ValueError("Checkpoint/config mismatch:\n" + "\n".join(differences)) def sha256_file(path: Path, chunk_size: int = 1024 * 1024) -> str: digest = hashlib.sha256() with path.open("rb") as handle: while chunk := handle.read(chunk_size): digest.update(chunk) return digest.hexdigest() def compute_metrics( prediction: np.ndarray, target: np.ndarray, epsilon: float ) -> tuple[np.ndarray, np.ndarray]: if prediction.shape != target.shape: raise ValueError(f"Prediction/target mismatch: {prediction.shape} vs {target.shape}") if prediction.ndim != 4: raise ValueError(f"Expected [N,H,W,T], received {prediction.shape}") if not np.isfinite(prediction).all() or not np.isfinite(target).all(): raise FloatingPointError("Prediction or target contains NaN/Inf") difference = prediction.astype(np.float64) - target.astype(np.float64) target64 = target.astype(np.float64) full_numerator = np.linalg.norm(difference.reshape(prediction.shape[0], -1), axis=1) full_denominator = np.linalg.norm(target64.reshape(target.shape[0], -1), axis=1) full = full_numerator / (full_denominator + epsilon) difference_by_time = np.moveaxis(difference, -1, 1).reshape( prediction.shape[0], prediction.shape[-1], -1 ) target_by_time = np.moveaxis(target64, -1, 1).reshape( target.shape[0], target.shape[-1], -1 ) per_lead = np.linalg.norm(difference_by_time, axis=2) / ( np.linalg.norm(target_by_time, axis=2) + epsilon ) return full, per_lead def atomic_save_npz(path: Path, **arrays: np.ndarray) -> None: path.parent.mkdir(parents=True, exist_ok=True) temporary = path.with_suffix(path.suffix + ".tmp") with temporary.open("wb") as handle: np.savez_compressed(handle, **arrays) os.replace(temporary, path) def atomic_write_csv( path: Path, sample_indices: np.ndarray, full_metrics: np.ndarray, lead_metrics: np.ndarray, time_values: np.ndarray, ) -> None: path.parent.mkdir(parents=True, exist_ok=True) temporary = path.with_suffix(path.suffix + ".tmp") header = ["sample_index", "relative_l2_full"] + [ f"relative_l2_t{int(value)}" for value in time_values ] with temporary.open("w", encoding="utf-8", newline="") as handle: writer = csv.writer(handle) writer.writerow(header) for row, sample_index in enumerate(sample_indices): writer.writerow( [int(sample_index), f"{full_metrics[row]:.17g}"] + [f"{value:.17g}" for value in lead_metrics[row]] ) os.replace(temporary, path) def main() -> None: args = parse_args() config = load_config(args.config) inference = config["inference"] training = config["training"] seed = int(inference.get("seed", training["seed"])) seed_everything(seed, bool(training.get("deterministic", True))) device = select_device(args.device) checkpoint_path = ( resolve_project_path(config["paths"]["checkpoint"]) if args.checkpoint is None else args.checkpoint.expanduser().resolve() ) output_dir = ( resolve_project_path(config["paths"]["results_dir"]) if args.output_dir is None else args.output_dir.expanduser().resolve() ) output_dir.mkdir(parents=True, exist_ok=True) checkpoint = load_checkpoint(checkpoint_path, device) validate_checkpoint_config(config, checkpoint["config"]) checkpoint_run_type = str(checkpoint.get("run_type", "formal")) if checkpoint_run_type == "formal" and ( args.max_test_samples is not None or args.rollout_steps is not None or args.output_dir is not None or args.checkpoint is not None ): raise ValueError( "Formal inference uses the exact configured checkpoint, test split, horizon, " "and results path; overrides are only allowed for smoke checkpoints" ) horizon = int(config["data"]["horizon"]) rollout_steps = horizon if args.rollout_steps is None else int(args.rollout_steps) if not 1 <= rollout_steps <= horizon: raise ValueError(f"rollout_steps must be in [1,{horizon}]") _, test_dataset = build_datasets( config, max_train_samples=1, max_test_samples=args.max_test_samples, rollout_steps=rollout_steps, ) batch_size = int( inference["batch_size"] if args.batch_size is None else args.batch_size ) test_loader = build_loader( test_dataset, batch_size=batch_size, shuffle=False, num_workers=int(training.get("num_workers", 0)), pin_memory=bool(training.get("pin_memory", True)) and device.type == "cuda", seed=seed, ) # Preserve complex64 spectral parameters while moving the model to device. model = build_model_from_config(config).to(device=device) incompatible = model.load_state_dict(checkpoint["model_state_dict"], strict=True) if incompatible.missing_keys or incompatible.unexpected_keys: raise RuntimeError(f"Strict state load failed: {incompatible}") parameter_count = sum(parameter.numel() for parameter in model.parameters()) if parameter_count != int(checkpoint["parameter_count"]): raise ValueError( f"Parameter count mismatch: model={parameter_count}, " f"checkpoint={checkpoint['parameter_count']}" ) model.eval() predictions: list[np.ndarray] = [] targets: list[np.ndarray] = [] synchronize(device) started = time.perf_counter() processed = 0 with torch.inference_mode(): for batch_number, (history, target) in enumerate(test_loader, start=1): history = history.to(device=device, dtype=torch.float32, non_blocking=True) target_device = target.to(device=device, dtype=torch.float32, non_blocking=True) window = history batch_prediction: list[torch.Tensor] = [] for step in range(rollout_steps): prediction_step = model(window) if not torch.isfinite(prediction_step).all(): raise FloatingPointError( f"Non-finite prediction at batch {batch_number}, step {step + 1}" ) batch_prediction.append(prediction_step) window = torch.cat((window[..., 1:], prediction_step), dim=-1) prediction = torch.cat(batch_prediction, dim=-1) predictions.append(prediction.cpu().numpy().astype(np.float32, copy=False)) targets.append(target_device.cpu().numpy().astype(np.float32, copy=False)) processed += int(history.shape[0]) print( f"inference_batch={batch_number:03d}/{len(test_loader):03d} " f"processed={processed}/{len(test_dataset)}", flush=True, ) synchronize(device) duration = time.perf_counter() - started prediction_array = np.concatenate(predictions, axis=0) target_array = np.concatenate(targets, axis=0) expected_shape = ( len(test_dataset), int(config["data"]["resolution"][0]), int(config["data"]["resolution"][1]), rollout_steps, ) if prediction_array.shape != expected_shape or target_array.shape != expected_shape: raise ValueError( f"Unexpected inference arrays: prediction={prediction_array.shape}, " f"target={target_array.shape}, expected={expected_shape}" ) epsilon = float(training["relative_l2_epsilon"]) full_metrics, lead_metrics = compute_metrics(prediction_array, target_array, epsilon) test_start = int(config["data"]["test_start"]) sample_indices = np.arange( test_start, test_start + len(test_dataset), dtype=np.int64 ) configured_times = np.asarray(config["data"]["future_times"], dtype=np.float32) time_values = configured_times[:rollout_steps] if args.output_dir is None: predictions_path = resolve_project_path(config["paths"]["predictions"]) metrics_path = resolve_project_path(config["paths"]["metrics"]) csv_path = resolve_project_path(config["paths"]["per_sample_metrics"]) else: predictions_path = output_dir / "predictions.npz" metrics_path = output_dir / "metrics.json" csv_path = output_dir / "per_sample_metrics.csv" atomic_save_npz( predictions_path, prediction=prediction_array, target=target_array, sample_indices=sample_indices, time_values=time_values, ) atomic_write_csv(csv_path, sample_indices, full_metrics, lead_metrics, time_values) paper_metric = float(config["paper"]["reference_relative_l2"]) mean_full = float(full_metrics.mean()) metrics_payload: dict[str, Any] = { "schema_version": "fno-ns2d-metrics-v1", "created_at": datetime.now(timezone.utc).isoformat(), "run_type": checkpoint_run_type, "config_path": str(args.config.expanduser().resolve()), "checkpoint_path": str(checkpoint_path), "checkpoint_sha256": sha256_file(checkpoint_path), "checkpoint_epoch": int(checkpoint["epoch"]), "checkpoint_monitor": checkpoint["monitor"], "test_selected": bool(checkpoint["test_selected"]), "data_path": str(data_file_from_config(config)), "prediction_path": str(predictions_path), "per_sample_metrics_path": str(csv_path), "sample_count": int(len(test_dataset)), "prediction_shape": list(prediction_array.shape), "sample_indices": {"first": int(sample_indices[0]), "last": int(sample_indices[-1])}, "time_values": [float(value) for value in time_values], "metric": { "name": "samplewise_relative_l2", "formula": "||prediction-target||_2/(||target||_2+epsilon), then arithmetic mean over samples", "epsilon": epsilon, "full_trajectory_mean": mean_full, "full_trajectory_std": float(full_metrics.std(ddof=0)), "mean_step_relative_l2": float(lead_metrics.mean()), "per_lead_mean": [float(value) for value in lead_metrics.mean(axis=0)], "per_lead_std": [float(value) for value in lead_metrics.std(axis=0, ddof=0)], }, "paper_comparison": { "paper_relative_l2": paper_metric, "signed_difference": mean_full - paper_metric, "absolute_difference": abs(mean_full - paper_metric), }, "parameter_count": parameter_count, "paper_parameter_count": int(config["paper"]["reference_parameter_count"]), "parameter_count_difference": parameter_count - int(config["paper"]["reference_parameter_count"]), "runtime": { **environment_metadata(device), "duration_seconds": duration, "batch_size": batch_size, }, "assumptions": config.get("assumptions", []), } atomic_write_json(metrics_path, metrics_payload) print( f"inference_complete samples={len(test_dataset)} duration={duration:.3f}s " f"full_relative_l2={mean_full:.8f} paper={paper_metric:.8f} " f"absolute_difference={abs(mean_full-paper_metric):.8f}", flush=True, ) if __name__ == "__main__": main()