#!/usr/bin/env python3 import argparse import csv import json import os import re from pathlib import Path import numpy as np def re_tag(re_value: float) -> str: return ("Re" + f"{re_value:010.6f}").replace(".", "p") def generate_re_points(): left = np.linspace(50.0, 80.0, 30, endpoint=False) mid = np.linspace(80.0, 100.0, 40, endpoint=False) right = np.linspace(100.0, 150.0, 30, endpoint=True) values = np.concatenate([left, mid, right]).astype(np.float64) if len(values) != 100: raise RuntimeError(f"expected 100 Re points, got {len(values)}") if not np.all(np.diff(values) > 0): raise RuntimeError("Re points are not strictly increasing") rounded = [format(x, ".12f") for x in values] if len(set(rounded)) != len(rounded): raise RuntimeError("Re points are not unique after 12 decimal serialization") return values def ensure_dirs(dataset: Path): for rel in [ "mesh", "cases_npz", "probes", "logs", "manifest", "pod", "work_cases", "logs/case_configs", ]: (dataset / rel).mkdir(parents=True, exist_ok=True) def write_manifest(dataset: Path): ensure_dirs(dataset) out = dataset / "manifest" / "re_points_100.csv" with out.open("w", newline="") as f: writer = csv.DictWriter(f, fieldnames=["index", "case_tag", "Re", "nu", "segment"]) writer.writeheader() for i, re_value in enumerate(generate_re_points(), start=1): if re_value < 80: segment = "left_50_80_endpoint_false" elif re_value < 100: segment = "hopf_dense_80_100_endpoint_false" else: segment = "right_100_150_endpoint_true" writer.writerow( { "index": i, "case_tag": re_tag(float(re_value)), "Re": f"{float(re_value):.12f}", "nu": f"{1.0 / float(re_value):.16g}", "segment": segment, } ) return out def read_manifest(dataset: Path): path = dataset / "manifest" / "re_points_100.csv" if not path.exists(): raise FileNotFoundError(path) with path.open(newline="") as f: rows = list(csv.DictReader(f)) if len(rows) != 100: raise RuntimeError(f"manifest should have 100 rows, found {len(rows)}") re_values = np.array([float(r["Re"]) for r in rows], dtype=np.float64) if not np.all(np.diff(re_values) > 0): raise RuntimeError("manifest Re values are not strictly increasing") if len({r["case_tag"] for r in rows}) != len(rows): raise RuntimeError("manifest case tags are not unique") return rows def numeric_time_dirs(case_dir: Path): dirs = [] for p in case_dir.iterdir(): if not p.is_dir(): continue try: t = float(p.name) except ValueError: continue if (p / "U").exists() and (p / "p").exists(): dirs.append((t, p)) dirs.sort(key=lambda x: x[0]) return dirs def _parse_uniform_value(value: str, kind: str, count: int): value = value.strip() if kind == "vector": nums = np.fromstring(value.strip("()"), sep=" ", dtype=np.float64) if nums.size != 3: raise RuntimeError(f"cannot parse uniform vector: {value!r}") return np.tile(nums, (count, 1)) return np.full((count,), float(value), dtype=np.float64) def read_internal_field(path: Path, kind: str, expected_count: int | None = None): text = path.read_text(errors="replace") m = re.search(r"internalField\s+uniform\s+([^;]+);", text, flags=re.S) if m: if expected_count is None: raise RuntimeError(f"{path}: expected_count required for uniform field") return _parse_uniform_value(m.group(1), kind, expected_count) m = re.search( r"internalField\s+nonuniform\s+List<[^>]+>\s+(\d+)\s*\(\s*(.*?)\s*\)\s*;", text, flags=re.S, ) if not m: raise RuntimeError(f"{path}: cannot find internalField") count = int(m.group(1)) body = m.group(2) if expected_count is not None and count != expected_count: raise RuntimeError(f"{path}: count {count} != expected {expected_count}") if kind == "vector": entries = re.findall(r"\(([^()]+)\)", body) if len(entries) != count: raise RuntimeError(f"{path}: vector entries {len(entries)} != {count}") arr = np.empty((count, 3), dtype=np.float64) for i, entry in enumerate(entries): vals = np.fromstring(entry, sep=" ", dtype=np.float64) if vals.size != 3: raise RuntimeError(f"{path}: bad vector entry {entry!r}") arr[i] = vals return arr arr = np.fromstring(body, sep=" ", dtype=np.float64) if arr.size != count: raise RuntimeError(f"{path}: scalar entries {arr.size} != {count}") return arr def read_probe_u(path: Path): times = [] values = [] with path.open(errors="replace") as f: for line in f: s = line.strip() if not s or s.startswith("#"): continue parts = s.split("(") try: t = float(parts[0].strip()) except ValueError: continue vecs = [] for part in parts[1:]: vals = np.fromstring(part.split(")", 1)[0].strip(), sep=" ", dtype=np.float64) if vals.size >= 3: vecs.append(vals[:3]) if vecs: times.append(t) values.append(vecs) if not values: raise RuntimeError(f"no probe data in {path}") nprobe = len(values[0]) if any(len(v) != nprobe for v in values): raise RuntimeError(f"inconsistent probe count in {path}") return np.asarray(times, dtype=np.float64), np.asarray(values, dtype=np.float32) def atomic_npz(path: Path, **arrays): tmp = path.with_suffix(path.suffix + ".tmp") with tmp.open("wb") as f: np.savez_compressed(f, **arrays) os.replace(tmp, path) def find_probe_file(case_dir: Path): candidates = sorted(case_dir.glob("postProcessing/wakeProbes/*/U")) if not candidates: candidates = sorted(case_dir.glob("processor0/postProcessing/wakeProbes/*/U")) if not candidates: raise FileNotFoundError(f"no wakeProbes U file under {case_dir}") return candidates[0] def mesh_metadata(dataset: Path, template_case: Path): ensure_dirs(dataset) c_path = template_case / "0" / "C" v_path = template_case / "0" / "Vc" if not c_path.exists() or not v_path.exists(): raise FileNotFoundError("expected postProcess outputs 0/C and 0/Vc in template case") centers = read_internal_field(c_path, "vector").astype(np.float64) volumes = read_internal_field(v_path, "scalar", expected_count=centers.shape[0]).astype(np.float64) if centers.shape[0] <= 0 or volumes.shape[0] != centers.shape[0]: raise RuntimeError("invalid mesh metadata shapes") if np.any(~np.isfinite(centers)) or np.any(~np.isfinite(volumes)) or np.any(volumes <= 0): raise RuntimeError("invalid centers/volumes") out = dataset / "mesh" / "mesh_metadata.npz" atomic_npz( out, cellCenters=centers, cellVolumes=volumes, Nc=np.asarray(centers.shape[0], dtype=np.int64), volume_total=np.asarray(float(volumes.sum()), dtype=np.float64), source_template=np.asarray(str(template_case)), ) return out def load_mesh(dataset: Path): path = dataset / "mesh" / "mesh_metadata.npz" if not path.exists(): raise FileNotFoundError(path) z = np.load(path) centers = z["cellCenters"] volumes = z["cellVolumes"] nc = int(z["Nc"]) if centers.shape != (nc, 3) or volumes.shape != (nc,): raise RuntimeError("mesh metadata shape mismatch") return centers, volumes, nc def scan_bad_log(path: Path): if not path.exists(): return {"fatal_count": 0, "nan_count": 0, "floating_point_count": 0} text = path.read_text(errors="replace") lower = text.lower() return { "fatal_count": text.count("FOAM FATAL"), "nan_count": len(re.findall(r"(? 1e-12 or abs(float(times[-1]) - 500.0) > 1e-8: raise RuntimeError(f"{tag}: time range invalid") if not np.all(np.diff(times) > 0): raise RuntimeError(f"{tag}: snapshot times not strictly increasing") if probe_time.size < 2 or abs(float(probe_time[0])) > 1e-12 or abs(float(probe_time[-1]) - 500.0) > 1e-8: raise RuntimeError(f"{tag}: probe time range invalid") if probe_U.ndim != 3 or probe_U.shape[0] != probe_time.shape[0] or probe_U.shape[2] != 3: raise RuntimeError(f"{tag}: probe_U shape invalid {probe_U.shape}") for name, arr in [("U", U), ("p", p), ("probe_U", probe_U)]: if not np.all(np.isfinite(arr)): raise RuntimeError(f"{tag}: non-finite values in {name}") re_npz = float(s["Re"]) if re_value is not None and abs(re_npz - float(re_value)) > 5e-10: raise RuntimeError(f"{tag}: Re mismatch {re_npz} vs {re_value}") metrics = { "case_tag": tag, "Re": re_npz, "nu": float(s["nu"]), "status": "ok", "n_snapshots": int(U.shape[0]), "n_cells": int(nc), "time_min": float(times[0]), "time_max": float(times[-1]), "n_probe_samples": int(probe_time.shape[0]), "probe_time_min": float(probe_time[0]), "probe_time_max": float(probe_time[-1]), "snapshot_npz_bytes": int(snap_path.stat().st_size), "probe_npz_bytes": int(probe_path.stat().st_size), } if write_metrics: (dataset / "logs" / f"{tag}_metrics.json").write_text(json.dumps(metrics, indent=2, sort_keys=True) + "\n") return metrics def load_all_metrics(dataset: Path): metrics = [] for row in read_manifest(dataset): p = dataset / "logs" / f"{row['case_tag']}_metrics.json" if p.exists(): try: metrics.append(json.loads(p.read_text())) except Exception as exc: metrics.append({"case_tag": row["case_tag"], "Re": float(row["Re"]), "status": "bad_metrics", "error": str(exc)}) else: metrics.append({"case_tag": row["case_tag"], "Re": float(row["Re"]), "status": "missing"}) return metrics def iter_case_npz(dataset: Path): for row in read_manifest(dataset): tag = row["case_tag"] path = dataset / "cases_npz" / f"snapshots_{tag}.npz" if not path.exists(): raise FileNotFoundError(path) yield row, path def compute_means(dataset: Path): _, _, nc = load_mesh(dataset) sum_u = np.zeros((nc, 2), dtype=np.float64) sum_p = np.zeros((nc,), dtype=np.float64) total = 0 case_offsets = [] all_times = [] tags = [] for row, path in iter_case_npz(dataset): z = np.load(path) U = z["U"] p = z["p"] n = U.shape[0] sum_u += U.astype(np.float64).sum(axis=0) sum_p += p.astype(np.float64).sum(axis=0) case_offsets.append((row["case_tag"], total, total + n)) total += n all_times.extend([float(x) for x in z["times"]]) tags.extend([row["case_tag"]] * n) if total <= 0: raise RuntimeError("no snapshots for POD") return sum_u / total, sum_p / total, total, case_offsets, np.asarray(all_times, dtype=np.float64), np.asarray(tags) def fill_weighted_matrix(dataset: Path, field: str, mean, weights, total_snapshots: int, feature_count: int, tmp_path: Path): X = np.memmap(tmp_path, dtype="float32", mode="w+", shape=(total_snapshots, feature_count)) row0 = 0 total_energy = 0.0 for _, path in iter_case_npz(dataset): z = np.load(path) if field == "velocity": data = z["U"].astype(np.float64) - mean[None, :, :] flat = data.reshape(data.shape[0], -1) else: flat = z["p"].astype(np.float64) - mean[None, :] flat *= weights[None, :] n = flat.shape[0] X[row0 : row0 + n, :] = flat.astype(np.float32) total_energy += float(np.sum(flat * flat)) row0 += n X.flush() return X, total_energy def _x_dot_omega(X, omega, chunk_rows=256): m = X.shape[0] y = np.zeros((m, omega.shape[1]), dtype=np.float64) om = omega.astype(np.float64, copy=False) for i in range(0, m, chunk_rows): y[i : i + chunk_rows] = X[i : i + chunk_rows].astype(np.float64) @ om return y def _xt_dot_q(X, q, chunk_rows=256): out = np.zeros((X.shape[1], q.shape[1]), dtype=np.float64) for i in range(0, X.shape[0], chunk_rows): out += X[i : i + chunk_rows].astype(np.float64).T @ q[i : i + chunk_rows] return out def _qt_dot_x(q, X, chunk_rows=256): out = np.zeros((q.shape[1], X.shape[1]), dtype=np.float64) for i in range(0, X.shape[0], chunk_rows): out += q[i : i + chunk_rows].T @ X[i : i + chunk_rows].astype(np.float64) return out def randomized_svd_memmap(X, total_energy: float, max_modes: int, oversample: int = 24, n_iter: int = 1, seed: int = 20260708): m, f = X.shape l = min(max_modes + oversample, m, f) k = min(max_modes, l) rng = np.random.default_rng(seed) omega = rng.standard_normal((f, l)).astype(np.float32) y = _x_dot_omega(X, omega) for _ in range(n_iter): q, _ = np.linalg.qr(y, mode="reduced") z = _xt_dot_q(X, q) y = _x_dot_omega(X, z) q, _ = np.linalg.qr(y, mode="reduced") b = _qt_dot_x(q, X) uhat, s, vt = np.linalg.svd(b, full_matrices=False) s = s[:k] vt = vt[:k] coeff = (q @ uhat[:, :k]) * s[None, :] cumulative = np.cumsum(s * s) / total_energy if total_energy > 0 else np.zeros_like(s) return s.astype(np.float64), vt.astype(np.float32), coeff.astype(np.float32), cumulative.astype(np.float64) def rank_for(cumulative, threshold): idx = np.where(cumulative >= threshold)[0] if idx.size: return str(int(idx[0] + 1)) return f">{len(cumulative)}" def build_one_pod(dataset: Path, field: str, mean, weights, total_snapshots: int, snapshot_times, snapshot_tags, case_offsets, max_modes: int): pod_dir = dataset / "pod" pod_dir.mkdir(parents=True, exist_ok=True) feature_count = int(weights.shape[0]) tmp_path = pod_dir / f"_tmp_{field}_weighted_matrix.dat" X, total_energy = fill_weighted_matrix(dataset, field, mean, weights, total_snapshots, feature_count, tmp_path) s, weighted_modes, coeff, cumulative = randomized_svd_memmap(X, total_energy, max_modes=max_modes) del X try: tmp_path.unlink() except FileNotFoundError: pass unweighted_modes = weighted_modes / weights[None, :].astype(np.float32) out = pod_dir / f"weighted_pod_{field}.npz" atomic_npz( out, singular_values=s, cumulative_energy=cumulative, modes=unweighted_modes.astype(np.float32), weighted_modes=weighted_modes.astype(np.float32), coefficients=coeff, mean=mean.astype(np.float32), weights=weights.astype(np.float32), total_energy=np.asarray(total_energy, dtype=np.float64), centered=np.asarray(True), randomized=np.asarray(True), snapshot_times=snapshot_times, snapshot_case_tags=snapshot_tags, case_offsets=np.asarray(json.dumps(case_offsets)), max_modes=np.asarray(max_modes, dtype=np.int64), ) return { "field": field, "total_snapshots": int(total_snapshots), "features": feature_count, "total_energy": float(total_energy), "stored_modes": int(len(s)), "captured_at_stored_modes": float(cumulative[-1]) if len(cumulative) else 0.0, "rank_90": rank_for(cumulative, 0.90), "rank_95": rank_for(cumulative, 0.95), "rank_99": rank_for(cumulative, 0.99), "rank_999": rank_for(cumulative, 0.999), "output": str(out), } def build_pod(dataset: Path, max_modes: int = 512): _, volumes, _ = load_mesh(dataset) mean_u, mean_p, total, case_offsets, snapshot_times, snapshot_tags = compute_means(dataset) sqrt_v = np.sqrt(volumes.astype(np.float64)) reports = [ build_one_pod(dataset, "velocity", mean_u, np.repeat(sqrt_v, 2).astype(np.float32), total, snapshot_times, snapshot_tags, case_offsets, max_modes), build_one_pod(dataset, "pressure", mean_p, sqrt_v.astype(np.float32), total, snapshot_times, snapshot_tags, case_offsets, max_modes), ] out = dataset / "pod" / "pod_energy_report.csv" with out.open("w", newline="") as f: fieldnames = [ "field", "total_snapshots", "features", "total_energy", "stored_modes", "captured_at_stored_modes", "rank_90", "rank_95", "rank_99", "rank_999", "output", ] writer = csv.DictWriter(f, fieldnames=fieldnames) writer.writeheader() for row in reports: writer.writerow(row) return out def bytes_human(n): n = float(n) for unit in ["B", "KB", "MB", "GB", "TB"]: if n < 1024 or unit == "TB": return f"{n:.1f} {unit}" n /= 1024 def write_summary(dataset: Path): rows = read_manifest(dataset) metrics = {m.get("case_tag"): m for m in load_all_metrics(dataset)} vtk_residuals = [] for p in dataset.rglob("*"): name = p.name.lower() if (p.is_dir() and name == "vtk") or (p.is_file() and (name.endswith(".vtk") or name.endswith(".vtu") or name.endswith(".vtp"))): vtk_residuals.append(str(p)) failed = [] fatal_total = 0 nan_total = 0 lines = [ "# Formal Re50-150 N100 NPZ Dataset Summary", "", f"- Dataset root: `{dataset}`", "- Re formula: `concat(np.linspace(50,80,30,endpoint=False), np.linspace(80,100,40,endpoint=False), np.linspace(100,150,30,endpoint=True))`", "- Solver: OpenFOAM 13 `icoFoam -parallel`, `3` MPI ranks per case, max `5` concurrent cases", "- Numerics: `CrankNicolson 0.9` and previously verified compatible graded mesh", "- VTK policy: `foamToVTK` not executed; no VTK directory is expected inside the dataset", "", "## Re Points", "", ", ".join([f"{float(r['Re']):.12g}" for r in rows]), "", "## Case Status", "", "| # | tag | Re | status | probe samples | snapshots | npz size | fatal | nan |", "|---:|---|---:|---|---:|---:|---:|---:|---:|", ] for r in rows: tag = r["case_tag"] m = metrics.get(tag, {"status": "missing"}) status = m.get("status", "missing") if status != "ok": failed.append(tag) fatal = int(m.get("fatal_count", 0) or 0) nan = int(m.get("nan_count", 0) or 0) fatal_total += fatal nan_total += nan snap_bytes = int(m.get("snapshot_npz_bytes", 0) or 0) probe_bytes = int(m.get("probe_npz_bytes", 0) or 0) lines.append( f"| {r['index']} | `{tag}` | {float(r['Re']):.12g} | {status} | " f"{int(m.get('n_probe_samples', 0) or 0)} | {int(m.get('n_snapshots', 0) or 0)} | " f"{bytes_human(snap_bytes + probe_bytes)} | {fatal} | {nan} |" ) lines += [ "", "## Failure And Log Scan", "", f"- Failed cases: `{', '.join(failed) if failed else 'none'}`", f"- FOAM FATAL count across case logs: `{fatal_total}`", f"- nan token count across case logs: `{nan_total}`", f"- VTK residual files/directories inside dataset: `{len(vtk_residuals)}`", ] if vtk_residuals: for p in vtk_residuals[:20]: lines.append(f" - `{p}`") lines += ["", "## Weighted POD Energy", ""] pod_report = dataset / "pod" / "pod_energy_report.csv" if pod_report.exists(): with pod_report.open(newline="") as f: pod_rows = list(csv.DictReader(f)) lines.append("| field | snapshots | features | stored modes | captured | rank 90 | rank 95 | rank 99 | rank 99.9 |") lines.append("|---|---:|---:|---:|---:|---:|---:|---:|---:|") for pr in pod_rows: lines.append( f"| {pr['field']} | {pr['total_snapshots']} | {pr['features']} | {pr['stored_modes']} | " f"{float(pr['captured_at_stored_modes']):.6f} | {pr['rank_90']} | {pr['rank_95']} | {pr['rank_99']} | {pr['rank_999']} |" ) else: lines.append("POD report not generated.") out = dataset / "RUN_SUMMARY.md" out.write_text("\n".join(lines) + "\n") return out def main(): ap = argparse.ArgumentParser() sub = ap.add_subparsers(dest="cmd", required=True) p = sub.add_parser("manifest") p.add_argument("--dataset", type=Path, required=True) p = sub.add_parser("mesh-metadata") p.add_argument("--dataset", type=Path, required=True) p.add_argument("--template-case", type=Path, required=True) p = sub.add_parser("convert") p.add_argument("--dataset", type=Path, required=True) p.add_argument("--case-dir", type=Path, required=True) p.add_argument("--tag", required=True) p.add_argument("--re", type=float, required=True) p.add_argument("--nu", type=float, required=True) p = sub.add_parser("validate-case") p.add_argument("--dataset", type=Path, required=True) p.add_argument("--tag", required=True) p.add_argument("--re", type=float, default=None) p = sub.add_parser("build-pod") p.add_argument("--dataset", type=Path, required=True) p.add_argument("--max-modes", type=int, default=512) p = sub.add_parser("summary") p.add_argument("--dataset", type=Path, required=True) args = ap.parse_args() if args.cmd == "manifest": print(write_manifest(args.dataset)) elif args.cmd == "mesh-metadata": print(mesh_metadata(args.dataset, args.template_case)) elif args.cmd == "convert": print(json.dumps(convert_case(args.dataset, args.case_dir, args.tag, args.re, args.nu), indent=2, sort_keys=True)) elif args.cmd == "validate-case": print(json.dumps(validate_case(args.dataset, args.tag, args.re), indent=2, sort_keys=True)) elif args.cmd == "build-pod": print(build_pod(args.dataset, args.max_modes)) elif args.cmd == "summary": print(write_summary(args.dataset)) if __name__ == "__main__": main()