P2 (WIP): raw X/Y assembly, canonical Parquet model, simurg ingest
- signal/raw_xy.py: vectorised Infinium I/II raw X/Y and control assembly (plan §7.1) with a per-chip address-map cache; IN-027 coverage gate - core/schemas.py: Arrow schemas (loci, sample_intensity, controls), deterministic atomic Parquet writing - pipeline/ingest.py + CLI: discovery, sheet, IN-010 naming, overwrite check before any work, spawn-based workers, per-sample isolation, --resume by input hashes, run manifest, exit codes 0/3/4 - matches gtc2vcf raw X/Y and controls exactly on 18 GSA samples; outputs byte-identical across thread counts and layouts Co-Authored-By: Claude Opus 5.5 <[email protected]> Claude-Session: https://claude.ai/code/session_01814GKVzZVL3FuF3DeiZXhv
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"""``simurg ingest``: IDAT pairs + BPM → canonical per-sample raw intensities (plan §14, §7.1; phase P2).
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Outputs (``--layout nested``)::
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<out>/loci.parquet manifest in canonical schema
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<out>/samples/<stem>/<stem>.intensity.parquet raw_x, raw_y, missing (+ provenance metadata)
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<out>/samples/<stem>/<stem>.controls.parquet control-probe red/green intensities
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<out>/ingest_summary.tsv one row per sample (OK / FAILED / MISSING_INPUT)
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<out>/run_manifest.json
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Per-sample failures are isolated (CLI-012); exit code 0/3/4 follows CLI-014.
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"""
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from __future__ import annotations
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import multiprocessing as mp
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import os
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from concurrent.futures import ProcessPoolExecutor
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from dataclasses import dataclass, field
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from pathlib import Path
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from typing import Any
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from simurg import __version__
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from simurg.core.atomic import atomic_write_text, check_outputs_absent
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from simurg.core.errors import ExitCode, SimurgError
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from simurg.core.log import Reporter
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from simurg.core.provenance import RunManifest, sha256_file
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from simurg.core.schemas import (
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CONTROLS_SCHEMA_ID,
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INTENSITY_SCHEMA_ID,
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LOCI_SCHEMA_ID,
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controls_table,
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intensity_table,
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loci_table,
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read_metadata,
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write_parquet,
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)
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from simurg.formats.bpm import Manifest, read_bpm
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from simurg.formats.discovery import ResolvedSample, discover_idats, resolve_input_folder, resolve_samples
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from simurg.formats.idat import check_pair, parse_idat_filename, read_idat
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from simurg.formats.samplesheet import SampleSheet, output_stem, parse_samplesheet
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from simurg.signal.raw_xy import LocusMapCache, assemble_raw_xy, check_coverage
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SUMMARY_COLUMNS = [
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"sample_id",
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"sample_name",
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"status",
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"fail_reason",
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"n_missing",
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"chip_type",
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"scan_time",
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"address_coverage",
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"grn_idat",
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"red_idat",
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]
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@dataclass
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class IngestOptions:
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out: Path
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bpm: Path
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idats: Path | None = None
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sheet: Path | None = None
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csv: Path | None = None
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threads: int = 0
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force: bool = False
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resume: bool = False
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layout: str = "nested"
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on_duplicate_idat: str = "error"
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argv: list[str] = field(default_factory=list)
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@dataclass
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class SampleJob:
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sample_id: str
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sample_name: str
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stem: str
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grn: str
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red: str
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intensity_path: str
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controls_path: str
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resume: bool
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# Per-process state. Workers are started with "spawn": forking after pyarrow has started threads can deadlock.
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_STATE: dict[str, Any] = {}
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def _init_worker(manifest: Manifest, manifest_sha256: str) -> None:
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_STATE.clear()
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_STATE["manifest"] = manifest
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_STATE["manifest_sha256"] = manifest_sha256
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def _sample_paths(out: Path, stem: str, layout: str) -> tuple[Path, Path]:
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d = out / "samples" / stem if layout == "nested" else out
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return d / f"{stem}.intensity.parquet", d / f"{stem}.controls.parquet"
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def _process(job: SampleJob) -> dict[str, Any]:
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manifest: Manifest = _STATE["manifest"]
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cache: LocusMapCache = _STATE.setdefault("cache", LocusMapCache(manifest))
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row: dict[str, Any] = {
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"sample_id": job.sample_id,
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"sample_name": job.sample_name,
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"status": "OK",
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"fail_reason": "",
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"grn_idat": job.grn,
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"red_idat": job.red,
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"notes": [],
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}
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try:
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hashes = {"grn_sha256": sha256_file(job.grn), "red_sha256": sha256_file(job.red)}
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if job.resume and Path(job.intensity_path).exists() and Path(job.controls_path).exists():
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md = read_metadata(Path(job.intensity_path))
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if (
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md.get("grn_sha256") == hashes["grn_sha256"]
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and md.get("red_sha256") == hashes["red_sha256"]
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and md.get("manifest_sha256") == _STATE["manifest_sha256"]
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):
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row.update(
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status="OK",
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resumed=True,
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n_missing=md.get("n_missing", ""),
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chip_type=md.get("chip_type", ""),
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scan_time=md.get("scan_time", ""),
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address_coverage=md.get("address_coverage", ""),
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)
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return row
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grn, red = read_idat(job.grn), read_idat(job.red)
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check_pair(grn, red)
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for idat in (grn, red):
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parsed = parse_idat_filename(idat.path)
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if parsed and idat.barcode and (idat.barcode, idat.position.upper()) != parsed[:2]:
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row["notes"].append(
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(
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"W_IDAT_NAME_MISMATCH",
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f"{idat.path}: internal barcode/position "
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f"{idat.barcode}_{idat.position} differs from the file name",
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)
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)
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if not idat.scan_time_raw:
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row["notes"].append(("W_IDAT_NO_SCAN_TIME", f"{idat.path}: no scan entry in run info"))
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cov, notes = check_coverage(grn, manifest)
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row["notes"].extend(notes)
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raw = assemble_raw_xy(grn, red, manifest, cache=cache)
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meta = {
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"sample_id": job.sample_id,
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"sample_name": job.sample_name,
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"barcode": grn.barcode,
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"position": grn.position,
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"chip_type": grn.chip_type,
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"scan_time": grn.scan_time_iso,
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"idat_sample_id": grn.sample_id,
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"manifest_name": manifest.manifest_name,
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"manifest_sha256": _STATE["manifest_sha256"],
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"simurg_version": __version__,
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"n_missing": str(raw.n_missing),
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"address_coverage": f"{cov:.6f}",
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**hashes,
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}
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write_parquet(intensity_table(raw.raw_x, raw.raw_y, raw.missing, meta), Path(job.intensity_path))
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write_parquet(
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controls_table(raw.control_addresses, raw.controls_x, raw.controls_y, meta), Path(job.controls_path)
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)
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row.update(
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n_missing=raw.n_missing, chip_type=grn.chip_type, scan_time=grn.scan_time_iso, address_coverage=f"{cov:.6f}"
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)
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except SimurgError as e:
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row.update(status="FAILED", fail_reason=f"{e.code}: {e.message}", error_code=e.code)
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except Exception as e:
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row.update(status="FAILED", fail_reason=f"E_INTERNAL: {type(e).__name__}: {e}", error_code="E_INTERNAL")
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return row
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def _tsv(rows: list[dict[str, Any]]) -> str:
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def cell(v: Any) -> str:
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return str(v).replace("\t", " ").replace("\n", " ") if v is not None else ""
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lines = ["\t".join(SUMMARY_COLUMNS)]
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lines += ["\t".join(cell(r.get(c, "")) for c in SUMMARY_COLUMNS) for r in rows]
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return "\n".join(lines) + "\n"
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def _missing_row(s: ResolvedSample) -> dict[str, Any]:
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grn = str(s.pair.grn) if s.pair and s.pair.grn else ""
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red = str(s.pair.red) if s.pair and s.pair.red else ""
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return {
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"sample_id": s.sample_id,
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"sample_name": s.sample_name,
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"status": "MISSING_INPUT",
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"fail_reason": "no complete IDAT pair found",
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"grn_idat": grn,
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"red_idat": red,
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}
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def run_ingest(opts: IngestOptions, rep: Reporter) -> int:
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rm = RunManifest(command="ingest", argv=opts.argv)
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rep.run_id = rm.run_id
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for k in ("bpm", "idats", "sheet", "csv", "threads", "force", "resume", "layout", "on_duplicate_idat"):
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v = getattr(opts, k)
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rm.set_option(k, str(v) if v is not None else None, "cli")
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for p, what in (
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(opts.bpm, "BPM"),
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(opts.sheet, "sample sheet"),
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(opts.csv, "CSV manifest"),
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(opts.idats, "IDAT folder"),
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):
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if p is not None and not Path(p).exists():
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raise SimurgError("E_FILE_NOT_FOUND", f"{what} not found: {p}", path=str(p))
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# --- inputs (IN-001 … IN-022) --------------------------------------------------------------------
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sheet: SampleSheet | None = parse_samplesheet(opts.sheet) if opts.sheet else None
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if sheet:
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rm.sheet_header = sheet.header
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for code, msg in sheet.warnings:
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rep.warn(code, msg)
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folder, notes = resolve_input_folder(opts.idats, sheet)
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for code, msg in notes:
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rep.warn(code, msg) if code.startswith("W_") else rep.info(msg, code)
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disc = discover_idats(folder, on_duplicate=opts.on_duplicate_idat)
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for code, msg in disc.warnings:
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rep.warn(code, msg)
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samples, notes = resolve_samples(disc, sheet)
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for code, msg in notes:
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rep.info(msg, code)
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if not samples:
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raise SimurgError("E_NO_INPUT", f"no IDAT pairs found under {folder}")
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# --- names and output paths (IN-010, IN-012) -----------------------------------------------------
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use_idat_names = sheet is None or not sheet.has_sample_name
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stems: dict[str, str] = {}
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jobs: list[SampleJob] = []
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rows: list[dict[str, Any]] = []
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for s in samples:
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if use_idat_names and s.pair is not None and s.pair.grn is not None:
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# sheet Sample_Name > IDAT sample name (field 406) > sample_id
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try:
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idat_name = read_idat(s.pair.grn, load_arrays=False).sample_id.strip()
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except SimurgError:
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idat_name = ""
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if idat_name:
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s.sample_name = idat_name
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stem = output_stem(s.sample_name)
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if stem in stems and stems[stem] != s.sample_id:
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if not use_idat_names: # sheet names that sanitise to the same stem
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raise SimurgError(
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"E_SHEET_NAME_COLLISION",
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f"samples {stems[stem]} and {s.sample_id} both map to output name {stem!r}",
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)
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rep.info(f"{s.sample_id}: IDAT sample name {s.sample_name!r} is not unique; using the sample ID")
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s.sample_name = s.sample_id
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stem = output_stem(s.sample_id)
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stems[stem] = s.sample_id
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if s.status != "READY" or s.pair is None or not s.pair.complete:
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rows.append(_missing_row(s))
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continue
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ip, cp = _sample_paths(opts.out, stem, opts.layout)
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jobs.append(
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SampleJob(s.sample_id, s.sample_name, stem, str(s.pair.grn), str(s.pair.red), str(ip), str(cp), opts.resume)
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)
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# --- overwrite policy before any work (CLI-010) --------------------------------------------------
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loci_path = opts.out / "loci.parquet"
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summary_path = opts.out / "ingest_summary.tsv"
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if not opts.resume:
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planned = [loci_path, summary_path] + [Path(p) for j in jobs for p in (j.intensity_path, j.controls_path)]
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check_outputs_absent(planned, force=opts.force)
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# --- manifest (IN-040, IN-042) -------------------------------------------------------------------
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rep.info(f"reading manifest {opts.bpm}")
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manifest = read_bpm(opts.bpm)
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if opts.csv:
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from simurg.formats.csv_manifest import compare_manifests, read_csv_manifest
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problems = compare_manifests(manifest, read_csv_manifest(opts.csv, load_sequences=False))
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if problems:
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raise SimurgError("E_BPM_CSV_MISMATCH", "BPM and CSV manifests differ:\n " + "\n ".join(problems))
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rm.add_input("bpm", opts.bpm)
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if opts.csv:
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rm.add_input("csv_manifest", opts.csv)
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if opts.sheet:
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rm.add_input("sample_sheet", opts.sheet)
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opts.out.mkdir(parents=True, exist_ok=True)
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write_parquet(loci_table(manifest), loci_path)
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# --- per-sample work (CLI-012, CLI-013) ----------------------------------------------------------
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manifest_sha = sha256_file(opts.bpm)
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workers = opts.threads or (os.cpu_count() or 1)
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workers = max(1, min(workers, len(jobs) or 1))
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rep.info(f"ingesting {len(jobs)} sample(s) with {workers} worker(s)")
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results: list[dict[str, Any]] = []
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lite = manifest.lite()
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try:
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if workers == 1:
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_init_worker(lite, manifest_sha)
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results = [_process(j) for j in jobs]
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else:
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ctx = mp.get_context("spawn")
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with ProcessPoolExecutor(
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workers, mp_context=ctx, initializer=_init_worker, initargs=(lite, manifest_sha)
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) as ex:
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results = list(ex.map(_process, jobs))
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except KeyboardInterrupt:
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rm.status = "interrupted"
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rm.write(opts.out / "run_manifest.json")
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raise
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finally:
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_STATE.clear()
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# --- reporting ---------------------------------------------------------------------------------
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for r in results:
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for code, msg in r.pop("notes", []):
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rep.warn(code, msg, sample_id=r["sample_id"])
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if r["status"] == "FAILED":
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rep.error(
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r.get("error_code", "E_INTERNAL"), f"{r['sample_id']}: {r['fail_reason']}", sample_id=r["sample_id"]
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)
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rm.failed_samples.append({"sample_id": r["sample_id"], "code": r.get("error_code", "")})
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order = {s.sample_id: i for i, s in enumerate(samples)}
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all_rows = sorted(rows + results, key=lambda r: order[r["sample_id"]])
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atomic_write_text(summary_path, _tsv(all_rows))
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ok = sum(r["status"] == "OK" for r in all_rows)
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failed = len(all_rows) - ok
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rm.summary = {
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"samples": len(all_rows),
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"succeeded": ok,
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"failed_or_missing": failed,
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"resumed": sum(bool(r.get("resumed")) for r in results),
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"warnings": rep.warning_counts(),
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}
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rm.add_output(loci_path, LOCI_SCHEMA_ID)
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rm.add_output(summary_path)
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rm.schema_versions.update({"*.intensity.parquet": INTENSITY_SCHEMA_ID, "*.controls.parquet": CONTROLS_SCHEMA_ID})
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rm.status = "completed"
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rm.write(opts.out / "run_manifest.json")
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rep.info(f"done: {ok} succeeded, {failed} failed or missing; summary {summary_path}")
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if ok == len(all_rows):
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return ExitCode.OK
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return ExitCode.PARTIAL if ok else ExitCode.ALL_FAILED
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