kemal
035e5ad66f
scripts/build_dist.sh: sdist + pure wheel + manylinux_2_28 kernel wheels (maturin --zig,
both architectures). Dockerfile (multi-stage, kernels included, non-root user).
packaging/conda/{simurg,simurg-core}. scripts/p10/digest.py: platform-independent content
digests of GTC/VCF/summary outputs. Cloud task p10 installs the artifacts on a fresh
Ubuntu VM and runs the tutorial with pip, Docker and conda installs. trial.sh picks the
arm64/amd64 image from the instance type and can run instances in parallel (PARALLEL=1).
Licence files ship in both wheels; Rust crate notices added.
87 lines
3.2 KiB
Python
87 lines
3.2 KiB
Python
#!/usr/bin/env python3
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"""Content digests of SimurgArray outputs, for comparing runs across machines, architectures and installs (P10).
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GTC: every numeric field and sample statistic, NaNs canonicalised (their sign/payload is platform-specific, K-014);
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free-text metadata (dates, software version) is left out. VCF(.gz): all data lines, header lines excluded.
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TSV: the listed columns of sample_summary.tsv.
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python scripts/p10/digest.py RUN_DIR [--out digest.json]
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"""
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from __future__ import annotations
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import argparse
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import gzip
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import hashlib
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import json
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import sys
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from pathlib import Path
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import numpy as np
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from simurg.formats.gtc import read_gtc
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GTC_FIELDS = ("normalization_transforms", "controls_x", "controls_y", "raw_x", "raw_y", "genotypes", "base_calls",
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"genotype_scores", "b_allele_freqs", "logr_ratios", "percentiles_x", "percentiles_y", "sample_data",
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"call_rate", "gender", "logr_dev", "gc10") # fmt: skip
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SUMMARY_COLUMNS = ("sample_id", "status", "autosomal_call_rate", "call_rate", "logr_dev", "sex_est", "gc10",
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"gc50", "n_calls", "n_nocalls", "het_rate", "contamination", "functional_status", "control_status",
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"flags") # fmt: skip
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def _canon(a: np.ndarray) -> bytes:
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if a.dtype.names: # structured: canonicalise float members
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a = a.copy()
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for n in a.dtype.names:
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if np.issubdtype(a.dtype[n], np.floating):
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v = a[n]
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v[np.isnan(v)] = np.nan
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return a.tobytes()
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if np.issubdtype(a.dtype, np.floating):
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a = np.where(np.isnan(a), np.array(np.nan, a.dtype), a)
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return np.ascontiguousarray(a).tobytes()
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def gtc_digest(path: Path) -> dict[str, str]:
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g = read_gtc(path)
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out = {}
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for f in GTC_FIELDS:
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v = getattr(g, f)
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b = _canon(np.asarray(v)) if not isinstance(v, bytes) else v
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out[f] = hashlib.sha256(b).hexdigest()[:16]
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return out
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def vcf_digest(path: Path) -> str:
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h = hashlib.sha256()
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with gzip.open(path, "rt") if path.suffix == ".gz" else open(path) as fh:
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for line in fh:
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if not line.startswith("#"):
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h.update(line.encode())
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return h.hexdigest()[:16]
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def main() -> int:
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ap = argparse.ArgumentParser(description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter)
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ap.add_argument("run", type=Path)
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ap.add_argument("--out", type=Path)
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a = ap.parse_args()
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d: dict[str, object] = {}
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d["gtc"] = {p.stem: gtc_digest(p) for p in sorted(a.run.rglob("*.gtc"))}
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d["vcf"] = {p.name: vcf_digest(p) for p in sorted(a.run.rglob("*.vcf.gz"))}
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summ = {}
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for p in sorted(a.run.rglob("sample_summary.tsv")):
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rows = [ln.rstrip("\n").split("\t") for ln in p.open()]
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idx = [rows[0].index(c) for c in SUMMARY_COLUMNS if c in rows[0]]
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summ[str(p.relative_to(a.run))] = hashlib.sha256(
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"\n".join("\t".join(r[i] for i in idx) for r in rows).encode()
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).hexdigest()[:16]
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d["summary"] = summ
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text = json.dumps(d, indent=1, sort_keys=True)
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(a.out.write_text(text) if a.out else sys.stdout.write(text + "\n"))
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return 0
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if __name__ == "__main__":
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raise SystemExit(main())
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