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json
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Tags:
chemistry
molecular-property-prediction
smiles
structure-elucidation
Synthetic
adaption-autoscientist
License:
| """Parallel row-validation harness, shared by every entry. | |
| Generalized from chartforge/render_check.py, whose ProcessPoolExecutor driver was always | |
| generic while only its inner check was chart-specific. | |
| THE RULE THIS MODULE EXISTS TO ENFORCE: **the gate imports the released scorer**, it does | |
| not reimplement it. If the scorer's semantics change, the gate changes with it, so a row | |
| can never pass generation-time validation and then fail evaluation-time scoring. Every | |
| entry passes its own `check_fn`, and every `check_fn` must call into that entry's real | |
| scorer rather than a lookalike. | |
| A `check_fn` takes whatever tuple the entry finds convenient, whose first element is the | |
| row id, and returns `(row_id, ok, reason)`. Reasons are formatted `"bucket: detail"` so | |
| `drop_reasons()` aggregates them for free. | |
| from common.exec_gate import check_many, drop_reasons | |
| verdicts = check_many(items, my_check, workers=8) | |
| kept = [i for i in items if verdicts[i[0]][0]] | |
| print(drop_reasons(verdicts)) | |
| """ | |
| from __future__ import annotations | |
| import json | |
| import subprocess | |
| import sys | |
| import tempfile | |
| from collections import Counter | |
| from concurrent.futures import ProcessPoolExecutor, as_completed | |
| from pathlib import Path | |
| from typing import Callable, Sequence | |
| TIMEOUT_S = 8 | |
| CheckFn = Callable[[tuple], tuple[str, bool, str]] | |
| def check_many(items: Sequence[tuple], check_fn: CheckFn, workers: int = 8, | |
| progress_every: int = 2000) -> dict[str, tuple[bool, str]]: | |
| """Validate rows in parallel. Execution is CPU-bound, so processes beat threads. | |
| check_fn must be a module-level function (picklable), not a lambda or closure. | |
| """ | |
| results: dict[str, tuple[bool, str]] = {} | |
| with ProcessPoolExecutor(max_workers=workers) as pool: | |
| futs = {pool.submit(check_fn, it): it[0] for it in items} | |
| done = 0 | |
| for fut in as_completed(futs): | |
| rid, ok, why = fut.result() | |
| results[rid] = (ok, why) | |
| done += 1 | |
| if progress_every and done % progress_every == 0: | |
| kept = sum(1 for v in results.values() if v[0]) | |
| print(f" checked {done}/{len(items)} kept {kept}", flush=True) | |
| return results | |
| def drop_reasons(verdicts: dict[str, tuple[bool, str]]) -> dict[str, int]: | |
| """Aggregate failures by the bucket prefix before the first colon.""" | |
| return dict(Counter(why.split(":")[0] for ok, why in verdicts.values() if not ok | |
| ).most_common()) | |
| def run_python(code: str, marker: str = "__RESULT__", timeout: int = TIMEOUT_S, | |
| preamble: str = "") -> object | None: | |
| """Execute code in a subprocess and return the JSON printed after `marker`. | |
| Used by entries that score by executing generated code. The subprocess is the | |
| isolation boundary: a row that hangs or segfaults costs one worker, not the run. | |
| """ | |
| script = (preamble + "\n" + code) if preamble else code | |
| path = None | |
| try: | |
| with tempfile.NamedTemporaryFile("w", suffix=".py", delete=False) as f: | |
| f.write(script) | |
| path = f.name | |
| out = subprocess.run([sys.executable, path], capture_output=True, | |
| text=True, timeout=timeout) | |
| for line in out.stdout.splitlines(): | |
| if line.startswith(marker): | |
| return json.loads(line[len(marker):]) | |
| return None | |
| except Exception: | |
| return None | |
| finally: | |
| if path: | |
| try: | |
| Path(path).unlink(missing_ok=True) | |
| except Exception: | |
| pass | |
| def _echo_check(item: tuple) -> tuple[str, bool, str]: | |
| """Module-level so the selftest can pickle it.""" | |
| rid, value = item | |
| if value < 0: | |
| return rid, False, "negative: value below zero" | |
| if value == 0: | |
| return rid, False, "zero: value is zero" | |
| return rid, True, "ok" | |
| def _selftest() -> None: | |
| items = [("a", 1), ("b", -1), ("c", 0), ("d", 5), ("e", -2)] | |
| v = check_many(items, _echo_check, workers=2, progress_every=0) | |
| assert len(v) == 5 | |
| assert [k for k in v if v[k][0]] == ["a", "d"] or set(k for k in v if v[k][0]) == {"a", "d"} | |
| assert drop_reasons(v) == {"negative": 2, "zero": 1}, drop_reasons(v) | |
| assert run_python('print("__RESULT__" + __import__("json").dumps([1,2]))') == [1, 2] | |
| assert run_python('raise SystemExit(1)') is None | |
| assert run_python('import time; time.sleep(30)', timeout=2) is None | |
| print("exec_gate selftest: 5/5 OK") | |
| if __name__ == "__main__": | |
| _selftest() | |