from __future__ import annotations import time from dataclasses import dataclass from typing import Iterable import numpy as np from .schema import Window @dataclass(frozen=True) class EngineInfo: requested: str actual: str torch_available: bool cuda_available: bool device_name: str | None = None def resolve_engine(requested: str = "auto") -> EngineInfo: requested = requested.lower() try: import torch cuda = bool(torch.cuda.is_available()) name = torch.cuda.get_device_name(0) if cuda else None if requested in {"cuda", "gpu"} and cuda: return EngineInfo(requested=requested, actual="cuda", torch_available=True, cuda_available=True, device_name=name) if requested == "auto" and cuda: return EngineInfo(requested=requested, actual="cuda", torch_available=True, cuda_available=True, device_name=name) if requested in {"cuda", "gpu"} and not cuda: return EngineInfo(requested=requested, actual="cuda-requested-fell-back", torch_available=True, cuda_available=False) return EngineInfo(requested=requested, actual="cpu", torch_available=True, cuda_available=cuda, device_name=name) except Exception: if requested in {"cuda", "gpu"}: return EngineInfo(requested=requested, actual="cuda-requested-fell-back", torch_available=False, cuda_available=False) return EngineInfo(requested=requested, actual="cpu", torch_available=False, cuda_available=False) def atom_matrix(windows: list[Window], atoms: Iterable[str], engine: EngineInfo): atom_list = list(atoms) matrix = np.zeros((len(windows), len(atom_list)), dtype=bool) for row, window in enumerate(windows): present = window.atom_set() for col, atom in enumerate(atom_list): matrix[row, col] = atom in present if engine.actual == "cuda": import torch return torch.as_tensor(matrix, device="cuda"), atom_list return matrix, atom_list def within_radius(mask, radius: int): if radius <= 0: return mask if hasattr(mask, "device") and str(mask.device).startswith("cuda"): import torch out = mask.clone() for shift in range(1, radius + 1): out[shift:] |= mask[:-shift] out[:-shift] |= mask[shift:] return out out = mask.copy() for shift in range(1, radius + 1): out[shift:] |= mask[:-shift] out[:-shift] |= mask[shift:] return out def to_numpy_bool(mask) -> np.ndarray: if hasattr(mask, "detach"): return mask.detach().cpu().numpy().astype(bool) return np.asarray(mask, dtype=bool) def stress_check(windows: list[Window], engine: EngineInfo, repeats: int = 1) -> dict[str, float | int | str]: atoms = sorted({atom for window in windows for atom in window.atom_set()}) start = time.time() matrix, _ = atom_matrix(windows, atoms, engine) checksum = 0 if engine.actual == "cuda": import torch work = matrix for _ in range(max(1, repeats)): work = torch.logical_xor(within_radius(work, 1), torch.roll(work, shifts=1, dims=0)) checksum += int(work.sum().detach().cpu().item()) torch.cuda.synchronize() else: work = matrix for _ in range(max(1, repeats)): work = np.logical_xor(within_radius(work, 1), np.roll(work, shift=1, axis=0)) checksum += int(work.sum()) elapsed = time.time() - start return { "engine": engine.actual, "atom_count": len(atoms), "window_count": len(windows), "repeats": repeats, "checksum": checksum, "elapsed_seconds": elapsed, }