| """ |
| This script provides the functionality to generate metadata.npz files necessary |
| for load_balancing the DataLoader. |
| |
| """ |
| import argparse |
| import multiprocessing as mp |
| import os |
| import warnings |
|
|
| import numpy as np |
| from tqdm import tqdm |
|
|
| from ocpmodels.datasets import SinglePointLmdbDataset, TrajectoryLmdbDataset |
|
|
|
|
| def get_data(index): |
| data = dataset[index] |
| natoms = data.natoms |
| neighbors = None |
| if hasattr(data, "edge_index"): |
| neighbors = data.edge_index.shape[1] |
|
|
| return index, natoms, neighbors |
|
|
|
|
| def main(args): |
| path = args.data_path |
| global dataset |
| if os.path.isdir(path): |
| dataset = TrajectoryLmdbDataset({"src": path}) |
| outpath = os.path.join(path, "metadata.npz") |
| elif os.path.isfile(path): |
| dataset = SinglePointLmdbDataset({"src": path}) |
| outpath = os.path.join(os.path.dirname(path), "metadata.npz") |
|
|
| indices = range(len(dataset)) |
|
|
| pool = mp.Pool(args.num_workers) |
| outputs = list(tqdm(pool.imap(get_data, indices), total=len(indices))) |
|
|
| indices = [] |
| natoms = [] |
| neighbors = [] |
| for i in outputs: |
| indices.append(i[0]) |
| natoms.append(i[1]) |
| neighbors.append(i[2]) |
|
|
| _sort = np.argsort(indices) |
| sorted_natoms = np.array(natoms, dtype=np.int32)[_sort] |
| if None in neighbors: |
| warnings.warn( |
| f"edge_index information not found, {outpath} only supports atom-wise load balancing." |
| ) |
| np.savez(outpath, natoms=sorted_natoms) |
| else: |
| sorted_neighbors = np.array(neighbors, dtype=np.int32)[_sort] |
| np.savez(outpath, natoms=sorted_natoms, neighbors=sorted_neighbors) |
|
|
|
|
| if __name__ == "__main__": |
| parser = argparse.ArgumentParser() |
| parser.add_argument( |
| "--data-path", |
| required=True, |
| type=str, |
| help="Path to S2EF directory or IS2R* .lmdb file", |
| ) |
| parser.add_argument( |
| "--num-workers", |
| default=1, |
| type=int, |
| help="Num of workers to parallelize across", |
| ) |
| args = parser.parse_args() |
| main(args) |
|
|
