YuanbinLiu / GANN

Multiscale Graph Attention Neural Networks for Mapping Materials and Molecules
MIT License
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how to import data #1

Open xiaowangfeng opened 2 months ago

xiaowangfeng commented 2 months ago

I want to run the demo,but i can;t find where to import data

parser = argparse.ArgumentParser( description='Crystal Graph Convolutional Neural Networks') parser.add_argument('data_options', metavar='OPTIONS', nargs='+', help='dataset options, started with the path to root dir, ' 'then other options') parser.add_argument('--disable-cuda', action='store_true', help='Disable CUDA') parser.add_argument('-j', '--workers', default=1, type=int, metavar='N', help='number of data loading workers (default: 0)') parser.add_argument('--epochs', default=30, type=int, metavar='N', help='number of total epochs to run (default: 30)') parser.add_argument('--start-epoch', default=20, type=int, metavar='N', help='manual epoch number (useful on restarts)') parser.add_argument('-b', '--batch-size', default=10, type=int, metavar='N', help='mini-batch size (default: 256)') parser.add_argument('--lr', '--learning-rate', default=0.01, type=float, metavar='LR', help='initial learning rate (default: ' '0.01)') parser.add_argument('--lr-milestones', default=[100], nargs='+', type=int, metavar='N', help='milestones for scheduler (default: ' '[100])') parser.add_argument('--momentum', default=0.9, type=float, metavar='M', help='momentum') parser.add_argument('--weight_decay', '--wd', default=5e-4, type=float, metavar='W', help='weight decay (default: 0)') parser.add_argument('--print-freq', '-p', default=10, type=int, metavar='N', help='print frequency (default: 10)') parser.add_argument('--resume', default='', type=str, metavar='PATH', help='path to latest checkpoint (default: none)') train_group = parser.add_mutually_exclusive_group() train_group.add_argument('--train-ratio', default=0.8, type=float, metavar='N', help='number of training data to be loaded (default none)') train_group.add_argument('--train-size', default=None, type=int, metavar='N', help='number of training data to be loaded (default none)') valid_group = parser.add_mutually_exclusive_group() valid_group.add_argument('--val-ratio', default=0.1, type=float, metavar='N', help='percentage of validation data to be loaded (default ' '0.1)') valid_group.add_argument('--val-size', default=None, type=int, metavar='N', help='number of validation data to be loaded (default ' '1000)') test_group = parser.add_mutually_exclusive_group() test_group.add_argument('--test-ratio', default=0.1, type=float, metavar='N', help='percentage of test data to be loaded (default 0.1)') test_group.add_argument('--test-size', default=None, type=int, metavar='N', help='number of test data to be loaded (default 1000)')

parser.add_argument('--optim', default='SGD', type=str, metavar='SGD', help='choose an optimizer, SGD or Adam, (default: SGD)') parser.add_argument('--atom-fea-len', default=64, type=int, metavar='N', help='number of hidden atom features in conv layers') parser.add_argument('--h-fea-len', default=128, type=int, metavar='N', help='number of hidden features after pooling') parser.add_argument('--disable-save-torch', action='store_true', help='Do not save CIF PyTorch data as .pkl files') parser.add_argument('--clean-torch', action='store_true', help='Clean CIF PyTorch data .pkl files')

args = parser.parse_args(sys.argv[1:])

args.cuda = not args.disable_cuda and torch.cuda.is_available()

print(torch.cuda.is_available())

print('args.cuda', args.cuda)

best_mae_error = 1e10

def main(): global args, best_mae_error

# load data
dataset = CIFData(*args.data_options,
                  disable_save_torch=args.disable_save_torch)
collate_fn = collate_pool
train_loader, val_loader, test_loader = get_train_val_test_loader(
    dataset=dataset,
    collate_fn=collate_fn,
    batch_size=args.batch_size,
    train_ratio=args.train_ratio,
    num_workers=args.workers,
    val_ratio=args.val_ratio,
    test_ratio=args.test_ratio,
    pin_memory=args.cuda,
    train_size=args.train_size,
    val_size=args.val_size,
    test_size=args.test_size,
    return_test=True)

thanks

xiaowangfeng commented 2 months ago

when I try it in cmd ,it will happen (DL) E:\GANN-main\GANN-main\demo>python main.py --batch-size 10 --train-ratio 0.8 --val-ratio 0.1 --test-ratio 0.1 --workers 1 --epochs 20 --print-freq 1 data > log.out Traceback (most recent call last): File "E:\GANN-main\GANN-main\demo\main.py", line 416, in main() File "E:\GANN-main\GANN-main\demo\main.py", line 94, in main dataset = CIFData(*args.data_options, AttributeError: 'Namespace' object has no attribute 'data_options'

how to solve it