Error raised while testing the code in README about cgcnn

[txie-93]

This is probably a bug in the code. When we update the code for pytorch 1.0, we forgot to update the predict.py. Thanks for pointing this out. We will fix it very soon.

[TanyaAdams1]

See pull request #10 for possible fix.

[txie-93]

Thanks @TanyaAdams1. @Cloudac7 Can you test if the fix solves the problem?

[Cloudac7]

Thanks @TanyaAdams1. @Cloudac7 Can you test if the fix solves the problem?

=> loading model params 'pre-trained/formation-energy-per-atom.pth.tar'
=> loaded model params 'pre-trained/formation-energy-per-atom.pth.tar'
=> loading model 'pre-trained/formation-energy-per-atom.pth.tar'
=> loaded model 'pre-trained/formation-energy-per-atom.pth.tar' (epoch 968, validation 0.03972001800748568)
/opt/conda/lib/python3.6/site-packages/pymatgen/io/cif.py:1107: UserWarning: Issues encountered while parsing CIF
:
  warnings.warn("Issues encountered while parsing CIF:")
/opt/conda/lib/python3.6/site-packages/pymatgen/io/cif.py:1109: UserWarning: Some fractional co-ordinates rounded
 to ideal values to avoid finite precision errors.
  warnings.warn(error)
Traceback (most recent call last):
  File "predict.py", line 299, in <module>
    main()
  File "predict.py", line 102, in main
    validate(test_loader, model, criterion, normalizer, test=True)
  File "predict.py", line 154, in validate
    losses.update(loss.data.cpu()[0], target.size(0))
IndexError: invalid index of a 0-dim tensor. Use tensor.item() to convert a 0-dim tensor to a Python number

I just tested the modified code, but it seems that the bug still exists.

[TanyaAdams1]

I forgot to fix both regression and classification. Should be OK now. Please refer to #11

[txie-93]

Yes, that should be the problem. I have merged the pull request. @Cloudac7 You can sync to the HEAD to get the latest code.

[Cloudac7]

Yes, that should be the problem. I have merged the pull request. @Cloudac7 You can sync to the HEAD to get the latest code.

It works for the code in README. Thanks a lot for fixing the bug.