maxhodak / keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.
MIT License
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Version numbers for working install #75

Closed spadavec closed 6 years ago

spadavec commented 6 years ago

I've created a fresh conda environment and run pip install -r requirements.txt, but still getting errors that are likely due to version mismatch, e.g.:

  File "preprocess.py", line 85, in <module>
    main()
  File "preprocess.py", line 72, in main
    apply_fn=lambda ch: np.array(map(one_hot_encoded_fn,
  File "preprocess.py", line 63, in create_chunk_dataset
    chunks=tuple([chunk_size]+list(dataset_shape[1:])))
  File "/home/spadavec/.local/lib/python2.7/site-packages/h5py/_hl/group.py", line 105, in create_dataset
    dsid = dataset.make_new_dset(self, shape, dtype, data, **kwds)
  File "/home/spadavec/.local/lib/python2.7/site-packages/h5py/_hl/dataset.py", line 76, in make_new_dset
    if isinstance(chunks, tuple) and (-numpy.array([ i>=j for i,j in zip(tmp_shape,chunks) if i is not None])).any():
TypeError: The numpy boolean negative, the `-` operator, is not supported, use the `~` operator or the logical_not function instead.

Does anyone have version numbers that aren't in conflict?