I'm attempting to create a dataset with differing sizes of structures. In other words, one structure may have 48 atoms, 96 atoms, etc. I've packed it into an h5py file correctly (at least I hope I did), but I'm encountering an error when the species_to_indices function is utilized. The specific error is:
d['species'] = numpy.array([idx[s] for s in d['species']])TypeError: unhashable type: 'numpy.ndarray'
I've attached the output of the h5dump command on my dataset.
HI all,
I'm attempting to create a dataset with differing sizes of structures. In other words, one structure may have 48 atoms, 96 atoms, etc. I've packed it into an h5py file correctly (at least I hope I did), but I'm encountering an error when the
species_to_indicesfunction is utilized. The specific error is:d['species'] = numpy.array([idx[s] for s in d['species']])TypeError: unhashable type: 'numpy.ndarray'I've attached the output of the
h5dumpcommand on my dataset.test.zip