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although the code natively supports the gdb13 dataset, choosing it as the dataset option in the code raises an exception after a few iterations.
it raises an error on molecule env in the get_observation method line 548 F[0,n:n+n_shift,:] = auxiliary_atom_features
which it tried to broadcast shape (5,5) to shape (4,5), this occurs because the last list of the array is from 16 to 21 but the array is only size 20.
can you please share a fix so it could also run on the dataset you already support?
The text was updated successfully, but these errors were encountered:
although the code natively supports the gdb13 dataset, choosing it as the dataset option in the code raises an exception after a few iterations.
it raises an error on molecule env in the get_observation method line 548
F[0,n:n+n_shift,:] = auxiliary_atom_features
which it tried to broadcast shape (5,5) to shape (4,5), this occurs because the last list of the array is from 16 to 21 but the array is only size 20.
can you please share a fix so it could also run on the dataset you already support?
The text was updated successfully, but these errors were encountered: