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Description
Running the readme example code, replacing molecule.mol2 with a water pdb
(example_input.zip), I get this exception
Traceback (most recent call last):
File "/home/kevin/benchmarks/nnpops/run.py", line 22, in <module>
nnp.aev_computer = TorchANISymmetryFunctions(nnp.species_converter, nnp.aev_computer, species).to(device)
File "/home/kevin/programs/conda/envs/openmm-8-beta-linux/lib/python3.10/site-packages/NNPOps/SymmetryFunctions.py", line 90, in __init__
species = converter((atomicNumbers, torch.empty(0))).species[0].tolist()
AttributeError: 'tuple' object has no attribute 'species'
It looks like SpeciesConverter returns a tuple (code), but TorchANISymmetryFunctions expects some other structure (code)
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