Align SpeciesConverter return type with TorchANI version

openmm / NNPOps

High-performance operations for neural network potentials

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Closed scal444 closed 1 year ago

scal444 commented 1 year ago

The mismatch was causing the README example to fail. The relevant TorchANI code is here

Fixes #72

peastman commented 1 year ago

@raimis does this look ok to you?