add a small test for 2x, which was completely missing from tests

aiqm / torchani

Accurate Neural Network Potential on PyTorch

https://aiqm.github.io/torchani/

MIT License

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add a small test for 2x, which was completely missing from tests #590

Closed IgnacioJPickering closed 3 years ago

IgnacioJPickering commented 3 years ago

We were not testing that 2x gave correct energies at all. The only possible issue for 2x could be the species order, which is screwed up, so I added a test for that specifically