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This PR fixes the issue where a batch size of 1 will cause the
ModelOutput
model validation to fail forstandardize_total_energy
, where a single scalar wrapped in atorch.Tensor
returns anndim != 1
with an emptytorch.Size([])
for the shape.The fix makes it so that the check that particular check is skipped if there is a single element in
total_energies
after all of the homogenizing work is done. I've also parameterized the corresponding unit test to include a number of different batch sizes, including one.