Reformatted output for mini-batch predictions #398
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I don't think the change above is needed. |
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I think the method in this PR is too complex. The goal is simple: you want to have an ordered output for dipole and polarizability when predicted using mini-batch. I would suggest a much simpler way to achieve this goal with minimal change to the code. |
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I created a PR here: #399 |
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1.Reformatted output for mini-batch predictions
2.Remove the need of dipole/pol data in prediction mode