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... rather than a argument to .forward() This makes things more compatible with the i-pi driver, which is expecting to set everything up at init.
Make quadrature_order an argument to SingleStructCalculator.__init__
Now we can also do inversions in addition to rotations. For the case of no rotations, we just take the unit matrix. This also fixes force predictions, which were previously not rotated back into the original direction, leading to immediate failures in dynamics.
Previously, this would cause problems because the forward code expects a plain model, not the DataParallel wrapped one. Since we are in single inference mode here, there is no need for parallelism and we just unwrap the model and move on.
Expand inference-time averaging
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merge dev branch