Fix gradients calculation with sample selection#427
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Luthaf merged 1 commit intometatensor:mainfrom Mar 17, 2026
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There where two bugs, one about wrong indexing (since the number of pairs used for the calculation would not match the full number of pairs, but the same index was used for both); and one about the gradient not being stored if the second atom in the t pair was selected.
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There where two bugs, one about wrong indexing (since the number of pairs used for the calculation would not match the full number of pairs, but the same index was used for both); and one about the gradient not being stored if the second atom in the pair was selected.
Many thanks to @TheophaneBernhard and @andreagrisafi who found and reported this issue!