Use DifferentationInterface instead of DiffResults #1057
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mfherbst
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Feb 7, 2025
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All up for it, DifferentiationInterface is certainly the more modern way to do this.
We need to fix the tests though.
BTW in https://github.com/JuliaMolSim/DftFunctionals.jl we also use DiffResults extensively. May be good to replace it there, too (but there the allocations matter, so one has to be careful).
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OK, tests fixed now. 😄 |
mfherbst
reviewed
Feb 7, 2025
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It's a bit nicer since the result struct doesn't need to be pre-allocated with the right dimensions.