PseudoPotentialIO #835
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PseudoPotentialIO #835
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The only test that's failing is the HGH pseudopotential sensitivity using ForwardDiff. I'm not really sure what's going on there; even if I locally modify the PseudoPotentialIO HGH implementation to be basically identical to the one from DFTK, it still doesn't work. |
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See azadoks/PseudoPotentialIO.jl#11 for the alternative interface in PseudoPotentialIO |
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I released PseudoPotentialIO v0.2.0 this morning, so while everything is fresh, I started to work on a fewest-changes integration of it into DFTK.
I'm still considering a possible interface change on the PseudoPotentialIO side that could help with code duplication and would require a bit of a rework here, but doing this should help shake out any remaining bugs / rough edges in PseudoPotentialIO.
Most everything is working well with relatively minor changes, but there are a couple things that might need to be changed in PseudoPotentialIO to get e.g. ForwardDiff working as expected.
load_pspin DFTK so thatPseudoPotentialIOdoesn't have to beusinged every time you want to load a pseudo?