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Use PseudoPotentialData.jl instead of Artifacts #1020
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mfherbst
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Nov 18, 2024
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- Fix tests
- Fix docs
- Remove Artifacts.toml
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@antoine-levitt Any opinions on this ? Essentially for pseudopotentials you can use PseudoPotentialData or a simple instead of specifying the full file name for each element. The main changes are visible in
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Sure, that looks nice! There is this though "Warning: The current identifiers for the pseudopotential families is planned to be overhauled. This will be a breaking change, where the minor version of the package will be bumped." If the change is coming soon can't we wait until that's done to make the change in DFTK?
Well that requires still some discussions with people from the Aiida world and some annoying manual changes I have no idea when I or someone will actually do it. Lets merge now and have one breaking DFTK release instead of two in relatively short succession. |
I have an idea for a quick fix, which will avoid the changes in the naming. I'll do that before the merge. |
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