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COMCIFS / MultiBlock_Dictionary

Definitions describing data stored in multiple containers
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Add all `Set` keys #5

Closed rowlesmr closed 8 months ago

rowlesmr commented 8 months ago

Addressing #4

Just adding key datanames for all Set categories that don't currently have keys.

At his time, linking between categories is not being done.

jamesrhester commented 8 months ago

Well, yes, most of these categories will end up with identifiers eventually. However, as we have left out the category key child data names blocks containing these categories cannot be merged without introducing ambiguity.

My initial plan was therefore to only add an identifier to a Set category when we had worked out which Loop categories had child data names of these categories, as we have been doing with STRUCTURE. The other issue is that there are some Set categories that are purely there for organisational convenience, like STRUCTURE used to be. So, e.g. I'm not sure if DIFFRACTION will ever need a key, unless it corresponds to something that will be referred to from elsewhere.

So I'd prefer the orthogonal approach of picking a Set category and deciding which other categories (Set or Loop) have child data names and presenting that as a PR.