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COMCIFS / Powder_Dictionary

CIF definitions for powder diffraction
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Deprecate block ids #120

Open rowlesmr opened 1 year ago

rowlesmr commented 1 year ago

Just showing what it might look like.

Starting by removing block_id-related data items from new categories.

This will end by deprecating PD_BLOCK, PD_BLOCK_DIFFRACTOGRAM, and PD_PHASE_BLOCK. (can entire categories be deprecated?, I know individual data items can be...)

Needs #92 and #93 merged before it can go through fully.

rowlesmr commented 1 year ago

Going through just this first bit showed how many block_id data items we don't have; everything with a phase/diffractogram_id needs a phase/diffractogram block id, and we currently don't have them.

rowlesmr commented 1 year ago

Needs #92 and #93 merged before it can go through fully.

This is done now.

See #56 for more discussion.

jamesrhester commented 1 year ago

Regarding some of those deprecations, as we haven't had a formal release of the dictionary containing some of these items it would be OK to simply remove them, I think.

rowlesmr commented 1 year ago

I did just plain up remove a bunch. AFAIK the ones that are deprecated existed previously in one form or another.

The block_id-related data items that are deprecated are

rowlesmr commented 1 year ago

I believe that if this gets merged, we should consider going to v3.0.0 -- it's a pretty big change in how pdCIF files talk between blocks. phse_id and diffractogram_id, and no block_id.