Comments (3)
Relevant discussion in the coreDMG mailing list: https://www.iucr.org/__data/iucr/lists/coredmg/msg00429.html
There was also a similar discussion by the OPTIMADE developers on introducing a similar enumerator (Materials-Consortia/OPTIMADE#455), however, it was quite difficult to agree on a limit where "experimental" ends and "theoretical" begins. The different types of "theoretical" methods also turned out quite difficult to agree upon.
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I missed _exptl.method
in searching core.
That does look like the place to put this information, and yes, an enumeration does have a nice appeal.
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I think it would be good to pick up @vaitkus 's suggestions in the COMCIFS thread he references above.
The issue is basically whether or not to redefine our own _exptl.method
to bring it into line with mmCIF - how many CIFs would we invalidate because they didn't have recognised enumerated values?
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