Dear TCODers,

I am now updating tcod dictionaries to add more descriptions and merge parameters provided by you in this mailing list, and used in other projects (http://quixote.wikispot.org/Prototype_data).

After the recent updates, some tags appear to be both in cif_tcod.dic and cif_dft.dic (http://www.crystallography.net/tcod/cif/dictionaries/). After some consideration I start thinking that it would be reasonable to keep cif_tcod.dic only for general meta-data tags (such as computation method, one of which may be DFT, and program name, version, etc.) All DFT-specific data items would then go into cif_dft.dic.

Such arrangement would permit independent development of dictionaries in parallel, allow introduction of new dictionaries (say one for molecular mechanics or for non-DFT QM methods) and replacement of dictionaries without breaking compatibility of the archive (e.g. if we ever need a cif_dft2.dic dictionary, it can exist in parallel with the older cif_dft.dic and reuse the cif_tcod.dic)

If nobody is against, I'll distribute the tags into their respective dictionaries. Please let me know if you find this OK or not.

Regards, Saulius