[TCOD] What structures do we accept to TCOD?

[Björkman Torbjörn]

Dear all,

> The entire instruction file is something which in Saulius' scheme is at
> level 2. It is definitely the ideal situation if every entry would have
> all information up to level 2. But while for some codes that will be
> straightforward (one input file and go), for others it would require
> many input files and a sequence of commands (with varying options) to go
> from the initial structure to the optimized one in a reproducible way
> (and as codes evolve, the input might quickly get incompatible).
> Strictly requiring that all this information is present, would scare
> away many entries that would nevertheless have been useful.

I think I need a clarification here. The question of levels is completely apart from the CIF dictionary, right? 

Inclusion of the full input file is definitely a good idea, if possible, but I don't think that this should be enforced at the submission stage. Actually, the best solution is of course to code up an interface that just sucks all the data straight from uploaded input/output files, that would simultaneously store all the relevant data and be the simplest for the uploader. But then that is probably some time away... (although I have some work in progress for VASP)

> Items that have been suggested so far for level 0 are:
> *cif of the final structure
> *publication reference
> *level of theory (XC within DFT, or name of method if not DFT)
> *full optimization or only positions

I think this is a pretty good list.

Cheers,
Torbjörn

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Torbjörn Björkman, PhD
COMP, Aalto University School of Science
Espoo, Finland