[TCOD] Presenting TCOD at the IUCr 23rd Congress?

[Daniel Chateigner]

Wouldn't be the place (I mean as soon as in the abstract) to call for 
disussion around the terminology to be used in the future ? In such a 
way that people not going to Montreal could find in the abstract book an 
address to straightly  propose.

Also, I would like to recall MPOD (http://www.materialproperties.org/), 
against which calculated properties from DFT ... could test their 
validity amongst measured ones. This Open Database just recently 
duplicated on a Mexican mirror (http://mpod.cimav.edu.mx): it now offers 
surface representations of 2nd and 4th order tensors (see for instance 
the view 3D at http://mpod.cimav.edu.mx/dataitem/1000080/)

cheers
daniel
Le 10/02/2014 14:14, Saulius Gražulis a écrit :
> Dear colleagues,
>
> as I am going to the 23rd Congress of IUCr this year, I though that this
> would be a good opportunity to present TCOD to crystallographic and
> chemical community there.
>
> Unfortunately, the deadline of abstract submission is tomorrow,
> 2014-02-11, so I need a short feedback from you ASAP... I apologize for
> such a short notice.
>
> At this stage, TCOD poster/talk is not to present some spectacular
> results, but rather to inform community and to make sure that everyone
> is invited, so that nobody is excluded. Only in this case will the TCOD
> have its value.
>
> I attach a project of an abstract and an author list. If you do not
> mind, I present the abstract as a presenting author and thus put my name
> first; otherwise the list is alphabetical. If the NWchem people, or
> anyone else, would wish to participate and to provide their input about
> computational data representation and ontologies, I'd be glad to include
> them as co-authors. At the moment, I have included people on the tcod
> mailing list (except that I do not know the full name of , and Peter and
> Nicola with whom we discussed TCOD in detail; I hope you will
> participate :).
>
> Since we are a new team, I'll do as follows:
>
> a) those who e-mail me till tomorrow (2014-02-11) that they participate
> in the presentation I leave on the author list;
>
> b) those people who do not agree or *do not reply* by 2014-02-11 I will
> leave out as not consenting with their authorship;
>
> c) If no one from the theoretical community replies, I'll probably
> refrain from submitting the abstract.
>
> d) If you join the team, I'll submit the abstract and the author list
> tomorrow, on 2014-02-11.
>
> Me, Andrius and Antanas will do all the technical editing of the poster
> or slides; any comments on the text from you are welcome (but please
> keep in mind that the abstract is limited to 2000 chars). The most
> important contribution from you wold be the ideas:
>
> -- how to describe the computation data so that it is useful and
> reusable (what parameters need to be specified for different methods)?
>
> -- what quality criteria do we want to put on structures in TCOD (and in
> general on published DFT and other structures)? In other words, what
> computed structures will we be happy with?
>
> After the abstract submission we will have some time to polish TCOD
> policy details, data dictionaries (initial version can be found here:
> http://www.crystallography.net/tcod/cif/dictionaries/) and software
> pipeline (we will take care of this last bit in Vilnius, but
> participants are welcome :).
>
> Regards,
> Saulius
>

-- 

----------------------------------------------------------------------
Daniel Chateigner
Professeur, Université de Caen Basse-Normandie
Editor: "Combined Analysis", Wiley-ISTE: http://eu.wiley.com/WileyCDA/WileyTitle/productCd-1848211988.html
Co-editor "Journal of Applied Crystallography", www.iucr.org
Workshops on Combined Analysis: http://www.ecole.ensicaen.fr/~chateign/formation/
----------------------------------------------------------------------
address: CRISMAT-ENSICAEN and IUT-Caen,
Université de Caen Basse-Normandie, campus 2
6, Bd. M. Juin 14050 Caen, France
tel: 33 (0)2 31 45 26 11
fax: 33 (0)2 31 95 16 00
daniel.chateigner at ensicaen.fr
http://www.ecole.ensicaen.fr/~chateign/danielc/
----------------------------------------------------------------------
Full-Profile Search-Match: http://cod.iutcaen.unicaen.fr/
Material Properties OIpen Database (MPOD): http://www.materialproperties.org/
Crystallography Open Database (COD): http://sdpd.univ-lemans.fr/cod/
----------------------------------------------------------------------