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