Hello Saulius,

Yes, I agree to be on the author list. Something as TCOD deserves a good try -- although I'm not fully convinced yet in which shape it needs to be in order to be realistic and useful.

Let me share in this respect a recent story:

Two weeks ago, we attended a workshop where code verification was a main topic. DFT predictions obtained by several mainstream codes for a small benchmark set of solids were compared. Although the overall agreement was quite satisfying, there were small yet annoying discrepancies among predictions from the four codes that all had independent implementations of the same 'golden standard' basis set method (APW+lo). That method should serve as the reference, hence it is problematic that even there there was no full agreement.

As a follow-up, several people representing all four codes involved, are now trying to get 'identical' predictions by providing as much as possible the same input to all four codes. We seem to get there, eventually, but only after extensive communication to identify all hidden defaults that are usually not touched, but that are different in all codes.

In the light of this sobering experience, attempting to give in TCOD a 'full' specification of the applied method seems even more impossible to me than I thought before. It will never be sufficiently complete. And the more complete you try it to make, the higher you will make the barrier for people to deposit their data (you might end up asking many parameters that most people never care about or even know about). I tend to favour the scenario of asking only about a limited set of really essential parameters.

Best, Stefaan

On 10/02/2014 14:14, Saulius Gražulis wrote:

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

---

Tcod mailing list Tcod@lists.crystallography.net http://lists.crystallography.net/cgi-bin/mailman/listinfo/tcod

Dear Saulius, Thanks for the e-mail! Sure, I'd like to participate! The first version of cif dictionary I wrote was just a very rough sketch which I basically made in order to understand the cif dictionary rules etc... I'd definetely like to sit down and clean it up again. Althought, the discussion on the aims and shape of the TCOD is certainly far from being over yet. I'd be happy to engage in that as well.

Best regards,

LV

On Mon, Feb 10, 2014 at 8:14 AM, Saulius Gražulis grazulis@ibt.lt wrote:

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

-- Dr. Saulius Gražulis Vilnius University Institute of Biotechnology, Graiciuno 8 LT-02241 Vilnius, Lietuva (Lithuania) fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556 mobile: (+370-684)-49802, (+370-614)-36366

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