[Q-e-developers] ALL electron and PSEUDOPOTENTIAL data base

[Stefano de Gironcoli]

Dear Erica
    I'm not sure my idea is correct but I I think that what we need is 
more a database than a dataset.
    what we want to collect are results of a series of calculations, 
that can contain energies, pressure, atomic positions, value of specific 
band in a certain point... since some substantial effort would be spent 
in generating these data I would keep the full output(s) in the 
database, properly organized (... this is the part I don't have any idea 
on) and then the required information could be retrieved by 
interrogating the system... rather than extract the information and then 
throw away the outputs (... I always am afraid that one could forget 
some important info that then is not anymore available)
    is this compatible with your idea of a dataset ? does it make things 
more complicated ?

    I think we should discuss also this issue in the meeeting,

    best

stefano

On 02/08/2012 12:16 PM, Erica Vidal wrote:
> Dear all,
>
> I need to understand us better, define some terms. From what I've talked to
> Layla, Emine and Marco, the first thing you need to assemble a large
> dataset.
>
> A *data set (or dataset)* is a *collection of data*, usually presented in
> tabular form. Each column represents a particular variable. Each row
> corresponds to a given member of the data set in question. Nontabular data
> sets can take the form of marked up strings of characters, such as an XML
> file.
>
> And while it is incorrect to refer to the dataset as a *database*, I prefer
> to understand better to restrict this word to refer to the *data structure*,
> rather than all of the data itself. The design, construction, and
> maintenance of a complex database requires specialist skills.
>
> So the first thing is to* build** the dataset* or rather decide which
> variables are in each column, then with that information and more specific
> requirements relating to searches in the dataset, I can d*esign the
> structure of** the relational database*. Another step is to *build the** **
> database*. And another step could be to *build** **an interface* for anyone
> can query the database.
>
> As I understood this first meeting to decide which variables or columns is
> needed in the dataset. For that, it helps you have a clear idea of what you
> need to compare, or what the problem is you plan to solve once you
> have ordering
> information. In other words, what information you will need to extract from
> the dataset that it is too hard to find now?
>
> Best Regards,
>
>
> On Wed, Feb 8, 2012 at 10:03 AM, Layla Martin-Samos
> <lmartinsamos at gmail.com>wrote:
>
>> Dear all, we have started an ambicious project that consist in the
>> building of a huge data base of all-electron calculations on model systems.
>> The data base will also include in the future pseudopotential calculations.
>> Marco Monni is performing the all-electron calclations and Erica Vidal is
>> in charge for constructing the informatic framework. After many
>> discussions, we have a first embrionary idea of what should be included in
>> the data base. We would like to organize an informal meeting for deciding a
>> first draft of the data-base structure. How many of you are interested in
>> participating? could you give your disponibilities for the month? Once I
>> know the participants and approx. disponibilities I will open a doodle
>> pool. For people abroad we can arrange skype calls or video conf.
>>
>> thank you for your collaboration
>>
>> best regards
>>
>> Layla
>>
>> PS Emine and Oliviero can you update your contact info in the
>> q-e-developers mailing list?
>>
>
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20120208/1e8fd535/attachment.html>