[QE-developers] Notes for developers' meeting (was Re: Developers' meeting?)

[Ari P Seitsonen]

Dear Paolo, Nicola, Stefano et co,

   Sorry if I have missed it, but will the Developers' Meeting get 
broadcasted this time? That is can we follow (possibly participate) in the 
discussion?

     Greetings from Paris, buon 2019!,

        apsi

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   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sat, 5 Jan 2019, Paolo Giannozzi wrote:

> Hi Nicola, my list (attached) is longer than yours, and it is not even
> complete (some recent, MaX-2 related stuff is still missing).
>
> Paolo
>
> On 05/01/2019 2:25 PM, Nicola Marzari wrote:
>> On 21/12/2018 18:12, Paolo Giannozzi wrote:
>>> Makes sense to me as well. I have updated the tentative agenda
>>> accordingly (same link as before:
>>> http://www.quantum-espresso.org/news-events/news/qe-developers-meeting-2019).
>>>
>>
>>
>>
>> Dear All,
>>
>>
>> I've collected a few of the desiderata from here and from other groups,
>> about some of the more pressing needs for QE (maybe something to keep in
>> mind also for MaX, given that the funding is meant to support a user
>> community?).
>>
>> As you can see from the list below, they have a lot to do with using
>> the code(s) in reliable ways, minimizing the external changes from one
>> release to the other.
>>
>> Also, note that it's very difficult for groups outside Trieste
>> to have a sense of what will/will not happen to the codes, and this
>> doesn't help the broader developer community (gitlab has improved things
>> a lot, but there is still the sense that changes and developments aren't
>> coming from bottom-up requests, or even a broader discussion - having
>> regular meetings of the QEF foundation, or pre-planned developers'
>> meetings where people can connect in remore, or public hackatons on
>> certain goals, would all help - especially if adveertised/planned
>> early).
>>
>> Here is the list:
>>
>> -----
>> 1) XML output - it would be great to have some public reference document
>> or roadmap (e.g. on gitlab) that could summarize
>>
>>   - current status of XML output, open issues, and which will be
>>     addressed in the following release
>>
>>   - which PP tools do/do not support the new XML
>>
>> 2) roadmap for pw and for other codes: what are the planned
>> developments, especially for what concerns the input and output
>> (this is e.g. essential for us, to make sure we do not lose
>> functionality of all the workflows developed)
>>
>> 3) hdf5 file format (with documented schema): what is the status?
>> it would be great to have it for all binary data, in particular for
>> wavefunctions, density and potential, encoding all auxiliary data needed
>> for interoperability and reproducibility (e.g. g-vector ordering, cell
>> vectors, etc..).
>>
>> 4) k-point generation (and symmetries): standardize generation, for
>> example by adopting spglib, which is increasingly becoming a de facto
>> standard and has wide functionality.
>>
>> 5) pseudopotentials (less of an issue): which format to use upf, json,
>> xml ? upf is a poor approximation of xml.
>> -----
>>
>> Thanks a lot,
>>
>>                  nicola
>>
>>
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>