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

Wed Jan 9 22:42:09 CET 2019

Dear All,

my slides about QE GPU will be published soon together with other 
material from the developers' meeting.

Kind regards,
Pietro

On 1/8/19 10:30 PM, Filippo Spiga wrote:
> Pietro,
> 
> I could not join the streaming, busy week. Will the slides be available somewhere?
> 
> Grazie e ciao
> 
> On Jan 8, 2019, at 12:41 PM, Pietro Delugas <pdelugas at sissa.it> wrote:
>> we are starting the afternoon session, yu can use the same link as this morning
>>
>> On 08/01/19 09:43, Pietro Delugas wrote:
>>> Hello everybody
>>>
>>> The meeting this morning will start about 10:00, the link for remote partecipation is
>>>
>>> https://meet.google.com/ehi-xmoc-rbi
>>>
>>> we suggest if possible to use chrome browser
>>>
>>> regards - Pietro
>>>
>>> On 07/01/19 14:44, Pietro Delugas wrote:
>>>> Hello everybody
>>>>
>>>> you can join the meeting at this link.
>>>>
>>>> https://meet.google.com/pur-hurt-ibs
>>>>
>>>> Maybe it is better if you use chrome browser
>>>>
>>>>
>>>>
>>>> On 06/01/19 03:53, Ye Luo wrote:
>>>>> Echo Ari. It will be great if the meeting can be streamed. Otherwise, having all the slides uploaded is also very useful.
>>>>> The list give by Paolo is not short but we can probably divide and conquer it.
>>>>> By forming Working groups and having meeting monthly or by weekly, we can get things nailed in 2019.
>>>>> Best, Ye
>>>>> ===================
>>>>> Ye Luo, Ph.D.
>>>>> Leadership Computing Facility
>>>>> Argonne National Laboratory
>>>>>
>>>>>
>>>>> Ari P Seitsonen <Ari.P.Seitsonen at iki.fi> 于2019年1月5日周六 下午2:29写道：
>>>>>
>>>>> 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
>>>>>
>>>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>>>>     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
>>>>>> _______________________________________________
>>>>> developers mailing list
>>>>> developers at lists.quantum-espresso.org
>>>>> https://lists.quantum-espresso.org/mailman/listinfo/developers
>>>>>
>>>>>
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>>>>>
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>>>>
>>>>
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>>>
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> 
> --
> Filippo Spiga
> 
> *****
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-- 
Pietro Bonfa'
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy