[QE-developers] Notes for developers' meeting (was Re: Developers' meeting?)
Pietro Davide Delugas
pdelugas at sissa.it
Thu Jan 10 09:34:40 CET 2019
Dear all
We are uploading the material used during the meeting here:
https://github.com/QEF/qe-dev-meeting-2019
As most of the meeting was dedicated to discussion, we are
preparing the minutes and publish them soon in this mailing list as
well as in the Quantum Espresso web site.
regards - Pietro
On 1/9/19 10:42 PM, Pietro Bonfa' wrote:
> 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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>>
>> --
>> Filippo Spiga
>>
>> *****
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