[QE-developers] Notes for developers' meeting (was Re: Developers' meeting?)
Pietro Delugas
pdelugas at sissa.it
Tue Jan 8 09:43:49 CET 2019
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
>> <mailto: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
>> <mailto: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
>> >_______________________________________________
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>> developers at lists.quantum-espresso.org
>> <mailto:developers at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/developers
>>
>>
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