[QE-developers] Notes for developers' meeting (was Re: Developers' meeting?)
Pietro Delugas
pdelugas at sissa.it
Tue Jan 8 13:41:57 CET 2019
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
>>> <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
>>> >_______________________________________________
>>> developers mailing list
>>> developers at lists.quantum-espresso.org
>>> <mailto:developers at lists.quantum-espresso.org>
>>> https://lists.quantum-espresso.org/mailman/listinfo/developers
>>>
>>>
>>> _______________________________________________
>>> developers mailing list
>>> developers at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/developers
>>
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