[QE-developers] Notes for developers' meeting (was Re: Developers' meeting?)
Filippo Spiga
spiga.filippo at gmail.com
Tue Jan 8 22:30:15 CET 2019
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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--
Filippo Spiga
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