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

[Pietro Delugas]

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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>
>
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