[Q-e-developers] participating in a 6-week CECAM working workshop on electronic structure

[Nicola Marzari]

Dear All,


Emilio Artacho is organizing a 6-week activity this summer at CECAM (EPFL),
starting at the end of june, devoted to the development of shared 
electronic-structure
libraries, and he is looking for volunteers from the QE community. Stefano
de Gironcoli will also participate, so you could ideally liaise with him.

A more detailed description is in the email below, and in the 
attachment; I also
just iterated with him on the current plans, and here below is what he 
reports.

If you are interested, and have the time, it could be a great way to 
connect more
with the broader community, and even direct what could happen. I presume 
CECAM
would cover expenses, but do check with Emilio!

				nicola



---
1. dealings with localised orbitals, mainly solvers, with sparse-matrix 
techniques
    (that's why the project you have with Jürg in the Swiss 
supercomputer centre
    is so interesting!)

2. Grid stuff: xc, multigrid solvers, and related

3. Possible utilities (routines useful in codes): pseudos, symmetries, etc.

Some team members are interested in MD solvers. This is a whole field on
its own, and I'd think it should be focus of another effort, but I think 
it could be
good to have some basic atom-moving routines that are common in any
ES code.

The first two points imply heavy computation, and a good definition of the
parallelisation underneath, which connects with purely parallelisation /
architecture issues. (the third is not so computer-savvy).

We will try to incorporate modern coding strategies as the AGILE
techniques of IBM (e.g scrums etc) which can be seen as an interesting
training experience.
---




-------- Original Message --------
Subject: 	CECAM working workshop on electronic structure
From: 	Emilio Artacho <e.artacho at nanogune.eu>


I hope you are well. I write to you because we are finally kick-starting
the idea of trying to get an electronic structure library.

CECAM is very interested, both Dominic and the Council. Dominic is
interested in re-instating
a series of "working workshops" , i.e. workshops where a small group of
people join for
a substantial amount of time to get things done. And Dominic proposed
this electronic structure
idea to the council for this first year, which was approved.

The proposal is then to have  a regular 3-day workshop with interested
groups etc,
followed by 6 weeks of work by a team of 12-14 young people (experienced
PhD students
or postdocs) getting things done.

Starting 30th June, till 11th August.

Attached you'll find the proposal that went through council.
There is a budget to support the stay of the team.

Now: we need to
- establish the team
- establish the agenda, inluding
     + pre-existing code to incorporate ("donated" by groups)
     + possible things to code.

I'm contacting the groups I know are receptive, to get a first core, and
then will contact other
groups. I was thinking of
- yourselves with QE
- ourselves (siesta)
- Xavier Gonze
- Arash Mostofi and Peter Haynes (and Mike Payne, who is behind this)
then I'd try
- Kresse,
- Hutter/Vandevondele
- Blum
- Gigy
- Bowler and/or Japanse
- Big DFT
etc

So, are you interested? Would you have any candidate
for participation in the long workshop? Would you participate in
the short one?
Would you have software you think you could contribute
with, or be interested in? etc

We can talk if you wish

Any ideas/suggestions welcome

Best

Emilio


--
Emilio Artacho

CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge
Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain,
e.artacho at nanogune.eu <mailto:e.artacho at nanogune.eu>, +34 943 574039,
http://theory.nanogune.eu




----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Paper9.5-DraftESworkshop.pdf
Type: application/pdf
Size: 99464 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20140509/d6aa4357/attachment.pdf>