The CECAM Electronic Structure Library: community-driven … · 2018-07-21 · The CECAM Electronic...

The CECAM Electronic Structure Library:community-driven development of software libraries for

electronic structure simulations

Yann Pouillon1,2

1. Universidad de Cantabria, Santander, Spain2. Simune Atomistics, Donostia-San Sebastian, Spain

FHI-AIMS Workshop, Munich, 2018/07/09

Pouillon (UNICAN, Simune) FHI-AIMS 2018 1 / 34

Outline

1 Quick tour of the ESL

2 ESL Coding Workshops

3 Libraries and tools

4 Data standards


A library for electronic structure

Wikipedia definition

Collection of sources of information and similar resources, made accessibleto a defined community for reference or borrowing. It provides physical ordigital access to material, and may be a physical building or room, or avirtual space, or both.

The ESL

Collection of software modules

Open space for discussion

Laboratory for co-design

Keywords: shared modular quality software


A story of entangled collaborations


Why the ESL?

Code 1

Feature A

Feature B

Feature C

Code 2

Feature A

Feature B

Feature D

Code 3

Feature A

Feature E

Feature F

Former silo mentality

Duplication of code

Duplication of efforts

Duplication of data

Duplication of errors

Multiple drains


Why the ESL?

Code 1

Feature A

Feature B

Feature C

Code 2

Feature A

Feature B

Feature D

Code 3

Feature A

Feature E

Feature F

Emerging development model

Collaborate!

Develop open standards

Refactor existing code

Co-design new developments

Multiple benefits


Why the ESL?

Code 1

Feature A

Feature B

Feature C

Code 2

Feature A

Feature B

Feature D

Code 3

Feature A

Feature E

Feature F


Why the ESL?

Code 1

Feature C

Library 1

Feature A

Library 2

Feature B

Code 2

Feature A

Feature B

Feature D

Code 3

Feature A

Feature E

Feature F


Why the ESL?

Code 1

Feature C

Library 1

Feature A

Library 2

Feature B

Code 2

Feature A

Feature D

Code 3

Feature A

Feature E

Feature F


Why the ESL?

Code 1

Feature C

Library 1

Feature A

Library 2

Feature B

Code 2

Feature A

Feature D

Code 3

Feature E

Feature F

Library 3

Feature A


The dependency hell

Solution

Provide a consistent bundle of ESL components


Why the ESL?

Code 1

Feature C

Code 2

Feature D

Code 3

Feature E

Feature F

ESL Bundle

Library 4

Feature A

Library 5

Feature B

ESL Demo

Plane Waves

Atom-Centered


The ESL in a nutshell


Outline




4 Data standards


Bird’s-eye view of the ESL

https://esl.cecam.org/

ESL

Wiki

Good practice

Data standards

Libraries & tools

Workshops



ESL Workshops

What they areFor the whole electronic structure community

Long workshops (usually 10-12 days)

10-20 participants

Discussions (2-3 days) and coding sessions (7-10 days)

Minimum requirements: openness & some programming experience

What they are notStandard CECAM workshops

Tutorials for programmers

Efforts oriented towards one code


2014: Kick-off Workshop

SummaryExtended software development workshopCECAM-HQ-EPFL, Lausanne, SwitzerlandJune 30-July 02: usual CECAM workshopJuly 03-August 06: experimental coding workshopFormat: 3 days for discussions + 5 weeks for development35 participants (3 days) + 8-14 developers (coming & going)https://www.cecam.org/workshop-1063.html

Extensive discussions on:

coding standardsdocumentationlicensesESL organizationvarious other topics

Design and initial wiki population

Kick-start of several ESL modules


https://www.cecam.org/workshop-1063.html

2015: Low-level utilities

SummaryElectronic Structure Library coding workshop: utilities toolbox CECAM-HQ-EPFL, Lausanne,SwitzerlandFormat: 1 day for discussions + 4 days for developmentJune 01-June 0520 participants (12 for the coding sessions)https://www.cecam.org/workshop-1163.html

Memory management, error handling, ...

Advancement of coding standards

Geometry tools



2016: Core design of solvers

SummaryElectronic Structure Library coding workshop: solversZCAM, Zaragoza, SpainJune 06-June 17Format: 3 days for discussions + 8 days for development20 participants (12 for the coding sessions)https://www.cecam.org/workshop-1274.html

Kohn-Sham solvers

Poisson solvers

Atomic solvers

One E-CAM post-doc dedicated to maintaining and expanding the ESL



2017: Iterative eigensolvers

SummaryElectronic Structure Library coding workshop: driversSISSA, Trieste, ItalyJuly 10-July 21Format: 3 days for discussions + 9 days for development20 participants (8 for the coding sessions)https://www.cecam.org/workshop-1435.html

Refactoring

Re-design test suites

Providing working stand-alonecomponents

One E-CAM post-doc dedicated to maintaining and expanding the ESL



2018: ESL Demonstrator

SummaryElectronic Structure Library coding workshop: ESL demonstratorCECAM-HQ-EPFL, Lausanne, SwitzerlandFebruary 05-February 16Format: 2 days for discussions + 9 days for development25 participants (12 for the coding sessions)https://www.cecam.org/workshop-1425.html

Adopt perspective of ESL users

Solve dependency hell

Show flexibility of ESL components

Starting a collaboration with MOLSSI



2019: Performance & streamlining

SummaryExtended Software Development Workshop: Scaling Electronic Structure ApplicationsCECAM-IRL, Dublin, IrelandJanuary 07-January 17Format: 3 days for discussions + 8 days for development25 participants expected (10-12 for coding sessions)https://www.cecam.org/workshop-1640.html

New & future architectures (hybrid,exascale)

Increasing user bases & typologies

Smoothly integrate new use cases

Inscriptions open, limited slots, please ask the speaker!



Outline




4 Data standards




ESL

Wiki

Good practice

Data standards

Libraries & tools

Workshops



Libraries & tools

Libs & tools

Input/Output

XC

Solvers

Utilities

Workflows


Input/output

Input/Output

Futile

LibFDF

LibPSML

Pspio

LibESCDF


Exchange-correlation

XC

LibXC

LibGridXC

Libvdwxc


Solvers

Solvers

ELSIESDW Drivers

LibOMM

POKE PSolver

SQARE


Utilities

Utilities

FutileELPA

MatrixSwitch

PEXSI Docker images

Copyright updater


Complex workflows

WorkflowsFlook FLOS


The ESL Bundle

Quick installgit clone https://gitlab.e-cam2020.eu/esl/esl-bundle.git

cd esl-bundle

mkdir builddir

cd builddir

../jhbuild.py -f ../rcfiles/gfortran+mpi.rc

ELSI

FDF

Fdict

Flook

Futile

LibGridXC

LibPSML

LibXC

LibYAML

PSolver

Pspio

Scotch

SuperLU

XMLF90

esl-bundle+ netCDF+ netCDF-Fortran+ ONCVPSP= siesta-bundle


Zooming-in on the ESL Demonstrator

Layers vs. slices

Challenge: build the thinnest possible “slice of cake” that bringssomething useful to the community as a whole.


Outline




4 Data standards




ESL

Wiki

Good practice

Data standards

Libraries & tools

Workshops



ESCDF

Seed: ETSF File Format / ETSF IO

Started with NoMaD

Lead taken by EUSpec

Open specifications

HDF5-based library

System

Basis sets

Densities

Potentials

States

Settings


Acknowledgments

Dominic Tildesley, Emilio Artacho, Mike Payne

Ignacio Pagonabarraga

Node leaders at ZCAM & CECAM-IRL

CECAM staff

E-CAM staff

FHI-AIMS workshop organizers

Special thanks: Volker Blum

All ESL contributors


Acknowledgments

Thank you for your time!


Attributions & licensed material

Most vector graphics have been downloaded from https://openclipart.org/, the resthas been created by ESL developers

Some pictures have been downloaded from https://commons.wikimedia.org/, theremaining ones are photos taken by ESL volunteers or CECAM staff

The logo of Wikipedia requires the mention of the following notice:By Version 1 by Nohat (concept by Paullusmagnus); Wikimedia. - File:Wikipedia-logo.svgas of 14 May 2010T23:16:42, CC BY-SA 3.0,https://en.wikipedia.org/w/index.php?curid=33285413

This presentation uses graphical material from the Font Awesome Project, under the FontAwesome License (https://fontawesome.com/license)


https://openclipart.org/

https://commons.wikimedia.org/

https://en.wikipedia.org/w/index.php?curid=33285413

https://fontawesome.com/license

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