30 January 2019 to 1 February 2019
Maxwell building
Europe/Brussels timezone

Deploying Electronic-Structure Codes with EasyBuild

31 Jan 2019, 11:20
20m
Shannon room (Maxwell building)

Shannon room

Maxwell building

Place du Levant 3 1348 Louvain-la-Neuve Belgium
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Speaker

Dr Yann Pouillon (Universidad de Cantabria)

Description

EasyBuild is very helpful to researchers using electronic-structure codes by progressively replacing a lot of quick-and-dirty installation scripts and hastily set-up directory tree structures by a well-organised and systematic deployment frameowrk for HPC clusters.

One of the major challenges this field is currently facing is the so-called "dependency hell" arising from an increasing and necessary modularization of the numerous software components developed within larger and larger collaborative efforts. The geographical and cultural dispersion of the various developer teams is another one.

Through an overview of EasyBuild-related efforts undertaken for ABINIT and SIESTA since 2017, as well as the provision of various EasyConfigs in 2019 for the Electronic Structure Library, we will describe what the different stakeholders are experiencing within these endeavours and what could be done to further support them.

Primary author

Dr Yann Pouillon (Universidad de Cantabria)

Presentation materials