CECAM - Basic techniques and tools for development and maintenance of atomic-scale software.

This five-day tutorial, is intended for an audience of scientists involved in software development for atomic-scale simulations. The following topics will be covered : (1) Basic concepts of software maintenance (concepts [1-4] ; coding rules, ROBODOC [5]) ; (2) Version management tools (concepts ; bzr [6] and svn [7]) ; (3) Code re-use. Libraries. (concepts ; NetCDF [8], ETSF_IO [9], LibXC) ; (4) File formats. Conversion tools. (concepts ; NetCDF [8] , NQ FileFormat [10], ETSF_IO [9], XML [11], pspconvert [9]) ; (5) Scripting. Introduction to Python [12] ; (6) Testing, debugging, profiling, optimizing. (concepts - idb and gdb [13] ) ; (7) Build system : the autotools and platform specificities [14,15]. Each theme will be addressed thanks to a mix of : presentation of basic concepts, and general information ; introduction to related specific tools, with examples ; detailed presentation of how it works for selected atomic-scale software ; prepared hands-on exercices ; working sessions, during which the student work on a self-defined project ; short presentations of the integration of these concepts for different atomic-scale software.

Basic techniques and tools for development and maintenance of atomic-scale software.

CECAM, Lyon, France

Organisers

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