https://puma.ub.uni-stuttgart.de/group/researchcode/framework%20metadataPUMA RSS feed for /group/researchcode/framework%20metadata2026-04-16T19:08:34+02:00https://puma.ub.uni-stuttgart.de/bibtex/2c7971d8d6a474e4c5bf8a30d62d04ede/diglezakisdiglezakis2017-09-12T15:52:49+02:00framework forschungsdaten hpc-computing metadata software reproducibility softwareLizenzMotivation repository <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Giovanni Pizzi" itemprop="url" href="/person/18aa55fa398b71ec36da3eb98d8fff42e/author/0"><span itemprop="name">G. Pizzi</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Andrea Cepellotti" itemprop="url" href="/person/18aa55fa398b71ec36da3eb98d8fff42e/author/1"><span itemprop="name">A. Cepellotti</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Riccardo Sabatini" itemprop="url" href="/person/18aa55fa398b71ec36da3eb98d8fff42e/author/2"><span itemprop="name">R. Sabatini</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Nicola Marzari" itemprop="url" href="/person/18aa55fa398b71ec36da3eb98d8fff42e/author/3"><span itemprop="name">N. Marzari</span></a></span>, </span> and <span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Boris Kozinsky" itemprop="url" href="/person/18aa55fa398b71ec36da3eb98d8fff42e/author/4"><span itemprop="name">B. Kozinsky</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Computational Materials Science</span>, </em> </span>(<em><span>2016<meta content="2016" itemprop="datePublished"/></span></em>)</span>Tue Sep 12 15:52:49 CEST 2017Computational Materials Science 218 - 230AiiDA: automated interactive infrastructure and database for computational science 1112016framework forschungsdaten hpc-computing metadata software reproducibility softwareLizenzMotivation repository Abstract Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts. We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing. We then discuss its implementation in the open-source AiiDA platform (http://www.aiida.net), that has been tuned first to the demands of computational materials science. AiiDA’s design is based on directed acyclic graphs to track the provenance of data and calculations, and ensure preservation and searchability. Remote computational resources are managed transparently, and automation is coupled with data storage to ensure reproducibility. Last, complex sequences of calculations can be encoded into scientific workflows. We believe that AiiDA’s design and its sharing capabilities will encourage the creation of social ecosystems to disseminate codes, data, and scientific workflows.