期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 188, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2020.110165
关键词
Web platform; Scientific workflows; Simulations; Data management; Provenance; FAIR data
资金
- MARVEL National Centre for Competency in Research - Swiss National Science Foundation [51NF40-182892]
- European Centre of Excellence MaX Materials design at the Exascale [824143]
- MaGic project of the European Research Council [666983]
- swissuniversities P-5 Materials Cloud [182-008]
- MARKETPLACE H2020 project [760173]
- INTERSECT H2020 project [814487]
- EMMC H2020 project [723867]
- OSSCAR project (EPFL Open Science Fund)
- Swiss National Science Foundation [172527]
- PRACE [2016153543, 2016163963]
- Swiss Platform for Advanced Scientific Computing PASC
- European Research Council (ERC) [666983] Funding Source: European Research Council (ERC)
Cloud platforms are key for executing tasks directly from web browsers. Research software developed by scientists with limited UI design experience can be difficult for novices to install and use. AiiDAlab enables computational scientists to package scientific workflows and computational environments for sharing with collaborators and peers.
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research software difficult to install and use for novices. When combined with the increasing complexity of scientific workflows (involving many steps and software packages), setting up a computational research environment becomes a major entry barrier. AiiDAlab is a web platform that enables computational scientists to package scientific workflows and computational environments and share them with their collaborators and peers. By leveraging the AiiDA workflow manager and its plugin ecosystem, developers get access to a growing range of simulation codes through a python API, coupled with automatic provenance tracking of simulations for full reproducibility. Computational workflows can be bundled together with user-friendly graphical interfaces and made available through the AiiDAlab app store. Being fully compatible with open-science principles, AiiDAlab provides a complete infrastructure for automated workflows and provenance tracking, where incorporating new capabilities becomes intuitive, requiring only Python knowledge.
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