AiiDA: Automated Interactive Infrastructure and Database for Computational Science

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.Comment: 30 pages, 7 figure

Big-Data-Driven Materials Science and its FAIR Data Infrastructure

This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an all-embracing sharing, an efficient data infrastructure, and the rich ecosystem of computer codes used in the community are of critical importance. For shaping this forth paradigm and contributing to the development or discovery of improved and novel materials, data must be what is now called FAIR -- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets the stage for advances of methods from artificial intelligence that operate on large data sets to find trends and patterns that cannot be obtained from individual calculations and not even directly from high-throughput studies. Recent progress is reviewed and demonstrated, and the chapter is concluded by a forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer 2018/201

Influence of input climatic data on simulations of annual energy needs of a building: energyplus and WRF modeling for a case study in Rome (Italy)

The simulation of the energy consumptions in an hourly regime is necessary in order to perform calculations on residential buildings of particular relevance for volume or for architectural features. In such cases, the simplified methodology provided by the regulations may be inadequate, and the use of software like EnergyPlus is needed. To obtain reliable results, usually, significant time is spent on the meticulous insertion of the geometrical inputs of the building, together with the properties of the envelope materials and systems. Less attention is paid to the climate database. The databases available on the EnergyPlus website refer to airports located in rural areas near major cities. If the building to be simulated is located in a metropolitan area, it may be affected by the local heat island, and the database used as input to the software should take this phenomenon into account. To this end, it is useful to use a meteorological model such as the Weather Research and Forecasting (WRF) model to construct an appropriate input climate file. A case study based on a building located in the city center of Rome (Italy) shows that, if the climatic forcing linked to the heat island is not considered, the estimated consumption due to the cooling is underestimated by 35–50%. In particular, the analysis and the seasonal comparison between the energy needs of the building simulated by EnergyPlus, with the climatic inputs related to two airports in the rural area of Rome and with the inputs provided by the WRF model related to the center of Rome, show discrepancies of about (i) WRF vs. Fiumicino (FCO): Δ = −3.48% for heating, Δ = 49.25% for cooling; (ii) WRF vs. Ciampino (CIA): Δ = −7.38% for heating, Δ = +35.52% for cooling