CRYSTALpytools: A Python infrastructure for the Crystal code

CRYSTALpytools is an open source Python project available on GitHub that implements a user-friendly interface to the Crystal code for quantum-mechanical condensed matter simulations. CRYSTALpytools provides functionalities to: i) write and read Crystal input and output files for a range of calculations (single-point, electronic structure, geometry optimization, harmonic and quasi-harmonic lattice dynamics, elastic tensor evaluation, topological analysis of the electron density, electron transport, and others); ii) extract relevant information; iii) create workflows; iv) post-process computed quantities, and v) plot results in a variety of styles for rapid and precise visual analysis. Furthermore, CRYSTALpytools allows the user to translate Crystal objects (the central data structure of the project) to and from the Structure and Atoms objects of the pymatgen and ASE libraries, respectively. These tools can be used to create, manipulate and visualise complicated structures and write them efficiently to Crystal input files. Jupyter Notebooks have also been developed for the less Python savvy users to guide them in the use of CRYSTALpytools through a user-friendly graphical interface with predefined workflows to complete different specific tasks

The first multi-model ensemble of regional climate simulations at kilometer-scale resolution, part I: Evaluation of precipitation

Here we present the first multi-model ensemble of regional climate simulations at kilometer-scale horizontal grid spacing over a decade long period. A total of 23 simulations run with a horizontal grid spacing of ∼ 3 km, driven by ERA-Interim reanalysis, and performed by 22 European research groups are analysed. Six different regional climate models (RCMs) are represented in the ensemble. The simulations are compared against available high-resolution precipitation observations and coarse resolution (∼ 12 km) RCMs with parameterized convection. The model simulations and observations are compared with respect to mean precipitation, precipitation intensity and frequency, and heavy precipitation on daily and hourly timescales in different seasons. The results show that kilometer-scale models produce a more realistic representation of precipitation than the coarse resolution RCMs. The most significant improvements are found for heavy precipitation and precipitation frequency on both daily and hourly time scales in the summer season. In general, kilometer-scale models tend to produce more intense precipitation and reduced wet-hour frequency compared to coarse resolution models. On average, the multi-model mean shows a reduction of bias from ∼ −40% at 12 km to ∼ −3% at 3 km for heavy hourly precipitation in summer. Furthermore, the uncertainty ranges i.e. the variability between the models for wet hour frequency is reduced by half with the use of kilometer-scale models. Although differences between the model simulations at the kilometer-scale and observations still exist, it is evident that these simulations are superior to the coarse-resolution RCM simulations in the representing precipitation in the present-day climate, and thus offer a promising way forward for investigations of climate and climate change at local to regional scales.Fil: Ban, Nikolina. Universidad de Innsbruck; AustriaFil: Caillaud, Cécile. Université de Toulouse; FranciaFil: Coppola, Erika. The Abdus Salam. International Centre for Theoretical Physics; Italia. The Abdus Salam; ItaliaFil: Pichelli, Emanuela. The Abdus Salam; Italia. The Abdus Salam. International Centre for Theoretical Physics; ItaliaFil: Sobolowski, Stefan. Norwegian Research Centre; NoruegaFil: Adinolfi, Marianna. Fondazione Centro Euro-Mediterraneo sui cambiamenti climatici; ItaliaFil: Ahrens, Bodo. Goethe Universitat Frankfurt; AlemaniaFil: Alias, Antoinette. Université de Toulouse; FranciaFil: Anders, Ivonne. German Climate Computing Center; AlemaniaFil: Bastin, Sophie. Universite Paris-Saclay;Fil: Belušić, Danijel. Swedish Meteorological and Hydrological Institute; SuizaFil: Berthou, Ségolène. Met Office Hadley Centre; Reino UnidoFil: Brisson, Erwan. Université de Toulouse; FranciaFil: Cardoso, Rita M.. Universidade Nova de Lisboa; PortugalFil: Chan, Steven C.. University of Newcastle; Reino UnidoFil: Christensen, Ole Bøssing. Danish Meteorological Institute; DinamarcaFil: Fernández, Jesús. Universidad de Cantabria; EspañaFil: Fita Borrell, Lluís. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Centro de Investigaciones del Mar y la Atmósfera. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones del Mar y la Atmósfera; Argentina. Instituto Franco-Argentino sobre Estudios del Clima y sus Impactos; ArgentinaFil: Frisius, Thomas. Helmholtz Gemeinschaft; AlemaniaFil: Gaparac, Goran. Croatia Control Ltd.; CroaciaFil: Giorgi, Filippo. The Abdus Salam. International Centre for Theoretical Physics; Italia. The Abdus Salam; ItaliaFil: Goergen, Klaus. Centre for High-Performance Scientific Computing in Terrestrial Systems; Alemania. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Haugen, Jan Erik. Norwegian Meteorological Institute; NoruegaFil: Hodnebrog, Øivind. Center for International Climate and Environmental Research-Oslo; NoruegaFil: Kartsios, Stergios. Aristotle University Of Thessaloniki; GreciaFil: Katragkou, Eleni. Aristotle University Of Thessaloniki; GreciaFil: Kendon, Elizabeth J.. Met Office Hadley Centre; Reino UnidoFil: Keuler, Klaus. Brandenburg University of Technology Cottbus-Senftenberg; AlemaniaFil: Lavin Gullon, Alvaro. Universidad de Cantabria; EspañaFil: Lenderink, Geert. Royal Netherlands Meteorological Institute; Países Bajo

Research needs in allergy: an EAACI position paper, in collaboration with EFA

Abstract In less than half a century, allergy, originally perceived as a rare disease, has become a major public health threat, today affecting the lives of more than 60 million people in Europe, and probably close to one billion worldwide, thereby heavily impacting the budgets of public health systems. More disturbingly, its prevalence and impact are on the rise, a development that has been associated with environmental and lifestyle changes accompanying the continuous process of urbanization and globalization. Therefore, there is an urgent need to prioritize and concert research efforts in the field of allergy, in order to achieve sustainable results on prevention, diagnosis and treatment of this most prevalent chronic disease of the 21 st century. The European Academy of Allergy and Clinical Immunology (EAACI) is the leading professional organization in the field of allergy, promoting excellence in clinical care, education, training and basic and translational research, all with the ultimate goal of improving the health of allergic patients. The European Federation of Allergy and Airways Diseases Patients' Associations (EFA) is a non-profit network of allergy, asthma and Chronic Obstructive Pulmonary Disorder (COPD) patients' organizations. In support of their missions, the present EAACI Position Paper, in collaboration with EFA, highlights the most important research needs in the field of allergy to serve as key recommendations for future research funding at the national and European levels. Although allergies may involve almost every organ of the body and an array of diverse external factors act as triggers, there are several common themes that need to be prioritized in research efforts. As in many other chronic diseases, effective prevention, curative treatment and accurate, rapid diagnosis represent major unmet needs. Detailed phenotyping/endotyping stands out as widely required in order to arrange or re-categorize clinical syndromes into more coherent, uniform and treatment-responsive groups. Research efforts to unveil the basic pathophysiologic pathways and mechanisms, thus leading to the comprehension and resolution of the pathophysiologic complexity of allergies will allow for the design of novel patient-oriented diagnostic and treatment protocols. Several allergic diseases require well-controlled epidemiological description and surveillance, using disease registries, pharmacoeconomic evaluation, as well as large biobanks. Additionally, there is a need for extensive studies to bring promising new biotechnological innovations, such as biological agents, vaccines of modified allergen molecules and engineered components for allergy diagnosis, closer to clinical practice. Finally, particular attention should be paid to the difficult-to-manage, precarious and costly severe disease forms and/or exacerbations. Nonetheless, currently arising treatments, mainly in the fields of immunotherapy and biologicals, hold great promise for targeted and causal management of allergic conditions. Active involvement of all stakeholders, including Patient Organizations and policy makers are necessary to achieve the aims emphasized herein

Spin current density functional theory of Weyl semimetals

International audienceWeyl fermions are massless solutions of the Dirac equation described by two-component (2c) complex spinors. Such elusive objects emerge as quasiparticles in so-called Weyl semi-metals (WSM). We discuss the generalization of the standard one-component density functional theory (DFT) to a 2c approach (the spin-current density functional theory, SCDFT), and its application to the practical quantum-mechanical description of WSMs through a self-consistent treatment of the spin-orbit coupling (SOC) and nonlocal Fock exchange. For hybrid exchange-correlation functionals in the local density approximation or generalized gradient approximation of the SCDFT, we use Levy's constrained search formalism to map specific blocks of the SCDFT potential to specific blocks of the one-electron density matrix, which allows for a straightforward comparison of SCDFT with DFT. We show how a three-dimensional doubly degenerate bulk Dirac node is present in the TaAs WSM in the absence of SOC, lying on the kx=0 mirror plane, which is split into two singly degenerate Weyl nodes off the mirror plane by the SOC. This breaking of the degeneracy and the corresponding splitting of the two Weyl nodes with opposite chirality offers a measurable way to assess different theories. We show how an SCDFT formulation is essential to a correct quantitative description of the electronic features of WSMs

Assessment of multiple daily precipitation statistics in ERA-Interim driven Med-CORDEX and EURO-CORDEX experiments against high resolution observations

We assess the statistics of different daily precipitation indices in ensembles of Med-CORDEX and EURO-CORDEX experiments at high resolution (grid spacing of ~0.11\ub0, or RCM11) and medium resolution (grid spacing of ~0.44\ub0, or RCM44) with regional climate models (RCMs) driven by the ERA-Interim reanalysis of observations for the period 1989\u20132008. The assessment is carried out by comparison with a set of high resolution observation datasets for nine European subregions. The statistics analyzed include quantitative metrics for mean precipitation, daily precipitation probability density functions (PDFs), daily precipitation intensity, frequency, 95th percentile and 95th percentile of dry spell length. We assess an ensemble including all Med-CORDEX and EURO-CORDEX models together and others including the Med-CORDEX and EURO-CORDEX separately. For the All Models ensembles, the RCM11 one shows a remarkable performance in reproducing the spatial patterns and seasonal cycle of mean precipitation over all regions, with a consistent and marked improvement compared to the RCM44 ensemble and the ERA-Interim reanalysis. A good consistency with observations by the RCM11 ensemble (and a substantial improvement compared to RCM44 and ERA-Interim) is found also for the daily precipitation PDFs, mean intensity and, to a lesser extent, the 95th percentile. A general improvement by the RCM11 models is also found when the data are upscaled and intercompared at the 0.44\ub0 and 1.5\ub0 resolutions. For some regions the RCM11 ensemble overestimates the occurrence of very high intensity events while for one region the models underestimate the occurrence of the most intense extremes. The RCM11 ensemble still shows a general tendency to underestimate the dry day frequency and 95th percentile of dry spell length over wetter regions, with only a marginal improvement compared to the lower resolution models. This indicates that the problem of the excessive production of low precipitation events found in many climate models persists also at relatively high resolutions, at least in wet climate regimes. Concerning the Med-CORDEX and EURO-CORDEX ensembles we find that their performance is of similar quality over the Mediterranean regions analyzed. Finally, we stress the need of consistent and quality checked fine scale observation datasets for the assessment of RCMs run at increasingly high horizontal resolutions

Scaling precipitation extremes with temperature in the Mediterranean: past climate assessment and projection in anthropogenic scenarios

International audienceIn this study we investigate the scaling of precipitation extremes with temperature in the Mediterranean region by assessing against observations the present day and future regional climate simulations performed in the frame of the HyMeX and MED-CORDEX programs. Over the 1979–2008 period, despite differences in quantitative precipitation simulation across the various models, the change in precipitation extremes with respect to temperature is robust and consistent. The spatial variability of the temperature–precipitation extremes relationship displays a hook shape across the Mediterranean, with negative slope at high temperatures and a slope following Clausius–Clapeyron (CC)-scaling at low temperatures. The temperature at which the slope of the temperature–precipitation extreme relation sharply changes (or temperature break), ranges from about 20 °C in the western Mediterranean to <10 °C in Greece. In addition, this slope is always negative in the arid regions of the Mediterranean. The scaling of the simulated precipitation extremes is insensitive to ocean–atmosphere coupling, while it depends very weakly on the resolution at high temperatures for short precipitation accumulation times. In future climate scenario simulations covering the 2070–2100 period, the temperature break shifts to higher temperatures by a value which is on average the mean regional temperature change due to global warming. The slope of the simulated future temperature–precipitation extremes relationship is close to CC-scaling at temperatures below the temperature break, while at high temperatures, the negative slope is close, but somewhat flatter or steeper, than in the current climate depending on the model. Overall, models predict more intense precipitation extremes in the future. Adjusting the temperature–precipitation extremes relationship in the present climate using the CC law and the temperature shift in the future allows the recovery of the temperature–precipitation extremes relationship in the future climate. This implies negligible regional changes of relative humidity in the future despite the large warming and drying over the Mediterranean. This suggests that the Mediterranean Sea is the primary source of moisture which counteracts the drying and warming impacts on relative humidity in parts of the Mediterranean region

Scaling precipitation extremes with temperature in the Mediterranean: past climate assessment and projection in anthropogenic scenarios

International audienceFuture climate change projections indicate that many temperature and precipitation extremes become more frequent and intense in a warmer climate on a global scale, and concomitantly the risks of severe impacts to society will increase, calling for proactive adaptation measures. In order to support the adaptation decision making process, information on climate extremes is especially needed on a regional to local scale including time scales from sub-seasons to decades