In the last decades, the operation, maintenance and administration of Earth System Models (ESMs) have become substantially more complex due to the increasing number of available models, coupling approaches and versions, and the need of tuning for different scales and configurations. Another factor contributing to the complexity of operation is the requirement to run the models on different High Performance Computing (HPC) platforms. In this context, configuration tools, workflow managers and ESM-oriented scripting tools have become essential for administrating, distributing and operating ESMs, across research groups, institutions and members of international projects, while still ensuring simulation reproducibility. ESM-Tools is an open-source software infrastructure and configuration tool that tackles these challenges associated with the operation of ESMs. ESM-Tools enables seamlessly building and running ESMs across different HPCs in a reproducible manner. Most importantly, it is used by model developers to distribute standard simulation configurations, so that the user can effortlessly run these predefined simulations while retaining the flexibility to modify only the parameters that align with their specific needs. This lowers the technical threshold for new model users and makes the ESMs more accessible. The source-code consists of an HPC- and model-agnostic Python back-end, and a set of model- and HPC-specific configuration YAML files. In this way, adding a new model, coupled model or HPC is just a matter of writing new configuration YAML files. The configuration files are highly modularized which allows for their reutilization in new setups (e.g. new components are added, while some existing component configurations are reused). Configuration conflicts between the different files are resolved hierarchically accordingly to their configuration category, giving priority to model- and simulation-specific configurations. ESM-Tools also provides basic workflow-management capabilities which allow for plugging in preprocessing and postprocessing tasks and running offline coupled models. The tasks of the ESM-Tools workflow can be reorganized, new tasks can be included, and single tasks can be executed independently, allowing for its integration in more advance workflow manager software if required. Among other coupled Earth System Models, ESM-Tools is currently used to manage and distribute the OpenIFS-based Climate Models AWI-CM3 (FESOM2 + OpenIFS, developed at AWI) and FOCI-OpenIFS (NEMO4 + OpenIFS43r3, developed at GEOMAR, running ORCA05 and ORCA12 in coupled mode with OASIS3-MCT5.0), as well as the AWI-ESM family of models (ECHAM6 + FESOM2). HPCs supported include those of the DKRZ (Hamburg, Germany), Jülich Supercomputing Center (Jülich, Germany), HLRN (Berlin and Göttingen, Germany), and the IBS Center for Climate Physics (Busan, South Korea), with plans to support LUMI (Kajaani, Finland) and desktop distributions (for educational purposes). In this contribution we will introduce ESM-Tools and the design choices behind ESM-Tools architecture. Additionally, we will discuss the advantages of such a modular system, and address the challenges associated with its usability and maintainability resulting from these design choices and our mitigation strategies.

By Michelle Barker, Leyla Jael Castro, Bernadette Fritzsch, Daniel S. Katz, Carlos Martinez-Ortiz, Anna Niehues, Alexander Struck, Qian Zhang [This blog past has been cross-posted by the Software Sustainability Institute, Netherlands eScience Center, and others.] The FAIR for Research Software (FAIR4RS) Principles aim to promote and encourage the findability, accessibility, interoperability, and reusability (FAIR) of research software.

Research data and software are widely accepted as an outcome of scientific work. However, in comparison to text-based publications, there is not yet an established process to assess and evaluate quality of research data and research software publications. This paper presents an attempt to fill this gap. Initiated by the Working Group Open Science of the Helmholtz Association the Task Group Helmholtz Quality Indicators for Data and Software Publications currently develops a quality indicator for research data and research software publications to be used within the Association. This report summarizes the vision of the group of what all contributes to such an indicator. The proposed approach relies on generic well-established concepts for quality criteria, such as the FAIR Principles and the COBIT Maturity Model. It does - on purpose - not limit itself to technical implementation possibilities to avoid using an existing metric for a new purpose. The intention of this paper is to share the current state for further discussion with all stakeholders, particularly with other groups also working on similar metrics but also with entities that use the metrics.

AbstractThe Digital Earth project aims at a strong interrelation between Data and Earth Science and a step-change in implementing data science methods within Earth science research. During the project, the progress of interdisciplinary collaboration and adoption of data science methods has been measured and assessed with the goal to trace the success of the project. This chapter provides the set-up of this evaluation and the results from two online questionnaires that were held after the start and before the end of the project.

Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin.

Abstract. In this paper, recent software project management tools and their possibleadvantages, disadvantages, and possible limitations will be discussed, withrespect to their application in scientific projects in geoscience and climate science.

In Geosciences – like in most other communities – scientific work strongly depends on software. For big data analysis, existing (closed or open source) program packages are often mixed with newly developed codes. Different versions of software components and varying configurations can influence the result of data analysis. This often makes reproducibility of results and reuse of codes very difficult. Policies for publication and documentation of used and newly developed software, along with best practices, can help tackle this problem. Within the Helmholtz Association a Task Group “Access to and Re-use of scientific software” was implemented by the Open Science Working Group in 2016. The aim of the Task Group is to foster the discussion about scientific software in the Open Science context and to formulate recommendations for the production and publication of scientific software, ensuring open access to it. As a first step, a workshop gathered interested scientists from institutions across Germany. The workshop brought together various existing initiatives from different scientific communities to analyse current problems, share established best practices and come up with possible solutions. The subjects in the working groups covered a broad range of themes, including technical infrastructures, standards and quality assurance, citation of software and reproducibility. Initial recommendations are presented and discussed in the talk. They are the foundation for further discussions in the Helmholtz Association and the Priority Initiative “Digital Information” of the Alliance of Science Organisations in Germany. The talk aims to inform about the activities and to link with other initiatives on the national or international level.

Scientific software takes on an increasingly prominent role in research. In particular in the sciences software has become an indispensable element in the research process. The way we handle software has a significant influence on the quality of research results, their traceability and reproducibility. In order to strengthen the recognition of scientific results achieved by software and to improve its visibility, the scientific community is actively working on concepts and solutions enabling researchers to publish software, cite it and be credited for it. For software to be a valuable and citeable contribution to science, the publication of scientific software must meet the quality criteria of the scientific discourse. As with data publication, defined processes and persistent identifiers should be used to make the results of research reproducible. Also, the specific needs of research have to be addressed and joined with experience gained in the field of development of free and open source software. A common understanding of handling scientific software with defined processes must be developed jointly. These processes have to address questions regarding quality assurance, versioning and documentation, traceability, reproducibility and reusability. Furthermore, the archiving of source code and executables, the use of persistent identifiers, and metrics measuring productivity, impact, and recognition have to be addressed. Especially when looking at software in the context of scientific publications only insufficient solutions exist to date. Even though it is possible to mint DOIs to identify archived source code copies, quality ensured by reviews is not addressed properly. But deserving credit for a software publication requires measures assessing the value of the published software. Subjectspecific reviews paired with softwarespecific expertise would open up new possibilities leveraging interdisciplinarity and the interplay of complementary scientific fields such as geosciences and computer science. Thus software publications and properly arranged reviews would foster the exchange in order to establish best practices from computer science in geosciences and to enhance subjectspecific software successively after its original publication.

Der Zugang zu D-Grid-Ressourcen ist derzeit auf eine zertifikatbasierte Authentifizierungsund Autorisierungsinfrastruktur beschrankt, in der nur EUGridPMA akkreditierte X.509 Zertifikate akzeptiert werden. Es hat sich aber gezeigt, dass dies fur weite Nutzerkreise eine sehr hohe Einstiegsschwelle bedeutet. Um diese herabzusenken, kann in portalbasierten Grids der Bezug und die Handhabung von Zertifikaten vom Portal im Namen des Nutzers ubernommen werden. Dazu wird ein Portal Delegation Verfahren eingesetzt, bei dem auf Knopfdruck ein kurzlebiges Zertifikat von einer Online CA bezogen werden kann, das dann sofort im Portal zur Verfugung steht. Fur eine differenzierte und feingranulare Autorisierung auf den Grid-Ressourcen konnen zusatzliche Attribute genutzt werden. Als Attribut-Quellen kommen Campus Attribute aus der Shibboleth Umgebung und Rollen aus einer virtuellen Organisation in Frage. Diese Attribute werden am Portal gesammelt und automatisch als SAML Assertion in ein Proxy-Zertifikat eingebettet. In dem Beitrag wird das Konzept vorgestellt und die Implementierung gezeigt.

Scientific software has become an indispensable commodity for the production, processing and analysis of empirical data but also for modelling and simulation of complex processes. Software has a significant influence on the quality of research results. For strengthening the recognition of the academic performance of scientific software development, for increasing its visibility and for promoting the reproducibility of research results, concepts for the publication of scientific software have to be developed, tested, evaluated, and then transferred into operations. For this, the publication and citability of scientific software have to fulfil scientific criteria by means of defined processes and the use of persistent identifiers, similar to data publications. The SciForge project is addressing these challenges. Based on interviews a blueprint for a scientific software publishing platform and a systematic implementation plan has been designed. In addition, the potential of journals, software repositories and persistent identifiers have been evaluated to improve the publication and dissemination of reusable software solutions. It is important that procedures for publishing software as well as methods and tools for software engineering are reflected in the architecture of the platform, in order to improve the quality of the software and the results of research. In addition, it is necessary to work continuously on improving specific conditions that promote the adoption and sustainable utilization of scientific software publications. Among others, this would include policies for the development and publication of scientific software in the institutions but also policies for establishing the necessary competencies and skills of scientists and IT personnel. To implement the concepts developed in SciForge a combined bottom-up / top-down approach is considered that will be implemented in parallel in different scientific domains, e.g. in earth sciences, climate research and the life sciences. Based on the developed blueprints a scientific software publishing platform will be iteratively implemented, tested, and evaluated. Thus the platform should be developed continuously on the basis of gained experiences and results. The platform services will be extended one by one corresponding to the requirements of the communities. Thus the implemented platform for the publication of scientific software can be improved and stabilized incrementally as a tool with software, science, publishing, and user oriented features.

Der Report des Helmholtz Open Science Workshops „Zugang zu und Nachnutzung von wissenschaftlicher Software“ #hgfos16 behandelt die Themen Standards und Qualitatssicherung; Reproduzierbarkeit; Lizenzierung und weitere rechtliche Aspekte; Zitation und Anerkennung; Sichtbarkeit und Modularitat; Geschaftsmodelle; Personal, Ausbildung, Karrierewege. Diese Themen sind eng miteinander verzahnt. Fur jeden Themenbereich werden jeweils die Relevanz, Fragestellungen, Herausforderungen, mogliche Losungsansatze und Handlungsempfehlungen betrachtet.