Search

Software is a central component of academic research and the scientific infrastructure and is devel-oped and used in all HZDR institutes. In this regulation, software refers to all forms of program code (e.g. source code together with associated documentation) and executable programs generated from it, which are developed, made available and passed on within the scope of activities at the HZDR. The development of software is an integral part of modern publication contexts consisting of written publica-tions, data sets and software.  The policy covers the software life cycle, from software development and documentation to the transfer and maintenance of the software. The regulation is intended to support the establishment of modern software engineering methods at the HZDR, which enable high standards in software de-velopment, software quality and management. This professionalization will achieve greater sustain-ability and promote good scientific practice in terms of the verifiability and reproducibility of research results.

In recent years, density functional theory (DFT) has revolutionzed simulations in the domain of warm dense matter (WDM) which focuses on unraveling behavior of matter in fusion reactor, planetary interiors and other areas of high energy physics. The success of DFT relies on accurate approximations of the exchange-correlation (XC) effects based on exact quantum monte carlo (QMC) results. In this contribution, we summarize our recent work toward improving XC at finite temperatures, which is called thermal PBE[1] and incorporting the improvements in LIBXC[2], a library widely used in the material science community. We highlight the software engineering challenges in the field of high performance computing including: (i) deployment of continuous integration (CI) using Gitlab runners, (ii) incorporating containers for CI and reproducibility and (iii) refactoring strategies. We also highlight the importance of research software engineering (RSE) for validating accurate utilization of community high-performance-computing codes. References [1] https://doi.org/10.48550/arXiv.2308.03319 [2] https://doi.org/10.1016/j.softx.2017.11.002

Helmholtz Federated IT Services (HIFIS, see hifis.net) is a joint platform in which most of the research centres in the Helmholtz Association collaborate. HIFIS offers cloud and fundamental backbone services free of charge to scientists in Helmholtz and their partners. A special focus is put on Research Software Engineering with consulting, trainings and community building. One cloud service, which is of particular interesting in terms of DevOps, is a GitLab service called "the Helmholtz Codebase" - a self-hosted free tier of the popular software project management and DevOps platform. By applying DevOps best practices in combination with a high level of automation we observed three major gains: We were able to shrink the downtimes to almost zero and establish a release cycle that is quite close to the one that GitLab Inc. achieves themselves, whilst scaling the service up. With several thousand satisfied scientific users, Helmholtz Codebase has become quite successful. It is a great example for illustrating the transition from a local service bound to one centre to a distributed service accessible by everyone in the Helmholtz Association.

Helmholtz Federated IT Services (HIFIS, see hifis.net) is a joint platform in which most of the research centres in the Helmholtz Association collaborate. HIFIS offers cloud and fundamental backbone services free of charge to scientists in Helmholtz and their partners. A special focus is put on Research Software Engineering with consulting, trainings and community building. One cloud service, which is of particular interesting in terms of DevOps, is a GitLab service called "the Helmholtz Codebase" - a self-hosted free tier of the popular software project management and DevOps platform. By applying DevOps best practices in combination with a high level of automation we observed three major gains: We were able to shrink the downtimes to almost zero and establish a release cycle that is quite close to the one that GitLab Inc. achieves themselves, whilst scaling the service up. With several thousand satisfied scientific users, Helmholtz Codebase has become quite successful. It is a great example for illustrating the transition from a local service bound to one centre to a distributed service accessible by everyone in the Helmholtz Association.

Helmholtz Federated IT Services (HIFIS, see hifis.net) is a joint platform in which most of the research centres in the Helmholtz Association collaborate. HIFIS offers cloud and fundamental backbone services free of charge to scientists in Helmholtz and their partners. A special focus is put on Research Software Engineering with consulting, trainings and community building. One cloud service, which is of particular interesting in terms of DevOps, is a GitLab service called "the Helmholtz Codebase" - a self-hosted free tier of the popular software project management and DevOps platform. By applying DevOps best practices in combination with a high level of automation we observed three major gains: We were able to shrink the downtimes to almost zero and establish a release cycle that is quite close to the one that GitLab Inc. achieves themselves, whilst scaling the service up. With several thousand satisfied scientific users, Helmholtz Codebase has become quite successful. It is a great example for illustrating the transition from a local service bound to one centre to a distributed service accessible by everyone in the Helmholtz Association.

This Ansible Role provides a basic setup for services based on GitLab Omnibus.

Ansible role to configure GitLab Omnibus installation.

An Ansible role to set up HAProxy to be used as a load balancer in a high availability and scalability context.

An Ansible role to set up multiple Redis instances to be used as caching servers in a High Availability and Scalability context.

HIFIS Software Services' mission is to empower scientists of any domain to implement and to perpetuate modern scientific software development principles in order to make research software engineering more sustainable. The website of the platform is built using the static site generator Jekyll and available via https://software.hifis.net.