Portal/TA2
Task area 2: Scientific Computing
Mission
Scientific computing is a cross-disciplinary topic intersecting applied mathematics and computational sciences and engineering (CSE), as well as other scientific areas involving numerical computations, like digital humanities or computational medicine. The principal data types involved are fixed-precision real numbers, which are prone to round-off errors during computation. Beyond the data types found in engineering, such as input/output data of numerical software, in computational mathematics, and specifically in scientific computing, algorithms themselves, as well as their implementations, procedural data, and metadata descriptions, are considered research data.
TA2 will focus on establishing knowledge graphs of numerical algorithms and on building open interfaces for their seamless interconnection in scientific computations. A benchmark framework will employ both to asses performance on a collection of reference data sets from a corresponding area of application while following standardized workflows identified in collaboration with TA4 and other consortia.
Ongoing initiatives
AlgoData
Our goal is to establish a knowledge graph of numerical algorithms, which interlinks those algorithms with the addressed mathematical problems and associated research data such as journal papers or implementing software packages. As often many variations of es-
sentially the same numerical algorithm are discussed in the literature, an editorial board of domain experts will define the individual algorithm items in the database. The interlinking with the associated data, however, is carried out semi-automatically, using various data sources such as text-mining or metadata search in other databases and MaRDI services.
The measure improves the findability of research data associated with given numerical algorithms and allows non-experts, who need to solve numerical problems in their scientific work, to quickly gain an overview of available methods, their characteristics and implementations. Mathematicians in scientific computing are empowered to easily track the field’s progress by data on competing methods.
A stable version of a GUI querying this database is available here. A Beta version which reflects our latest state is available here. Please login using an ORCID account.
Open Interfaces
Our goal of this measure is to develop and establish open interface standards between numerical software packages that allow to seamlessly interconnect and exchange the models and algorithms realized by these packages in complex modeling or simulation workflows. Specifically, in this measure we realize such interfaces for discrete PDE models based on a reusable language-agnostic core API toolkit. Through a developer platform we assist other scientific computing communities with establishing open interface for their respective software stacks.
Model Order Reduction Benchmark (MORB) and its Ontology (MORBO)
MORB is a demonstrator of the benchmark framework outlined in the MaRDI proposal, and MORBO comprises and ontology and knowledge graph of all the benchmark problem data detailed in the MORWiki. For up-to-date information on MORB and MORBO, visit the corresponding page in the MORWiki.
Description and Design of FAIR CSE Workflows
As a part of this measure we have developed a workflow framework, namely MaRDIFlow, that abstracts the multi-layered components from FAIR computational experiments. Herein, each component will be characterized through an input/output description so that model, code, and data can be used interchangeably and, in the best case, redundantly. Examples and case studies implemented in the MaRDIFlow framework will be updated here soon.
Workshops
First MaRDI Workshop on Scientific Computing, 26-28 October 2022, Münster, Germany
Members
Current
Hendrik Kleikamp (WWU Münster)
Pavan Veluvali (MPI Magdeburg)
Former
Interns and Student Assistants
Alexander Stage
Job openings
- Research Software Engineer at WWU Münster to work on the Open Interfaces measure
- 2 Student Assistants at MPI Magdeburg to help with expanding MORBO and with compiling a database of all mathematical benchmark collections
