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

TBD

Open Interfaces

TBD

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

Peter Benner (MPI Magdeburg)

Jan Heiland (MPI Magdeburg)

Hendrik Kleikamp (WWU Münster)

Kathryn Lund (MPI Magdeburg)

Mario Ohlberger (WWU Münster)

Stephan Rave (WWU Münster)

Jens Saak (MPI Magdeburg)

Pavan Veluvali (MPI Magdeburg)

Frank Wübbeling (WWU Münster)

Former

Christian Himpe

Tim Mitchell

René Fritze

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