Scientific Unit Testing Dave Steffen, Ph.D. Software Lead in Physics which is relevant dsteffen@scitec.com www.scitec.com 1If I have seen further than others, it is by standing upon the shoulders Limit tests to the code in question 26Reproducibility (handling nondeterministic results) Most scientific experiments have measurement error or noise. Interference from the environment: noisy signals correct Unit tests attempt to show !C Confidence in C tracks thoroughness of tests A.K.A "The Scientific Method" 42Acknowledgements Kris Jusiak, Quantlab Financial Check out his C++20 macro-free unit

1 SCIENCE PASSION TECHNOLOGY Introduction to Scientific Writing 01 Structure of Scientific Papers Matthias Boehm Graz University of Technology, Austria Institute of Interactive Systems and Data Science Engineering BMK endowed chair for Data Management Last update: Oct 23, 2021 2 706.015 Introduction to Scientific Writing – 01 Introduction and Overview Matthias Boehm, Graz University of Technology, WS 2020/21  Changes in WS20/21, now max constraints  Introduction to Scientific Writing ISDS Group Boehm 40/40 3 706.015 Introduction to Scientific Writing – 01 Introduction and Overview Matthias Boehm, Graz

1 SCIENCE PASSION TECHNOLOGY Introduction to Scientific Writing 02 Scientific Reading and Writing Matthias Boehm Graz University of Technology, Austria Institute of Interactive Systems and Data Science endowed chair for Data Management Last update: Nov 04, 2021 2 706.015 Introduction to Scientific Writing – 02 Scientific Reading and Writing Matthias Boehm, Graz University of Technology, WS 2021/22 Announcements/Org WS20/21, now max constraints  Introduction to Scientific Writing ISDS Group Boehm 39/40 3 706.015 Introduction to Scientific Writing – 02 Scientific Reading and Writing Matthias Boehm, Graz University

1 SCIENCE PASSION TECHNOLOGY Introduction to Scientific Writing 03 Experiments & Reproducibility Matthias Boehm Graz University of Technology, Austria Institute of Interactive Systems and Data Science Engineering BMK endowed chair for Data Management Last update: Nov 11, 2021 2 706.015 Introduction to Scientific Writing – 03 Experiments & Reproducibility Matthias Boehm, Graz University of Technology, WS 2021/22 now max constraints  Introduction to Scientific Writing  #3 Timeline  Nov 11: project selection via email to m.boehm@tugraz.at (11.59pm) subject: [Scientific Writing] Project Selection  Dec 23:

Multiplication 16 Matrix multiplication is almost the fundamental compute unit for many modern scientific computation, it is also a classic performance improvement problem to solve. Example: Feedforward Multiplication 17 Matrix multiplication is almost the fundamental compute unit for many modern scientific computation, it is also a classic performance improvement problem to solve. Example: Feedforward Multiplication 18 Matrix multiplication is almost the fundamental compute unit for many modern scientific computation, it is also a classic performance improvement problem to solve. Example: Feedforward

Implementations are discussed with performance results. Relevance C++ is making inroads into HPC / Scientific Computing, a field traditionally dominated by C and Fortran. With all the developments in modern is interesting to explore what C++ can offer for lower level performance critical operations. Scientific computing is an interesting test cases since many algorithms are fairly regular and therefore should mechanisms in modern C++, as well as through Kokkos and Sycl. Discussion An important corner of scientific computing is concerned with sparse matrices, in particular so- called ‘stencil’ operations on large

production of goods and services could presage an era of peace and plenty. The capacity to accelerate scientific research could result in cures for disease and solutions for climate change and resource shortages USA federal agencies USA National Laboratories – 1/25 Partnering on Nuclear, Cybersecurity, & Scientific Breakthroughs Education / Government / Research AI Adoption = Rising Priority77 Source: NVIDIA Stanford HAI (4/25); USA Food & Drug Administration, ‘FDA Announces Completion of First AI-Assisted Scientific Review Pilot and Aggressive Agency-Wide AI Rollout Timeline’ (5/25); NITRD.gov (5/25) New AI-Enabled

Self-driving cars Agriculture Smart cities, surveillance Delivery Taxi Food tech HoReCa Scientific datasets Scientific datasets Genomics Particle physics Astronomy & astrophysics Econometrics ML feature

Self-driving cars Agriculture Smart cities, surveillance Delivery Taxi Food tech HoReCa Scientific datasets Scientific datasets Genomics Particle physics Astronomy & astrophysics Econometrics ML feature

from Python Required packages ● Sqlite3 ○ Access SQLite databases ● NumPy/SciPy ○ Numerical scientific computing ● MatPlotLib ○ Comprehensive 2D plotting 13 Using SQLite Result File from Python helps with tatistical modeling: Linear models, GLMs, among others. ● Scikits is a statistical and scientific computing package -- notably smoothing, optimization and machine learning. ● PyMC is for your