Date: 17 February 2026

Time: 15:00 CET

Registration

Abstract

Reproducible analysis pipelines sound great in theory, but what does that look like in the life of a busy researcher doing biomolecular system analysis with a “quick and dirty” script on their laptop computer? In this webinar, we walk you through how a bit of structure and version control can make everyday work easier to repeat, share, and build on.

Using a simple molecular dynamics (MD) analysis as a case study, we will show how to go from a one-off script to an organized reproducible collaborative project: tracking changes with git, updating the README as the workflow evolves, and handling common situations like “I found a bug, now what?” through issues and pull requests. Along the way, the session will introduce the CodeRefinery project (https://coderefinery.org/) and give a taste of other topics you can learn about in CodeRefinery workshops, such as recording software environments (for example with conda) and automated testing.

If you run command-line tools, write small scripts in any language (for example, simple bash scripts or Python code, perhaps using BioBBs), or maintain workflows and pipelines, for example, for MD analysis, attend and learn how lightweight research software engineering habits can directly support reproducible workflows, results and publications.

Presenters

Samantha Wittke joined CSC – IT Center for Science, Finland, in 2021 from a scientific background in geoecology and geoinformation technology. The majority of her work is around supporting researchers on their journey into scientific computing as well as supercomputing by providing and coordinating user support and training activities. Since 2019, she is part of CodeRefinery where she has been co-teaching “good enough” practices of “findable, accessible, interoperable and reusable” (FAIR) research software development for researchers and co-organising workshops focusing on this topic. Since 2025 she is leading the project. In 2022, she became a board member of the Nordic Research Software Engineer (RSE) association and is an active member of the RSE community. As a side project, Samantha is also working on a Ph.D. at Aalto University and the Finnish Geospatial Research Institute on the topic of applications of remote sensing time series.

 

 

Ina Pöhner holds a Ph.D. with focus on computational drug discovery from Heidelberg University and is currently a research team lead at the University of Eastern Finland. Her work focuses on computer‑aided and AI‑driven drug discovery, combining biomolecular modelling and simulations with data‑intensive automation in daily research practice. She has several years of experience developing large‑scale virtual screening workflows and research software in high‑performance computing environments, and a long‑standing interest in FAIR data and reproducible research. Since 2025, she has contributed to CodeRefinery as a lesson contributor and co‑instructor. In this webinar, she brings the perspective of a domain scientist applying lightweight research software engineering practices to her biomolecular simulation workflows.

 

Bluesky: https://bsky.app/profile/coderefinery.org

LinkedIn: https://www.linkedin.com/company/coderefinery-research-software-development/