From Quick Script to Reproducible Workflow: Small Research Software Engineering Habits, Big Impact

BioExcel webinar 17.02.2026AbstractReproducible 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.