How to write your workflow: Lessons I learned when writing the koopmans package

by Dr Edward Linscott (PSI/LMS)

Wednesday 12 Mar 2025, 15:00 → 16:00 Europe/Zurich

OVGA/200

Over the past five years, I have developed koopmans [1], a package for running Koopmans spectral functional calculations. What started off as a simple python script is now a fully-fledged package ­— and most recently, it has become even more powerful with an interface to the AiiDA workflow manager [2]. As this package has grown — and especially during the process of making the code AiiDA-compatible — I've learned a lot about good (and bad) design choices when it comes to automated electronic structure workflows. In this talk, I will give a brief history of the koopmans code and describe what was necessary to interface it with AiiDA. I will explore the Common Workflow Language as inspiration for good workflow design and describe how I am refactoring koopmans in response. Finally, I will try to distil some key guiding principles that are relevant whether you're writing a simple script to automate a calculation or if you're a seasoned AiiDA veteran.

[1] koopmans-functionals.org
[2] aiida.net