SeQuant Goes Multireference: What This Can Teach Us About Reusable Library Design
Speaker: Robert Adam
Affiliation: University of Stuttgart
Type: Short talk
Abstract
Community adoption is the defining metric of success for reusable libraries, yet it remains the most formidable challenge for developers. This is particularly true if adopters work outside the maintainer’s immediate area of research. We encountered this difficulty first-hand while integrating SeQuant, an open-source automation framework for method development in many-body physics and quantum chemistry, into our development workflow for methods based on internally-contracted multireference coupled cluster (icMRCC) theory. Previously, SeQuant had been used for single-reference methods only. Unsurprisingly, several technical challenges emerged when applying it to icMRCC methods. Particularly, in functions related to symbolic spin-integration and subsequent transformation into a biorthogonal basis as well as the ones related to expression canonicalization. To get everything working we had to get involved in SeQuant development and contribute several changes aimed at generalizing those routines. With this, we made SeQuant compatible with icMRCC theory and lowered the barrier for further community adoption. In this talk, we will recapitulate our most significant contributions to SeQuant. We will illustrate our experience from the adopters’ point of view and evaluate what has and what could have been done during initial SeQuant development to pave the way for such extensions. Overall, we will distill a set of guidelines for the development of reusable libraries that we believe promote extensibility, the foundation of a thriving collaborative community.