The rapid development of quantum chemical methods over the past decades has led to a rich ecosystem of software packages, both open-source and commercial. However, this progress has also resulted in a significant duplication of effort, with many implementations re-deriving and re-implementing similar algorithms and data structures. This situation poses long-term challenges in terms of code maintenance, reproducibility, and sustainability.

A recent call to action within the quantum chemistry community has emphasized the need to prioritize the development of reusable, rigorously tested software libraries (J. Chem. Phys. 159, 180901 (2023)). Such reusable libraries have the potential to significantly reduce maintenance costs, improve software reliability, and accelerate scientific innovation by allowing researchers to focus on methodological advances rather than low-level reimplementation.

The ReLibQC workshop series was initiated in response to this call. Its primary goal is to catalyze in-depth discussions within the quantum chemistry community on the design, implementation, and long-term governance of reusable libraries. By fostering interactions between developers working on different codes and infrastructures, the workshop aims to enable the emergence of new collaborative efforts that can reshape how quantum chemistry software is developed and maintained.

ReLibQC workshops are explicitly designed to promote discussion, exchange of experience, and networking rather than formal presentation of finished results. We welcome anyone interested in quantum chemistry software development to participate — from seasoned senior developers of established packages to advanced graduate students and postdoctoral researchers with experience in scientific software development.

Previous edditions

  • ReLibQC 2025 — Majvik Conference Center, Finland (June 29 – July 3, 2025)