Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project

TL;DR

The HANDE project is an open-source quantum Monte Carlo software that emphasizes collaborative development, training, and communication strategies to advance scientific computing in quantum chemistry.

Contribution

This paper details the development process, training approaches, and organizational structure of the HANDE open-source scientific software project.

Findings

Effective collaborative development practices for scientific software.

Training strategies for new contributors in open-source projects.

Hierarchical communication structures facilitate project growth.

Abstract

The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communication