Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project

Authors

  • J. S. Spencer Department of Materials and Department of Physics, Imperial College London
  • N. S. Blunt University Chemical Laboratory, University of Cambridge
  • W. A. Vigor Department of Chemistry, Imperial College London
  • Fionn D. Malone Department of Physics, Imperial College London
  • W. M. C. Foulkes Department of Physics, Imperial College London
  • James J. Shepherd Department of Chemistry, Rice University
  • A. J. W. Thom University Chemical Laboratory, University of Cambridge

DOI:

https://doi.org/10.5334/jors.bw

Keywords:

software development, student training

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.

Author Biographies

J. S. Spencer, Department of Materials and Department of Physics, Imperial College London

Physics and Materials.  Computational Science Specialist.

N. S. Blunt, University Chemical Laboratory, University of Cambridge

Chemistry.  PhD student.

W. A. Vigor, Department of Chemistry, Imperial College London

Chemistry.  PhD student.

Fionn D. Malone, Department of Physics, Imperial College London

Physics.  PhD student.

W. M. C. Foulkes, Department of Physics, Imperial College London

Physics.  Professor.

James J. Shepherd, Department of Chemistry, Rice University

Chemistry.  Research Fellow.

A. J. W. Thom, University Chemical Laboratory, University of Cambridge

Chemistry.  Royal Society University Research Fellow.

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Published

2015-11-17

Issue

Vol. 3 No. 1 (2015)

Section

Issues in Research Software

Categories

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Copyright (c) 2015 The Author(s)

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