Talk on Tuesday at 13:30

Use all the codes! Enabling portable researchers

Adam J. Jackson
STFC Rutherford Appleton Laboratory, UK

Slides (pdf)

Researchers today have access to a great range of software for atomistic modelling. There has been some success in reproducibility across different academic codes, [1] and in practice research groups appear to choose their tools based on familiarity, performance, licensing, and the availability of specific advanced features. As a result, an aspiring researcher may find themselves expected to work with a range of codes even for similar problems. An effective coping strategy is to use existing frameworks when implementing everyday tools, [2,3] tedious processes [4] or novel methods. [5] Writing parsers is not the most exciting part of the research process and benefits from community input. In this talk we consider some use-cases for generic tools and the differing challenges of interfacing ASE with VASP and CASTEP, two ab initio codes with similar functionality yet very different user interfaces.

  1. K. Lejaeghere et al., Science 351, aad3000 (2016). doi:10.1126/science.aad3000
  2. A. M. Ganose et al., J. Open Source Softw. 3, 717 (2018). doi:10.21105/joss.00717
  4. A. J. Jackson et al., J. Open Source Softw. 3, 773 (2018). doi:10.21105/joss.00773
  5. D. Packwood et al., J. Chem. Phys. 144, 164109 (2016).