Use all the codes! Enabling portable researchers

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.

References:

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
3. https://github.com/wmd-group/kgrid
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).