Over at Computational chemistry highlights, an interesting post and subsequent discussion has appeared: http://www.compchemhighlights.org/2016/04/reproducibility-in-density-functional.html

The analysis in the article (http://doi.org/10.1126/science.aad3000 ) was surprisingly optimistic in terms of what I would call the ability of software codes to reproduce well defined problems. The discussion highlighted the difficulty in easily reproducing these results, given that the data in the supporting information would not easily allow anyone to re-run the reported analysis for eg select software codes or indeed new codes. It is a fact of modern software that the workflow for a typical problem in e.g. computational chemistry can be highly complex, requiring creating/testing of many input files, and analysis of complex output files. This workflow itself needs to made more reproducible. This I think is an artform still in its infancy. The answer probably lies in ensuring that data repositories (more generally research objects) are enhanced to ensure that the contents they hold is properly FAIR (findable, accessible, interoperable and re-usable).