Conclusions and Outlook

The development of computational chemistry program packages with its heavy reliance on legacy code has so far rarely included the infrastructure to develop a data standard suitable for sharing data with the wider community, input specification, workflow transparency and reproducibility, as well as analysis and visualization of the outputs. Such an infrastructure should generally be a shared resource, and one that is open so that it can live beyond a single project, company or research group. It is necessary for the developers of the different parts of the solution to communicate more effectively, and enhance the pathways for getting data in and out of each step. Ultimately, the entire workflow needs to use appropriate data standards, and feature validation/peer review to ensure that each code agrees on the form, units, and conventions used. 
In this paper, we have demonstrated the utility and potential of a web-based end-to-end software platform to enable automation, transparency, and data-centric research in quantum chemistry along these very lines. The software platform, data, and metadata described have been developed, released, and disseminated under permissive OSI-approved open source licenses. The embrace of open development practices allows this work to be extended in future projects and use cases. The codes feature a modular design to optimize the ease with which its elements can be reused. We have engaged the community – and will continue to do so – to help develop standards, workflows, and working solutions that showcase what can be achieved by combining modern web browser and data server technology. This is at the core of the projects described, and underpins the necessary improvements to better disseminate research. The use of web standards and technologies makes the research more accessible, moving beyond static images to interactive web visualization, web platforms, and snapshots of data that can be interactively queried built on community efforts such as Binder.
As a community it is important to embrace open source, open data, open standards, and open access to reproducible research.

Acknowledgements