Talk at Electronic Structure Software Development meeting

I was invited to give a talk at a CECAM workshop on “Electronic Structure Software Development: Best Practices and Tools,” held in Lausanne, Switzerland. Although my personal software development experience hasn’t focused on electronic structure, the organizers were interested in getting perspectives from experienced scientific software developers from other areas of computational chemistry.

I wanted to bring some ideas that were generally relevant to programming, and specifically relevant to best practices, so I combined my experience with OpenPathSampling and with Open Free Energy and talked about what I refer to as “campaign-scale” software: that is, software that involves coordinating many individual simulations into one larger calculation. Both OpenPathSampling and Open Free Energy are examples of this, where many individual molecules dynamics trajectories are combined to obtain the scientific result.

Note: Slides don't work very well in mobile browsers (at least, not yet!)