blog

I was recently asked online why I bother at all with writing open source chemistry software. It’s a good, important question for myself and my career.

I believe in working smarter and harder. One of my Ph.D. advisors said “a day in the library saves a month in lab.”

I believe a day (or a week) designing a smarter, better tool, can save a month or a year of effort.

I do a lot of computational chemistry. My Ph.D. dissertation involved the use of some 6-7 different computational packages, all with different input syntax and output files. And of course, in the end, I needed to draw molecules and visualize my results for publications and presentations.

Out of this came my effort with Open Babel. I helped write a project which automates my use of different software pacakges and “speaks many languages” of chemistry. It also helped analyze my results. It probably saved me many months of effort — some projects during my dissertation would not have been possible without my work on Open Babel. I learned to work smarter.

I have recently been working on a new project called Avogadro. I’ll write about it a bit more over the coming weeks.

Avogadro is a visualization and editing tool. It’s extremely easy to use, which means I can work faster designing new molecules and materials. It uses Open Babel, so it links with multiple computational packages. And it’s both open and extensible, which means it’s easy for people to add more in the future.

I think one proof of that last point is that we use the same interfaces to add features and rendering options that everyone else would. Everything is a plugin. Several students worked on new projects over the summer, partly through Google Summer of Code and were able to add useful projects in hours and days and weeks.

Moreover, we make it possible to get “under the hood” for experts. We intend to add scripting and other advanced features, which let myself (or others) get out information which has not been easy or possible in other tools.

We work smarter and harder. The question at the end of the day is how we can get our research accomplished. If my research requires a better tool to get that done, my group should spend some effort to develop that tool.