[kragen]

I agree!

Unfortunately we have a long way to go to make it easy to repeat the calculation that a novel structure is "a significantly better fit than existing modules, based on measured vs. predicted x-ray diffraction patterns". (If I run STEREOPOLE and it says the diffraction pattern from your new structure is a worse fit, is that because I'm running a different version of IDL? Maybe there's a bug in my FPU? Or the version of BLAS my copy of IDL is linked with? Or you're using a copy of STEREOPOLE that a previous grad student fixed a bug in, while my copy still has the bug? And stochastic software like GAtor is potentially even worse.)

This is something we could and should completely automate. There's been work on this by people like Konrad Hinsen, Yihui Xie, Jeremiah Orians, Eelco Dolstra, Ludovic Courtès, Shriram Krishnamurthi, Ricardo Wurmus, and Sam Tobin-Hochstadt, but there's a long way to go.