Is there currently a way to return every score generated by the scoring function (or the function itself) during the optimization stage? From what I've tried, I can only retrieve an object or a number with the final score/best score. I'm currently using Conjugate Gradients. If not, is there a way to do this with MC?
I would like to use a package like matplotlib (or gnuplot, if that's easier, as I see that your Replica Exchange feature uses gnuplot) to generate a plot for all of the scores from the scoring function.
Worcester Polytechnic Institute