We’re onto something.
I know I’m a bit late with this update, but I’ve been deep in the process of making everything work. The pieces we’ve been putting together since the beginning of the project are finally falling into place.
Since my last blog post, I resolved the broken data flow during the parsing of the states file. Now, all the necessary data flows cleanly through to the spectrum calculation step.
I also began getting some calculated values but something was off. Instead of showing normalized populations per electronic state, it was printing partition function values. Once corrected, the values made sense and were properly normalized.