In grad school I worked on three separate Fortran code bases written as early as the 80s with tens of thousands of lines, no source control or version history, no build systems or even build scripts, and no tests. I think a lot of old scientific software is in the same condition, with some mix of "if ain't broke don't fix it" and the code being very hard to refactor.This quote from the linked PRIMA page pretty much sums up my experience porting the above code too: "I hope I am the last one in the world to decode a maze of 244 GOTOs in 7939 lines of Fortran 77 code — I did this for three years and I do not want anyone else to do it again"
zaikunzhang|1 year ago
Brentward|1 year ago
https://github.com/ntBre/anpass - ordinary least squares fitting https://github.com/ntBre/intder - internal coordinate transformations https://github.com/ntBre/spectro - vibrational perturbation theory
PRIMA looks very interesting, by the way. I may see if I can get some use out of it in my research!
ufocia|1 year ago