Software to compute vibrational density of states from molecular dynamics data.

 WARNING 
— This project is in an intermediate state. It's gross.
— I'm polishing an old 💩.

I wrote this program in 2008. I was just starting to switch to C from using Fortran 77 as my every-day language. (Yeah, I know, right?)

Thirteen years later, I now consider myself a proper programmer. So as a fun side-project, I thought I would rewrite this program.

So, this project is in an intermediate state. I'm going to redevelop it slowly in my spare time.

So, If you're a prospective employer, please, do not consider this as an example of my work. This is what I was writing over a decade ago when I didn't take programming seriously as its own art and science.

I recall at the time that there was no software out there for doing this calculation, and it was difficult to find papers that ever described it. I recall one by Jorge Kohanoff:

Phonon spectra from short non-thermally equilibrated molecular dynamics simulations Kohanoff, Jorge ISSN: 0927-0256 , 1879-0801; DOI: 10.1016/0927-0256(94)90103-1 Computational materials science , 1994, Vol.2(2), p.221-232

which was impossible to find. I had to write Prof. Kohanoff who kindly mailed me one of his personal copies.

It's probably a lot easier now, and there is probably good software built into tools like Quantum-ESPRESSO. But I thought I would put this up, just in case.