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One of the classes offered in my major (biochemistry) is "Python Programming for Biology" which is generally the first exposure that most of my peers get to programming, and I tell anyone who will listen how important that class is. Especially in the sciences, Python has a plethora of scientific libraries and great resources to do just about anything that a non-career coder would need. Except in computational chemistry everyone's stuck with ancient libraries, and I recently met an anarcho-capitalist grad student doing all his research in Fortran. Cool guy.


What are the ancient libraries used by computational chemists? I hope to get some insight to the field based on the answer to this question ;-)


I work with computational chemists at the moment, major offenders are LAPACK and ATLAS in FORTRAN-90


But Fortran 90 is much more readable than 77 :-p The downside is that binding fortran 90 (95, 2003) to python is much more painful...


I got the impression that mostly everybody writes computational chemistry libraries in FORTRAN. The libraries are not older than in any other field. Some are quite modern, and have wrappers for several languages, but they are always in FORTRAN.


I'm afraid I don't have an answer for that, sorry! If you're truly interested I can ask the guy when I see him this week.




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