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I makes no sense for people to have moved to C for things that have recently appeared in Fortran. What are the features they've been missing which have appeared

by gnufx 9y ago

I makes no sense for people to have moved to C for things that have recently appeared in Fortran. What are the features they've been missing which have appeared in Fortran in the last 10 years? So why is NWChem being re-written in C++, and what relationship does that have to exascale? Richard O'Keefe said 10 years ago ago "Why not start by rewriting the Fortran code _in_ Fortran? Fortran 90 is a very pleasant language." (NWChem is just in Fortran77 as far as I remember.) I work in HPC, though I don't write numerical code these days, but I'd definitely prefer to write it in Fortran than C, and I'm not clever enough to use C++. I'd also much rather maintain typical scientific Fortran.

quadruplebond 9y ago
I don’t use Fortran but I agree as of today and probably post 90 Fortran is nice enough but people moved to c++ for things like polymorphism and templates and pointers among other things. You could probably also rewrite nwchemex in Modern Fortran just fine. I’ll give you one example of why C++ might be easier though. Next gen linear algebra libraries are being written in c/c++ such as elemental and dplasma also Cyclopes tensor framework and probably others. When the libraries you want to use are in c/c++ the that can be the easiest path forward.