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xraypy / feff85exafs

Feff8L: Open Source theoretical EXAFS fitting standards
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parallel compilation is currently not an option #11

Open bruceravel opened 10 years ago

bruceravel commented 10 years ago

A sequential compilation is currently hard-wired in PAR/SConstruct. The parallel compilation fails because the mpif.h header file was not included in what the FP gave us. I was able to get the parallel version to compile by copying mpif.h from FDMNES (which I happen to have a copy of...).

Perhaps parallel compilation is not quite a requirement for this project....?

newville commented 10 years ago

I think you mean compilation of a parallel version of feff, not parallel compilation (ala make -j pr scons -j). I thought scons -j worked.

I don't think feff is parallelized along the potentials calc or genfmt, just the energy points for XANES, which isn't very helpful for EXAFS, though perhaps parallelizing the potentials and/or genfmt are possible and worth considering? Don't know much about MPI....

bruceravel commented 10 years ago

Yes, that's what I mean. I sometimes forget that you don't get the running commentary inside my skull.