On Fri, Jun 29, 2018 at 12:11:31AM -0400, Geoffrey Hutchison wrote: > > Anyone tried compiling OpenBabel with it yet? > > Interesting. I'm not sure how much it would help at the moment. The main > thing I'd imagine would be for force fields, and that code currently doesn't > use Eigen much at all.
I wasn't sure how many dependencies were there (haven't run OB in many years), it's good that it's minimal. > Now if someone's interested in helping with *that* work, please let me know. > I have definite ideas but a few other things on my plate this summer. > > Eugen - do you have particular ideas for where you'd want GPU speedups? I was going to look at the OB code to see where it could be parallelized, since I've bought a Vega 56 with 8 GB HBM2 recently, and have ROCm 1.8 working on Ubuntu 16.04. Probably 1.9 will be out by the time I have time to work on it. Are you aware of a particular CPU bottleneck in OB, preferably something short and sweet, so easy to start on? It would be good to have some benchmark for it, so that it's easy to gauge progress. Perhaps with Pybel OB Python users can make use of Numba/Anaconda http://numba.pydata.org/numba-doc/latest/index.html as well. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
