[ase-users] Turbomole NEB calculation in parallel

Leo Spiegel leo.spiegel at bluewin.ch
Tue May 13 15:29:25 CEST 2014


Hello everybody

I'm currently trying to use the Turbomole calculator to obtain the
transition state with the NEB method. However would I like to parallelize
over the NEB image with MPI. I haven't found any documentation on doing so
and I'm not very experienced with using Python in parallel myself. If
someone could provide me with a general idea of the process or even some
code snippets you would be really helpful!

Regards
Leo
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