dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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MPI-parallelization of sktwocnt #94

Open vanderhe opened 2 months ago

vanderhe commented 2 months ago

Straight forward (non-distributed) and optional MPI parallelization of the sktwocnt binary, employing the following strategy:

To be merged after #90 (needs to be rebased).

vanderhe commented 2 months ago

Rebased on #90 to incorporate shelf search bug fix.