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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Support OpenMP parallelism #13

Closed tsihyoung closed 2 years ago

tsihyoung commented 2 years ago

Added OpenMP support. The compiler flag -qopenmp or -fopenmp has been added to the README in https://github.com/dftbplus/skprogs/pull/11.

aradi commented 2 years ago

Please rebase on current main, so that it contains only 1 commit (with the OMP changes)

vanderhe commented 2 years ago

Unfortunately, PR #21 introduced derived types that make OMP parallelization in sktwocnt, and thus the part of the code that would benefit most from it, more difficult. Another problem is that anglib is not thread-safe. I am currently working on this...at least sporadically.

tsihyoung commented 2 years ago

Unfortunately, PR #21 introduced derived types that make OMP parallelization in sktwocnt, and thus the part of the code that would benefit most from it, more difficult. Another problem is that anglib is not thread-safe. I am currently working on this...at least sporadically.

Thanks. I will close this PR and waiting for the new codes to see how can we speed them up.