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Thread safety of anglib and problematic derived types for OMP #28

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vanderhe opened this issue Feb 25, 2022 · 0 comments

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vanderhe commented Feb 25, 2022

What is your suggested feature? Please describe.
To achieve at least thread parallelization of sktwocnt, two problems should be addressed:

anglib is not thread-safe and its module structure is at least questionable
OMP will be unable to copy the derived integrator type in the loop over dimer distances
(workaround for testing: initialize integrator within the loop --> results in overhead due to recalculated finite differences matrices)

vanderhe self-assigned this

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