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tinker.py: Handle skipping of tests depending on version. Link with fftw_omp since the code uses openmp.#2102

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lexming merged 1 commit intoeasybuilders:developfrom
akesandgren:20200716155617_new_pr_JsctuSQDwV
Aug 5, 2020
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tinker.py: Handle skipping of tests depending on version. Link with fftw_omp since the code uses openmp.#2102
lexming merged 1 commit intoeasybuilders:developfrom
akesandgren:20200716155617_new_pr_JsctuSQDwV

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@akesandgren
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(created using eb --new-pr)

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lexming commented Aug 5, 2020

Positive test with TINKER-8.6.1-foss-2018b.eb: https://gist.github.com/lexming/552491e018b14f67aebd5891ab9b0e8b

  • it properly links to libfftw3_omp.so instead of libfftw3_threads.so
  • tests gpcr and ifabp skipped

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lexming commented Aug 5, 2020

Positive test with TINKER-8.7.2-foss-2019b.eb: easybuilders/easybuild-easyconfigs#10984 (comment)

  • it properly links to libfftw3_omp.so instead of libfftw3_threads.so
  • tests gpcr, salt and dialanine skipped
  • test ifabp executed

@lexming lexming modified the milestones: 4.x, next release (4.2.3?) Aug 5, 2020
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LGTM

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lexming commented Aug 5, 2020

Going in, thanks @akesandgren !

@lexming lexming merged commit c50875e into easybuilders:develop Aug 5, 2020
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