MOLGW package: fix dependence to threaded MKL (#39028)
* molgw package.py * molgw package.py almost ready * bug fix in molgw package.py * MOLGW v3.2 * black pass * duplicated line eliminated * remove FIXME in the header * add me as a maintainer * fix previous commit * sort the imports in the order spack wants * chop the too-long lines * many fixes - variants before dependences - eliminate useless build and install stages - no openmp with intel-mkl was broken * after blackization * cleaning * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com> * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com> * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com> * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com> * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com> * use threaded mkl when openmp is triggered --------- Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
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@ -39,6 +39,8 @@ class Molgw(MakefilePackage):
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# enforce scalapack-capable mkl when asking +scalapack (and using intel-oneapi-mkl)
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depends_on("intel-oneapi-mkl+cluster", when="+scalapack ^intel-oneapi-mkl")
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# enforce threaded mkl when asking +openmp (and using intel-oneapi-mkl)
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depends_on("intel-oneapi-mkl threads=openmp", when="+openmp ^intel-oneapi-mkl")
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# enforce threaded openblas when asking +openmp (and using openblas)
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depends_on("openblas threads=openmp", when="+openmp ^openblas")
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