From ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe Mon Sep 17 00:00:00 2001 From: Fabien Bruneval Date: Fri, 28 Jul 2023 14:30:27 +0200 Subject: 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 * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo * Update var/spack/repos/builtin/packages/molgw/package.py Co-authored-by: Massimiliano Culpo * use threaded mkl when openmp is triggered --------- Co-authored-by: Massimiliano Culpo --- var/spack/repos/builtin/packages/molgw/package.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/var/spack/repos/builtin/packages/molgw/package.py b/var/spack/repos/builtin/packages/molgw/package.py index a0f07aca2a..17e5283c92 100644 --- a/var/spack/repos/builtin/packages/molgw/package.py +++ b/var/spack/repos/builtin/packages/molgw/package.py @@ -39,6 +39,8 @@ class Molgw(MakefilePackage): # enforce scalapack-capable mkl when asking +scalapack (and using intel-oneapi-mkl) depends_on("intel-oneapi-mkl+cluster", when="+scalapack ^intel-oneapi-mkl") + # enforce threaded mkl when asking +openmp (and using intel-oneapi-mkl) + depends_on("intel-oneapi-mkl threads=openmp", when="+openmp ^intel-oneapi-mkl") # enforce threaded openblas when asking +openmp (and using openblas) depends_on("openblas threads=openmp", when="+openmp ^openblas") -- cgit v1.2.3-60-g2f50