From ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe Mon Sep 17 00:00:00 2001
From: Fabien Bruneval <bruneval@users.noreply.github.com>
Date: Fri, 28 Jul 2023 14:30:27 +0200
Subject: [PATCH] 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>
---
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")
--
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