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| author | Fabien Bruneval <bruneval@users.noreply.github.com> | 2023-07-28 14:30:27 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-07-28 08:30:27 -0400 |
| commit | ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe (patch) | |
| tree | 3efd83d7fd5d93bfc7937db9badc58558ae94141 /var | |
| parent | b5444e430423a11268b525ee0fe361d21babb743 (diff) | |
| download | spack-ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe.tar.gz spack-ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe.tar.bz2 spack-ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe.tar.xz spack-ad0b70a64a4f84825df9bd231f94b1b4e9ec1ffe.zip | |
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>
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/molgw/package.py | 2 |
1 files changed, 2 insertions, 0 deletions
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") |