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NWChem: patch on variant fftw3; fix for #41577 (#41632)

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* patch on variant fftw3; fix for #41577

* a line of doubtful blas/fftw +openmp. Are they needed with nwchem+openmp?

* Update var/spack/repos/builtin/packages/nwchem/package.py

Co-authored-by: Rocco Meli <r.meli@bluemail.ch>

---------

Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
This commit is contained in:
YI Zeping 2024-01-03 04:02:35 +08:00 committed by GitHub
parent 4056c1f632
commit 4f8e73e1c1
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1 changed files with 2 additions and 2 deletions
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var/spack/repos/builtin/packages/nwchem/package.py
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@ -50,7 +50,7 @@ class Nwchem(Package):
# https://github.com/nwchemgit/nwchem/commit/376f86f96eb982e83f10514e9dcd994564f973b4
# https://github.com/nwchemgit/nwchem/commit/c89fc9d1eca6689bce12564a63fdea95d962a123
# Prior versions of NWChem, including 7.0.2, were not able to link with FFTW
patch("fftw_splans.patch", when="@7.2.0")
patch("fftw_splans.patch", when="@7.2.0 +fftw3")
depends_on("blas")
depends_on("lapack")
@ -66,7 +66,7 @@ def install(self, spec, prefix):
scalapack = spec["scalapack"].libs
lapack = spec["lapack"].libs
blas = spec["blas"].libs
fftw = spec["fftw-api:double,float"].libs
fftw = spec["fftw-api:double,float"].libs if self.spec.satisfies("+fftw3") else ""
# see https://nwchemgit.github.io/Compiling-NWChem.html
args = []
args.extend(