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MOLGW: add v3.3 (#44241)

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Co-authored-by: Fabien Bruneval <fabien.bruneval@.cea.fr>
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Fabien Bruneval 2024-05-17 14:56:05 +02:00 committed by GitHub
parent 453900c884
commit 51e9f37252
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1 changed files with 15 additions and 6 deletions
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21
var/spack/repos/builtin/packages/molgw/package.py
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@ -18,14 +18,15 @@ class Molgw(MakefilePackage):
MOLGW employs standard Gaussian basis set.
"""
homepage = "https://github.com/bruneval/molgw"
url = "https://github.com/bruneval/molgw/archive/v3.2.tar.gz"
git = "https://github.com/bruneval/molgw.git"
homepage = "https://github.com/molgw/molgw"
url = "https://github.com/molgw/molgw/archive/v3.3.tar.gz"
git = "https://github.com/molgw/molgw.git"
maintainers("bruneval")
license("GPL-3.0-only")
version("3.3", sha256="ff1c8eb736049e52608d4554a2d435ee9d15e47c4a9934d41712962748929e81")
version("3.2", sha256="a3f9a99db52d95ce03bc3636b5999e6d92b503ec2f4afca33d030480c3e10242")
variant("openmp", default=False, description="Build with OpenMP support")
@ -50,7 +51,7 @@ class Molgw(MakefilePackage):
def _get_mkl_ld_flags(self, spec):
mklroot = str(getenv("MKLROOT"))
command = [mklroot + "/bin/intel64/mkl_link_tool", "-libs", "--quiet"]
command = [mklroot + "/bin/mkl_link_tool", "-libs", "--quiet"]
if "+openmp" not in spec:
command.extend(["--parallel=no"])
@ -82,7 +83,11 @@ def edit(self, spec, prefix):
flags["PREFIX"] = prefix
# Set LAPACK and SCALAPACK
if spec["lapack"].name not in INTEL_MATH_LIBRARIES:
if (
spec["scalapack"].name in INTEL_MATH_LIBRARIES
or spec["lapack"].name in INTEL_MATH_LIBRARIES
or spec["blas"].name in INTEL_MATH_LIBRARIES
):
flags["LAPACK"] = self._get_mkl_ld_flags(spec)
else:
flags["LAPACK"] = spec["lapack"].libs.ld_flags + " " + spec["blas"].libs.ld_flags
@ -109,7 +114,11 @@ def edit(self, spec, prefix):
if "+scalapack" in spec:
flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_SCALAPACK -DHAVE_MPI "
if spec["lapack"].name in INTEL_MATH_LIBRARIES:
if (
spec["lapack"].name in INTEL_MATH_LIBRARIES
or spec["scalapack"].name in INTEL_MATH_LIBRARIES
or spec["blas"].name in INTEL_MATH_LIBRARIES
):
flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_MKL "
# Write configuration file