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NWChem: add TCE_CUDA option (#47191)

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Signed-off-by: Jeff Hammond <jehammond@nvidia.com>
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Jeff Hammond 2024-10-27 07:54:06 +02:00 committed by GitHub
parent 19137b2653
commit 019e90ab36
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GPG Key ID: B5690EEEBB952194
1 changed files with 8 additions and 0 deletions
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8
var/spack/repos/builtin/packages/nwchem/package.py
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@ -58,6 +58,7 @@ class Nwchem(Package):
default=False,
description="Enables rarely-used TCE features (CCSDTQ, CCSDTLR, EACCSD, IPCCSD, MRCC)",
)
variant("tcecuda", default=False, description="Enable TCE CCSD(T) CUDA support")
variant("fftw3", default=False, description="Link against the FFTW library")
variant("libxc", default=False, description="Support additional functionals via libxc")
variant(
@ -87,6 +88,7 @@ class Nwchem(Package):
depends_on("blas")
depends_on("lapack")
depends_on("mpi")
depends_on("cuda", when="+tcecuda")
depends_on("armcimpi", when="armci=armcimpi")
depends_on("libfabric", when="armci=ofi")
depends_on("rdma-core", when="armci=openib")
@ -156,6 +158,12 @@ def install(self, spec, prefix):
args.extend(["CCSDTLR=y"])
args.extend(["CCSDTQ=y"])
if spec.satisfies("+tcecuda"):
args.extend(["TCE_CUDA=y"])
args.extend(["CUDA_INCLUDE=-I{0}".format(self.spec["cuda"].headers.directories[0])])
# args.extend(["CUDA_LIBS={0}".format(self.spec["cuda"].libs)])
args.extend(["CUDA_LIBS=-L{0} -lcudart".format(self.spec["cuda"].libs.directories[0])])
if spec.satisfies("+openmp"):
args.extend(["USE_OPENMP=y"])