diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 8 |
1 files changed, 8 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 1e7d6472b8..a3882f55f1 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -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 @@ class Nwchem(Package): 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"]) |