GPU support for spack package

Author: constracktor

README.md

@@ -51,6 +51,8 @@ The following options can be set to include / exclude parts of the project:
 
 Respective scripts can be found in this directory.
 
+We also provide a spack package for GPRat in [`spack-repo/packages`](spack-repo/packages) for portable and convenient compilation. When the repository is added to spack, GPRat can be installed with `spack install gprat~cuda~bindings~examples blas={mkl,openblas}`
+
 ## How To Run
 
 GPRat contains several examples. One to run the C++ code, one to run the Python code as well as two reference

examples/gprat_cpp/run_gprat_spack.sh

@@ -19,13 +19,14 @@ if command -v spack &> /dev/null; then
 	export CXX=g++
 	export CC=gcc
 	spack install gprat%[email protected] blas=openblas
-	spack load gprat blas=openblas
+	spack load gprat%gcc blas=openblas
     elif [[ "$HOSTNAME" == "simcl1n1" || "$HOSTNAME" == "simcl1n2" ]]; then
 	# Check if the gprat_gpu_clang environment exists
 	    module load clang/17.0.1
 	    export CXX=clang++
 	    export CC=clang
-	    spack install gprat%[email protected] blas=openblas +cuda
+	    GPRAT_WITH_CUDA=ON
+	    spack install gprat%[email protected] blas=openblas +cuda cuda_arch=80 ^[email protected]
 	    spack load gprat blas=openblas +cuda
     else
     	echo "Hostname is $HOSTNAME — no action taken."
@@ -45,7 +46,7 @@ export APEX_DISABLE=1
 rm -rf build && mkdir build && cd build
 
 # Configure the project
-cmake .. -DCMAKE_BUILD_TYPE=Release
+cmake .. -DCMAKE_BUILD_TYPE=Release -DGPRAT_WITH_CUDA=${GPRAT_WITH_CUDA}
 
 # Build the project
 make -j
@@ -56,10 +57,10 @@ make -j
 if [[ -z "$1" ]]; then
     echo "Input parameter is missing. Using default: Run computations on CPU"
 elif [[ "$1" == "gpu" ]]; then
-    use_gpu="--use_gpu"
+    GPU="--use_gpu"
 elif [[ "$1" != "cpu" ]]; then
     echo "Please specify input parameter: cpu/gpu"
     exit 1
 fi
 
-./gprat_cpp $1
+./gprat_cpp $GPU

spack-repo/packages/gprat/package.py

@@ -56,7 +56,7 @@ class Gprat(CMakePackage, CudaPackage):#, ROCmPackage):
     depends_on("openblas fortran=false", when="blas=openblas")
 
     # CUDA
-    depends_on("cuda +allow-unsupported-compilers", when="+cuda")
+    depends_on("cuda@12.0.1 +allow-unsupported-compilers", when="+cuda")
     depends_on("[email protected]: +cuda", when="+cuda")
 
     # ROCm not supported yet
@@ -67,6 +67,10 @@ class Gprat(CMakePackage, CudaPackage):#, ROCmPackage):
 
     # Conflicts
     conflicts("blas=openblas", when="@0.1.0")
+    # Require clang when building with +cuda
+    conflicts('+cuda', when='%gcc', msg='CUDA builds of GPRat require clang, not gcc')
+    # GPU support requires at least version 0.3.0
+    conflicts('+cuda', when='@:0.2.0')
 
     def cmake_args(self):
         spec, args = self.spec, []
@@ -78,12 +82,17 @@ def cmake_args(self):
         ]
         if self.spec.satisfies("+cuda"):
             args += [self.define("GPRAT_WITH_CUDA", "ON")]
+            args += [self.define("CMAKE_CUDA_COMPILER", "clang++")]
+
+            cuda_arch_list = spec.variants['cuda_arch'].value
+            cuda_arch = cuda_arch_list[0]
+            if cuda_arch != 'none':
+                args.append('-DCMAKE_CUDA_ARCHITECTURES={0}'.format(cuda_arch))
         else:
             args += [self.define("GPRAT_WITH_CUDA", "OFF")]
 
         if self.spec.satisfies("blas=mkl"):
             args += [self.define("GPRAT_ENABLE_MKL", "ON")]
         else:
             args += [self.define("GPRAT_ENABLE_MKL", "OFF")]
-
         return args