build: Add multicore-cuda option for NAMD test builds

Author: giacomofiorin

devel-tools/compile-namd.sh

@@ -77,6 +77,27 @@ EOF
         cmd+=(--charm-arch multicore-linux-${charm_arch_string})
     fi
 
+    if [ "${label}" = "multicore-cuda" ] ; then
+        cmd+=(--charm-arch multicore-linux-${charm_arch_string})
+        if ! hash nvcc >& /dev/null ; then
+            if [ -x /usr/local/cuda/bin/nvcc ] ; then
+                export PATH=/usr/local/cuda/bin:${PATH}
+            fi
+        fi
+        if hash nvcc >& /dev/null ; then
+            CUDA_HOME=$(which nvcc)
+            export CUDA_HOME=${CUDA_HOME%/bin/nvcc}
+            cmd+=(--with-cuda --cuda-prefix ${CUDA_HOME})
+            if [ -f src/SequencerCUDA.C ] ; then
+                # NAMD >= 3.0
+                cmd+=(--with-single-node-cuda)
+            fi
+        else
+            echo "Error: Missing CUDA compiler." >& 2
+            return 1
+        fi
+    fi
+
     if [ "${label}" = "mpi" ] ; then
         cmd+=(--charm-arch mpi-linux-${charm_arch_string}-smp)
     fi