another fix to runscript

Author: Malmahrouqi3

.github/workflows/images/Singularity.gpu

@@ -1,5 +1,5 @@
 Bootstrap: docker
-From: ubuntu:24.04
+From: nvcr.io/nvidia/nvhpc:23.11-devel-cuda12.3-ubuntu22.04
 
 %environment
     export OMPI_ALLOW_RUN_AS_ROOT=1
@@ -8,6 +8,9 @@ From: ubuntu:24.04
 
 %post
     export DEBIAN_FRONTEND=noninteractive
+    export PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/23.11/compilers/bin:$PATH
+    export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/23.11/compilers/lib:$LD_LIBRARY_PATH
+
     apt update -y && apt install -y \
         build-essential git tar wget make cmake gcc g++ \
         python3 python3-dev python3-venv \
@@ -16,9 +19,16 @@ From: ubuntu:24.04
     cd /opt
     git clone --depth 1 https://github.com/mflowcode/mfc.git MFC
     cd /opt/MFC
-    ./mfc.sh build -j $(nproc)
+    rm -rf build
+    export CC=nvc
+    export CXX=nvc++
+    export FC=nvfortran
+    ./mfc.sh build --mpi --gpu -j $(nproc)
     ./mfc.sh test --dry-run -j $(nproc)
 
 %runscript
+    mkdir -p /tmp/mfc/build
     cd /opt/MFC
+    cp -r /opt/MFC /tmp/mfc/
+    cd /tmp/mfc/MFC
     exec ./mfc.sh "$@"