ADD: nvhidia 4.3 and 23.5 SDKK related openmpi and qe/7.3.1 CPU&GPU

MPI/hdf5/build

@@ -45,6 +45,11 @@ pbuild::pre_configure() {
 			pbuild::add_configure_args "CXXFLAGS=-fPIC"
 			pbuild::add_configure_args "FCFLAGS=-fPIC"
 			;;
+		nvhpc )
+			pbuild::add_configure_args "CFLAGS=-fPIC"
+			pbuild::add_configure_args "CXXFLAGS=-fPIC"
+			pbuild::add_configure_args "FCFLAGS=-fPIC"
+			;;
 	esac
 
 	if [[ "${enable_fortran}" == 'yes' ]]; then

MPI/qe/build

@@ -1,23 +1,22 @@
 #!/usr/bin/env modbuild
 
-pbuild::set_download_url "https://github.com/QEF/q-e/archive/$P-$V.tar.gz"
-
-pbuild::add_to_group 'MPI'
-
-pbuild::install_docfiles License README.md CONTRIBUTING.md
-
-pbuild::compile_in_sourcetree
-
 pbuild::pre_configure() {
-        pbuild::add_configure_args "-enable-openmp"
-}
-
-pbuild::compile() {
-        make all
-        make install
-}
-
-pbuild::install() {
-	:
+        pbuild::add_configure_args "-DQE_ENABLE_OPENMP=ON"
+        pbuild::add_configure_args "-DQE_ENABLE_MPI=ON"
+        # Recommended by the Quantum Espresso Developers
+        pbuild::add_configure_args "-DCMAKE_C_COMPILER=mpicc"
+        pbuild::add_configure_args "-DCMAKE_Fortran_COMPILER=mpif90"
+        pbuild::add_configure_args "-DCMAKE_SYSTEM_PROCESSOR=x86_64"
+
+        case "${COMPILER}" in
+                nvhpc )
+                        pbuild::add_configure_args "-DQE_ENABLE_CUDA=ON"
+                        pbuild::add_configure_args "-DQE_ENABLE_MPI_GPU_AWARE=ON"
+                        pbuild::add_configure_args "-DQE_ENABLE_OPENACC=ON"
+                        pbuild::add_configure_args "-DNVFORTRAN_CUDA_VERSION=12.1"
+                        pbuild::add_configure_args "-DNVFORTRAN_CUDA_CC=60"
+                        ;;
+        esac
+
 }
 

MPI/qe/files/config.yaml

@@ -0,0 +1,32 @@
+---
+# yamllint disable rule:line-length
+format: 1
+qe:
+  defaults:
+    group: MPI
+    overlay: base
+    relstage: stable
+    systems: [rhel7, rhel8, rhel9]
+    docfiles: [AUTHORS, LICENSE, NEWS, README]
+    configure_with: cmake
+    urls:
+      - url: https://gitlab.com/QEF/q-e/-/archive/qe-${V_PKG}/q-e-qe-${V_PKG}.tar.bz2
+  shasums:
+    qe-7.3.1.tar.bz2: 4955e4ca5e47a0faafefc72442155bef02ff94c8b796698ad81d4804a1cf6d88
+
+  versions:
+    7.3.1:
+      variants:
+        - systems: [merlin-*, ra-*]
+          group_deps:
+            compiler: {gcc: [13.1.0]}
+            mpi: {openmpi: [4.1.5_slurm]}
+          relstage: unstable
+          build_requires: [cmake/3.26.3, git/2.39.1, lapack/3.10.0, OpenBLAS/0.3.23, hdf5/1.13.1_slurm]
+        - systems: [merlin-*, ra-*]
+          group_deps:
+            compiler: {nvhpc: [23.5_cuda_12.1]}
+            mpi: {openmpi: [4.1.4_slurm]}
+          relstage: unstable
+          build_requires: [cmake/3.26.3, git/2.39.1]
+          runtime_deps: [libfabric/1.18.0]