QE update/fixes/reframe (#172)

* use latest nvhpc
* add missing packages to develop env
* add reframe.yaml

config.yaml

@@ -320,4 +320,3 @@ uenvs:
         todi: [gh200]
         daint: [gh200]
       develop: False
-

recipes/quantumespresso/v7.3.1/gh200/compilers.yaml

@@ -6,4 +6,4 @@ gcc:
 llvm:
   requires: gcc@12
   specs:
-  - nvhpc@24.3
+  - nvhpc@24.11

recipes/quantumespresso/v7.3.1/gh200/config.yaml

@@ -3,4 +3,4 @@ store: /user-environment
 description: QuantumESPRESSO 7.3.1 +cuda
 spack:
   repo: https://github.com/spack/spack.git
-  commit: v0.21.2
+  commit: releases/v0.22

recipes/quantumespresso/v7.3.1/gh200/environments.yaml

@@ -15,6 +15,8 @@ nvhpc-env:
   - nvpl-blas threads=openmp
   - nvpl-lapack threads=openmp
   - libxc%nvhpc~cuda
+  - cmake
+  - [email protected] ~blas ~lapack ~mpi
   packages:
   - git
   variants:

recipes/quantumespresso/v7.3.1/gh200/extra/reframe.yaml

@@ -0,0 +1,24 @@
+develop:
+  features:
+    - cuda
+    - mpi
+    - qe-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+   - module load cmake fftw nvhpc nvpl-lapack nvpl-blas cray-mpich netlib-scalapack libxc
+modules:
+  features:
+    - cuda
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso

recipes/quantumespresso/v7.3.1/mc/environments.yaml

@@ -8,6 +8,8 @@ nvhpc-env:
   specs:
   - [email protected] +libxc +scalapack +openmp
   - netlib-scalapack
+  - cmake
+  - libxc
   - fftw
   - openblas threads=openmp
   packages:

recipes/quantumespresso/v7.3.1/mc/extra/reframe.yaml

@@ -0,0 +1,22 @@
+develop:
+  features:
+    - mpi
+    - qe-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+   - module load cmake fftw openblas cray-mpich netlib-scalapack libxc
+modules:
+  features:
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso