Enable MPI settings for parallel verification tests

[RMeli]

spack build-env sirius +cuda +fortran +scalapack +tests -- bash

cmake \
    -DUSE_CUDA=on -DCMAKE_CUDA_ARCHITECTURES=89 \
    -DCMAKE_EXPORT_COMPILE_COMMANDS=1 \
    -DUSE_MEMORY_POOL=off \
    -DUSE_SCALAPACK=on \ 
    -DBUILD_TESTING=on \
    -DMPIEXEC_EXECUTABLE=mpiexec \
    -DMPIEXEC_NUMPROC_FLAG="-n" \
    -DMPIEXEC_MAX_NUMPROCS=4 \
    ..

make -j 6

export OMP_NUM_THREADS=6
ctest

---

100% tests passed, 0 tests failed out of 153

Label Time Summary:
integration_test cpu_band_parallel       = 230.57 sec*proc (24 tests)
integration_test cpu_serial              = 221.24 sec*proc (24 tests)
integration_test gpu_band_parallel       = 544.59 sec*proc (24 tests)
integration_test gpu_k_point_parallel    = 218.36 sec*proc (24 tests)
integration_test gpu_serial              = 204.90 sec*proc (24 tests)

Total Test time (real) = 1445.67 sec

[simonpintarelli]

cscs-ci run default

[electronic-structure]

I need to add you to cicd white list,I'll do it tomorrow

[toxa81]

@RMeli, @mtaillefumier and @simonpintarelli are whitelisted, you can submit cscs-ci run default

[RMeli]

cscs-ci run default

[RMeli]

I changed this PR in a way that is does not interfere with CI. Users can now use -DMPIRUN to specify how to run MPI tests via ctest.

cmake \
    -DUSE_CUDA=on -DCMAKE_CUDA_ARCHITECTURES=89 \
    -DCMAKE_EXPORT_COMPILE_COMMANDS=1 \
    -DUSE_MEMORY_POOL=off \
    -DUSE_SCALAPACK=on \ 
    -DBUILD_TESTING=on \
    -DMPIRUN="mpiexec -n 4" \
    ..

make -j 6

export OMP_NUM_THREADS=6
ctest

Additionally, GPU tests are enabled only if USE_CUDA or USE_ROCM are set.

[toxa81]

LGTM!

[toxa81]

@simonpintarelli If it's OK to merge, I'll do it