spack installation of custom QE version on Merlin7 CPU

[mikibonacci]

We need this because we cannot install quantum-espresso@7.4 directly, as it always fallback into 7.4.1. So we need to clone it, then register (add) it, then install it via:

module purge
module load spack
spack env activate -p unstable

cd /afs/psi.ch/sys/spack/user/bonacc_m/spack-environment/
git clone https://gitlab.com/QEF/q-e.git quantum-espresso
spack develop quantum-espresso@7.4 # it will pick the right tag in this way

spack spec quantum-espresso@7.4 # to check that the version is the right one
spack install quantum-espresso@7.4  # this is then installed in "/afs/psi.ch/sys/spack/user/bonacc_m/spack-install/"

You can check that you have indeed the package installed via spack find quantum-espresso. This will show, at some point, quantum-espresso@7.4 under the given gcc version that you see in the spack spec quantum-espresso@7.4.

Running QE

To then use it in a script:

module purge
module load spack
spack env activate -p unstable
spack load quantum-espresso@7.4%gcc@14.2.0 # you can verify with "which pw.x"

This are the instructions for a basic installation, but it should be possible to change compiler, use intel and so on...

[mikibonacci]

module purge
module use Spack
module use unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u

cd
mkdir build
cd build

export HDF5ROOT=/afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-x86_64/gcc-12.3/hdf5-1.14.5-t46cte2mh4nxcvwctbcfbmh5nsskb5d2

cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j4 pw pp

[mikibonacci]

Updated version:

module purge
module use Spack unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-qbxu-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u

cd <path to QE source directory>
mkdir build
cd build

cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc 
-DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make [-jN]

to install with SLK support, add -DQE_ENABLE_SCALAPACK:BOOL=ON in the cmake, and libscalapack.a lib directory to LD_LIBRARY_PATH