spack installation of custom QE version on Merlin7 CPU #4
Description
We need this because we cannot install [email protected] 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 [email protected] # it will pick the right tag in this way
spack spec [email protected] # to check that the version is the right one
spack install [email protected] # 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, [email protected] under the given gcc version that you see in the spack spec [email protected].
Running QE
To then use it in a script:
module purge
module load spack
spack env activate -p unstable
spack load [email protected]%[email protected] # 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...