From cd422a9a48d6ccb8d71b9d108a14c20fc4406fcf Mon Sep 17 00:00:00 2001 From: germann_e Date: Wed, 14 May 2025 15:12:20 +0200 Subject: [PATCH] ADD: steps for QE development compilation with Spack --- pages/merlin7/05-Software-Support/quantum-espresso.md | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/pages/merlin7/05-Software-Support/quantum-espresso.md b/pages/merlin7/05-Software-Support/quantum-espresso.md index 54d30b9..04df72d 100644 --- a/pages/merlin7/05-Software-Support/quantum-espresso.md +++ b/pages/merlin7/05-Software-Support/quantum-espresso.md @@ -72,19 +72,14 @@ module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gp ```bash spack: concretizer: + unify: false targets: granularity: microarchitectures ``` 3. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU``` 3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU``` -4. -```bash -mkdir -p /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso -cd /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso -git clone https://gitlab.com/QEF/q-e.git -``` -5. ```spack develop quantum-espresso@develop``` -6. ```spack install -v``` +5. ```spack develop quantum-espresso@develop # clone your code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso``` +6. ```spack install -v quantum-espresso@develop``` ### Environment modules #### CPU