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ADD: steps for QE development compilation with Spack
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germann_e
2025-05-14 15:12:20 +02:00
parent 9407024d99
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@ -72,19 +72,14 @@ module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gp
```bash ```bash
spack: spack:
concretizer: concretizer:
unify: false
targets: targets:
granularity: microarchitectures 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 +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU```
3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU``` 3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU```
4. 5. ```spack develop quantum-espresso@develop # clone your code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso```
```bash 6. ```spack install -v quantum-espresso@develop```
mkdir -p /afs/psi.ch/sys/spack/user/$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```
### Environment modules ### Environment modules
#### CPU #### CPU