update qe docs

Author: simonpintarelli

docs/software/sciapps/quantumespresso.md

@@ -1,4 +1,66 @@
 [](){#ref-uenv-quantumespresso}
 # Quantum ESPRESSO
-!!! todo
-    complete docs
+
+Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials:
+
+PWscf (Plane-Wave Self-Consistent Field)
+FPMD (First Principles Molecular Dynamics)
+CP (Car-Parrinello)
+
+## ALPS (GH200)
+### Setup
+Download the uenv image for QuantumESPRESSO:
+
+
+### List available images
+
+```bash
+uenv image find quantumespresso
+```
+
+### Pull the image of interest
+
+```
+uenv image pull quantumespresso/v7.4:v2
+```
+
+
+QuantumESPRESSO can be compiled from source using the above uenv. The procedure is described in https://eth-cscs.github.io/alps-uenv/uenv-qe/#building-a-custom-version.
+
+### How to run
+
+=== "GH200"
+Either run uenv start quantumespresso/v7.4  and then submit the job or set --uenv  sbatch option accordingly. The following sbatch script can be used as a template.
+
+```bash
+#SBATCH -N 1
+#SBATCH --ntasks-per-node=4
+#SBATCH --cpus-per-task=71
+#SBATCH --gpus-per-task=1
+#SBATCH -A <account>
+#SBATCH --uenv=quantumespresso/v7.4:v2
+#SBATCH --view=default
+
+export OMP_NUM_THREADS=20
+export MPICH_GPU_SUPPORT_ENABLED=1
+export OMP_PLACES=cores
+
+srun -u --cpu-bind=socket /user-environment/env/default/bin/pw.x < pw.in
+```
+
+=== "Eiger"
+Either run uenv start quantumespresso/v7.4  and then submit the job or set --uenv  sbatch option accordingly. The following sbatch script can be used as a template.
+
+```bash
+#SBATCH -N 1
+#SBATCH --ntasks-per-node=128
+#SBATCH -A <account>
+#SBATCH --uenv=quantumespresso/v7.4:v2
+#SBATCH --view=default
+#SBATCH --hint=nomultithread
+
+export OMP_NUM_THREADS=1
+
+srun -u /user-environment/env/default/bin/pw.x < pw.in
+```
+