Update QuantumESPRESSO documentation

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
+
+The following sbatch script can be used as a template.
+
+=== "GH200"
+
+    ```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"
+
+    ```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
+    ```
+