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docs/merlin7/05-Software-Support/quantum-espresso.md

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+---
+title: Quantum Espresso
+keywords: Quantum Espresso software, compile
+summary: "Quantum Espresso code for electronic-structure calculations and materials modeling at the nanoscale"
+sidebar: merlin7_sidebar
+toc: false
+permalink: /merlin7/quantum-espresso.html
+---
+
+## Quantum ESPRESSO
+
+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)
+
+## Licensing Terms and Conditions
+
+Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details).
+
+## How to run on Merlin7
+### A100 nodes
+```bash
+module purge
+module use Spack unstable
+module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
+```
+### GH nodes
+```bash
+module purge
+module use Spack unstable
+module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu quantum-espresso/7.4.1-gxvj-gpu-omp
+```
+
+### SBATCH A100, 1 GPU, 64 OpenMP threads, one MPI rank example
+```bash
+#!/bin/bash
+#SBATCH --no-requeue
+#SBATCH --job-name="si64"
+#SBATCH --get-user-env
+#SBATCH --output=_scheduler-stdout.txt
+#SBATCH --error=_scheduler-stderr.txt
+#SBATCH --partition=a100-daily
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=06:00:00
+#SBATCH --cpus-per-task=64
+#SBATCH --cluster=gmerlin7
+#SBATCH --gpus=1
+#SBATCH --hint=nomultithread
+
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export OMP_PROC_BIND=spread
+export OMP_PLACES=threads
+
+# Load necessary modules
+module purge
+module use Spack unstable
+module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
+
+"srun" '$(which pw.x)' '-npool' '1' '-in' 'aiida.in'  > "aiida.out"
+```
+
+## Developing your own GPU code
+### Spack
+2. ```spack config edit ```
+3. Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!)
+```bash
+spack:
+  concretizer:
+    unify: false
+    targets:
+      granularity: microarchitectures
+```
+4. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU```
+5. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU```
+6. ```spack develop quantum-espresso@develop # clone the code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso```
+7. Make changes in /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
+8. Build: ```spack install [-jN] -v --until=build quantum-espresso@develop```
+
+### Environment modules
+#### CPU
+[![Pipeline](https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_cpu_merlin7.yml/badge.svg?branch=main)](https://gitea.psi.ch/HPCE/spack-psi)
+
+```bash
+module purge
+module use Spack unstable
+module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-qbxu-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u
+
+cd <path to QE source directory>
+mkdir build
+cd build
+
+cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
+make [-jN]
+```
+#### A100
+[![Pipeline](https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_gpu_merlin7.yml/badge.svg?branch=main)](https://gitea.psi.ch/HPCE/spack-psi)
+
+```bash
+module purge
+module use Spack unstable
+module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw cmake/3.31.6-oe7u
+
+cd <path to QE source directory>
+mkdir build
+cd build
+
+cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
+make [-jN]
+
+```
+#### GH200
+[![Pipeline](https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_gh_merlin7.yml/badge.svg?branch=main)](https://gitea.psi.ch/HPCE/spack-psi)
+
+```bash
+salloc --partition=gh-daily --clusters=gmerlin7 --time=08:00:00 --ntasks=4 --nodes=1 --gpus=1 --mem=40000 $SHELL
+ssh <allocated_gpu>
+module purge
+module use Spack unstable
+module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu fftw/3.3.10-sfpw-omp hdf5/develop-2.0-ztvo nvpl-blas/0.4.0.1-3zpg nvpl-lapack/0.3.0-ymy5  netlib-scalapack/2.2.2-qrhq cmake/3.31.6-5dl7
+
+
+cd <path to QE source directory>
+mkdir build
+cd build
+
+cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
+make [-jN]
+```
+
+## Q-E-SIRIUS
+
+SIRIUS enabled fork of QuantumESPRESSO
+
+### CPU
+```bash
+module purge
+module use Spack unstable
+module load gcc/12.3 openmpi/5.0.8-mx6f q-e-sirius/1.0.1-dtn4-omp
+```
+
+### A100 nodes
+```bash
+module purge
+module use Spack unstable
+module load gcc/12.3 openmpi/5.0.8-lsff-A100-gpu q-e-sirius/1.0.1-7snv-omp
+```
+### GH nodes
+```bash
+module purge
+module use Spack unstable
+module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu q-e-sirius/1.0.1-3dwi-omp
+```