qe docs (#218)

Author: simonpintarelli

docs/uenv-qe.md

@@ -1,148 +1,5 @@
 # Quantum ESPRESSO
 
-https://www.quantum-espresso.org
-
-An environment that provides the latest version of Quantum ESPRESSO, along with the libraries and tools required to build a different or custom version of Quantum ESPRESSO.
-At the moment a GPU-build environment is provided without a ScaLAPACK.
-
-The following environment views are provided:
-
-=== "GH200"
-
-     * default : QuantumESPRESSO/7.3.1 itself + dependencies
-     * develop : only dependencies
-
-     The following modules are provided:
-
-     * cmake/3.27.7
-     * nvhpc/24.1
-     * quantum-espresso/7.3.1
-     * cray-mpich/8.1.29
-     * fftw/3.3.10
-     * git/2.42.0
-     * nvpl-lapack/0.2.0
-     * gcc/12.3.0
-     * libxc/6.2.2
-     * nvpl-blas/0.1.0
-
-=== "A100"
-
-    * default : QuantumESPRESSO/7.1 itself + dependencies
-    * develop : only dependencies
-
-    The following modules are provided:
-
-    * cmake/3.26.3
-    * cray-mpich/8.1.25-nvhpc
-    * cuda/11.8.0
-    * fftw/3.3.10
-    * gcc/11.3.0
-    * libxc/5.2.3
-    * nvhpc/22.11
-    * openblas/0.3.23
-    * patchelf/0.17.2
-    * quantum-espresso/7.1
-
-
-# Building a custom version
-
-## Using modules
-
-=== "GH200"
-
-    ```bash
-    uenv start quantumespresso/v7.3.1
-    uenv modules use
-    module load cmake \
-        fftw \
-        nvhpc \
-        nvpl-lapack \
-        nvpl-blas \
-        cray-mpich \
-        netlib-scalapack \
-        libxc
-
-    mkdir build && cd build
-    FC=mpif90 CXX=mpic++ CC=mpicc cmake .. \
-        -DQE_ENABLE_MPI=ON \
-        -DQE_ENABLE_OPENMP=ON \
-        -DQE_ENABLE_SCALAPACK:BOOL=OFF \
-        -DQE_ENABLE_LIBXC=ON \
-        -DQE_ENABLE_CUDA=ON \
-        -DQE_ENABLE_PROFILE_NVTX=ON \
-        -DQE_CLOCK_SECONDS:BOOL=OFF \
-        -DQE_ENABLE_MPI_GPU_AWARE:BOOL=OFF \
-        -DQE_ENABLE_OPENACC=ON
-    make -j20
-    ```
-
-=== "A100"
-
-    ```bash
-    uenv start quantumespresso/v7.1
-    uenv modules use
-    module load cmake \
-        cray-mpich
-        cuda \
-        fftw \
-        gcc \
-        libxc \
-        nvhpc \
-        openblas
-    mkdir build && cd build
-    FC=mpif90 CXX=mpic++ CC=mpicc cmake .. \
-        -DQE_ENABLE_MPI=ON \
-        -DQE_ENABLE_OPENMP=ON \
-        -DQE_ENABLE_SCALAPACK:BOOL=OFF \
-        -DQE_ENABLE_LIBXC=ON \
-        -DQE_ENABLE_CUDA=ON \
-        -DQE_CLOCK_SECONDS:BOOL=OFF \
-        -DQE_ENABLE_MPI_GPU_AWARE:BOOL=OFF \
-        -DQE_ENABLE_OPENACC=ON
-    make -j20
-    ```
-
-## Using spack
-
-1. Clone spack using the same version that has been used to build the uenv. 
-```bash
-uenv start quantumespresso/v7.3.1
-# clone the same spack version as has been used to build the uenv
-git clone -b $(jq -r .spack.commit /user-environment/meta/configure.json) $(jq -r .spack.repo /user-environment/meta/configure.json) $SCRATCH/spack
-```
-
-2. Activate spack with the uenv configured as upstream
-```bash
-# ensure spack is using the uenv as upstream repository (always required)
-export SPACK_SYSTEM_CONFIG_PATH=/user-environment/config
-# active spack (always required)
-. $SCRATCH/spack/share/spack/setup-env.sh
-```
-
-3. Create an anonymous environment for QE
-```bash
-spack env create -d $SCRATCH/qe-env
-spack -e $SCRATCH/qe-env add quantum-espresso%nvhpc +cuda
-spack -e $SCRATCH/qe-env config add packages:all:prefer:cuda_arch=90
-spack -e $SCRATCH/qe-env develop -p /path/to/your/QE-src quantum-espresso@=develop
-spack -e $SCRATCH/qe-env concretize -f
-```
-Check the output of `spack concretize -f`. All dependencies should have been picked up from spack upstream, marked eiter by a green `[^]` or `[e]`.
-Next we create a local filesystem view, this instructs spack to create symlinks for binaries and libraries in a local directory `view`.
-```bash
-spack -e $SCRATCH/qe-env env view enable view
-spack -e $SCRATCH/qe-env install
-```
-To recompile QE after editing the source code re-run `spack -e $SCRATCH/qe-env install`.
-
-4. Run `pw.x` using the filesystem view generated in 3.
-```bash
-uenv start quantumespresso/v7.3.1
-MPICH_GPU_SUPPORT_ENABLED=1 srun [...] $SCRATCH/qe-env/view/bin/pw.x < pw.in
-```
-Note: The `pw.x` is linked to the uenv, it won't work without activating the uenv, also it will only work with the exact same version of the uenv. The physical installation path is in `$SCRATCH/spack`, deleting this directory will leave the anonymous spack environment created in 3. with dangling symlinks.
-
-
-
 
+This page has moved to the [CSCS Documentation](https://eth-cscs.github.io/cscs-docs/software/sciapps/quantumespresso/#building-qe-from-source)