ADD: QE A100 workflow

.gitea/workflows/q-e_gpu_merlin7.yml

@@ -0,0 +1,28 @@
+name: QE-CPU Merlin7 Scheduler
+run-name: QE-CPU Merlin7 Scheduler
+on:
+  workflow_dispatch:
+  schedule:
+    - cron: "0 8 * * *"
+
+jobs:
+  checkout:
+    runs-on: login001
+    steps:
+    - name: Source Pmodules profile
+      run: |
+        salloc --partition=a100-hourly --clusters=gmerlin7 --time=00:30:00 --ntasks=16 --nodes=1 --gpus=1 --mem=40000
+        export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
+        export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
+        PMODULES_VERSION='2.0.0.2'
+        source /opt/psi/config/profile.bash
+        module use Spack
+        module use unstable
+        module purge
+        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
+        git clone https://gitlab.com/QEF/q-e.git
+        cd q-e
+        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 -j 16