ADD: q-e_gh_merlin7.yml

.gitea/workflows/q-e_gh_merlin7.yml

@@ -0,0 +1,17 @@
+name: QE-GH Merlin7 Scheduler
+run-name: QE-GH Merlin7 Scheduler
+on:
+  workflow_dispatch:
+  schedule:
+    - cron: "0 1 * * *"
+
+jobs:
+  checkout:
+    runs-on: login001
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v4
+    - name: Sbatch GH GPU script
+      run: |
+        chmod +x .gitea/workflows/sbatch/q-e_gh.sbatch
+        sbatch .gitea/workflows/sbatch/q-e_gh.sbatch

.gitea/workflows/q-e_gpu_merlin7.yml

@@ -1,9 +1,9 @@
-name: QE-CPU Merlin7 Scheduler
-run-name: QE-CPU Merlin7 Scheduler
+name: QE-GPU Merlin7 Scheduler
+run-name: QE-GPU Merlin7 Scheduler
 on:
   workflow_dispatch:
   schedule:
-    - cron: "0 8 * * *"
+    - cron: "0 1 * * *"
 
 jobs:
   checkout:

.gitea/workflows/sbatch/q-e_gh.sbatch

@@ -0,0 +1,26 @@
+#!/bin/bash
+#SBATCH --job-name="qe-scheduled-GH-GPU"
+#SBATCH --output=_scheduler-stdout.txt
+#SBATCH --error=_scheduler-stderr.txt
+#SBATCH --partition=gh-daily
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=16
+#SBATCH --time=01:00:00
+#SBATCH --cluster=gmerlin7
+#SBATCH --gpus=1
+#SBATCH --wait
+
+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 load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu fftw/3.3.10-omp hdf5/1.14.5-zi5b nvpl-blas/0.3.0-omp nvpl-lapack/0.2.3.1-omp netlib-scalapack/2.2.0 cmake/3.30.5-f4b7
+git clone https://gitlab.com/QEF/q-e.git -b qe-7.4
+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