From a8da8cc2cfda1d460c16a4ea29f2e785bdcda334 Mon Sep 17 00:00:00 2001
From: germann_e <elsa.germann@psi.ch>
Date: Wed, 14 May 2025 08:54:14 +0200
Subject: [PATCH] ADD: QE A100 workflow

---
 .gitea/workflows/q-e_gpu_merlin7.yml   | 17 +++++++++++++++++
 .gitea/workflows/sbatch/q-e_gpu.sbatch | 26 ++++++++++++++++++++++++++
 2 files changed, 43 insertions(+)
 create mode 100644 .gitea/workflows/q-e_gpu_merlin7.yml
 create mode 100755 .gitea/workflows/sbatch/q-e_gpu.sbatch

diff --git a/.gitea/workflows/q-e_gpu_merlin7.yml b/.gitea/workflows/q-e_gpu_merlin7.yml
new file mode 100644
index 0000000..2185d96
--- /dev/null
+++ b/.gitea/workflows/q-e_gpu_merlin7.yml
@@ -0,0 +1,17 @@
+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: Checkout
+      uses: actions/checkout@v4
+    - name: Sbatch A100 GPU script
+      run: |
+        chmod +x .gitea/workflows/sbatch/q-e_gpu.sbatch
+        sbatch .gitea/workflows/sbatch/q-e_gpu.sbatch
diff --git a/.gitea/workflows/sbatch/q-e_gpu.sbatch b/.gitea/workflows/sbatch/q-e_gpu.sbatch
new file mode 100755
index 0000000..8cc4a5c
--- /dev/null
+++ b/.gitea/workflows/sbatch/q-e_gpu.sbatch
@@ -0,0 +1,26 @@
+#!/bin/bash
+#SBATCH --job-name="qe-scheduled-A100-GPU"
+#SBATCH --output=_scheduler-stdout.txt
+#SBATCH --error=_scheduler-stderr.txt
+#SBATCH --partition=a100-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/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