From 99fd9f2f2327ccb66902f2d817bfcb300453687a Mon Sep 17 00:00:00 2001
From: germann_e <elsa.germann@psi.ch>
Date: Wed, 21 May 2025 13:42:54 +0200
Subject: [PATCH] ADD: opal-x A100 workflow

---
 .gitea/workflows/opal-x_gpu_merlin7.yml   | 17 +++++++++++++
 .gitea/workflows/sbatch/opal-x_gpu.sbatch | 29 +++++++++++++++++++++++
 .gitea/workflows/sbatch/q-e_cpu.sbatch    |  0
 3 files changed, 46 insertions(+)
 create mode 100644 .gitea/workflows/opal-x_gpu_merlin7.yml
 create mode 100755 .gitea/workflows/sbatch/opal-x_gpu.sbatch
 mode change 100644 => 100755 .gitea/workflows/sbatch/q-e_cpu.sbatch

diff --git a/.gitea/workflows/opal-x_gpu_merlin7.yml b/.gitea/workflows/opal-x_gpu_merlin7.yml
new file mode 100644
index 0000000..5cad23e
--- /dev/null
+++ b/.gitea/workflows/opal-x_gpu_merlin7.yml
@@ -0,0 +1,17 @@
+name: OPAL-X-GPU Merlin7 Scheduler
+run-name: OPAL-X-GPU Merlin7 Scheduler
+on:
+  workflow_dispatch:
+  schedule:
+    - cron: "0 1 * * *"
+
+jobs:
+  checkout:
+    runs-on: merlin7
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v4
+    - name: Sbatch A100 GPU script
+      run: |
+        chmod +x .gitea/workflows/sbatch/opal-x_gpu.sbatch
+        sbatch .gitea/workflows/sbatch/opal-x_gpu.sbatch
diff --git a/.gitea/workflows/sbatch/opal-x_gpu.sbatch b/.gitea/workflows/sbatch/opal-x_gpu.sbatch
new file mode 100755
index 0000000..c9c5985
--- /dev/null
+++ b/.gitea/workflows/sbatch/opal-x_gpu.sbatch
@@ -0,0 +1,29 @@
+#!/bin/bash
+#SBATCH --job-name="opal-x-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=tgmerlin7
+#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 unstable
+module load gcc/13.2.0 openmpi/4.1.6-57rc-A100-gpu                 
+module load boost/1.82.0-e7gp fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.8 h5hut/2.0.0rc7 openblas/0.3.26-omp cmake/3.31.6-oe7u
+
+git clone https://gitlab.psi.ch/OPAL/opal-x/src.git
+cd src
+mkdir build
+cd build
+
+cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_AMPERE80=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=OFF -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
+make -j 16
+
diff --git a/.gitea/workflows/sbatch/q-e_cpu.sbatch b/.gitea/workflows/sbatch/q-e_cpu.sbatch
old mode 100644
new mode 100755