From 543259f3b5fface22ca067c6cff7ecc2376eb3cc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Niklas=20G=C3=B6llmann?=
 <ngoel@uan02.head.cm.americas.sgi.com>
Date: Tue, 24 Feb 2026 13:26:14 +0100
Subject: [PATCH 1/2] added compile scripts for Saga, Betzy and Olivia, similar
 to those for MRChem

---
 tools/betzy.env  |  5 +++++
 tools/betzy.sh   | 26 ++++++++++++++++++++++++++
 tools/olivia.env |  7 +++++++
 tools/olivia.sh  | 32 ++++++++++++++++++++++++++++++++
 tools/saga.env   |  5 +++++
 tools/saga.sh    | 26 ++++++++++++++++++++++++++
 6 files changed, 101 insertions(+)
 create mode 100644 tools/betzy.env
 create mode 100755 tools/betzy.sh
 create mode 100644 tools/olivia.env
 create mode 100755 tools/olivia.sh
 create mode 100644 tools/saga.env
 create mode 100755 tools/saga.sh

diff --git a/tools/betzy.env b/tools/betzy.env
new file mode 100644
index 000000000..b5b5ee96a
--- /dev/null
+++ b/tools/betzy.env
@@ -0,0 +1,5 @@
+# Module environment for Betzy
+module --quiet purge
+module load foss/2024a
+module load CMake/3.29.3-GCCcore-13.3.0
+module load Python/3.12.3-GCCcore-13.3.0
diff --git a/tools/betzy.sh b/tools/betzy.sh
new file mode 100755
index 000000000..46c763843
--- /dev/null
+++ b/tools/betzy.sh
@@ -0,0 +1,26 @@
+#!/bin/bash -l
+
+if [ `hostname | grep -i login | wc -l` == 0 ]; then
+   echo "This script MUST be run on the LOGIN node as it requires internet access"
+   exit 1
+fi
+
+mrcpp_dir="$(pwd)"
+source ${mrcpp_dir}/tools/betzy.env
+
+cd ${mrcpp_dir}
+build_dir=${mrcpp_dir}/build
+install_dir=${mrcpp_dir}/install
+
+if [ -d "${build_dir}" ]; then
+    echo "Build directory already exists, please remove"
+    exit 1
+else
+    ./setup --prefix=${install_dir} --omp --mpi --cxx=mpicxx ${build_dir} && \
+    cd ${build_dir} && \
+    make && \
+    OMP_NUM_THREADS=1 ctest -L unit --output-on-failure && \
+    make install
+fi
+
+exit 0
diff --git a/tools/olivia.env b/tools/olivia.env
new file mode 100644
index 000000000..037ee78a2
--- /dev/null
+++ b/tools/olivia.env
@@ -0,0 +1,7 @@
+# Module environment for Olivia
+module reset
+module load NRIS/CPU
+module load Python/3.13.1-GCCcore-14.2.0
+module load OpenMPI/5.0.7-GCC-14.2.0
+module load CMake/3.31.3-GCCcore-14.2.0
+export CMAKE_TLS_VERIFY=0
diff --git a/tools/olivia.sh b/tools/olivia.sh
new file mode 100755
index 000000000..10c17ce2d
--- /dev/null
+++ b/tools/olivia.sh
@@ -0,0 +1,32 @@
+#!/bin/bash -l
+
+if [ -z "$1" ]; then
+    # If not, prompt the user for input
+    echo "This script requires an NRIS account for compilation on a compute node"
+    read -p "Please state your account (nnxxxxk): " account
+else
+    # Otherwise, use the argument
+    account="$1"
+fi
+
+mrcpp_dir="$(pwd)"
+source ${mrcpp_dir}/tools/olivia.env
+
+cd ${mrcpp_dir}
+build_dir=${mrcpp_dir}/build
+install_dir=${mrcpp_dir}/install
+
+if [ -d "${build_dir}" ]; then
+    echo "Build directory already exists, please remove"
+    exit 1
+else
+    ./setup --prefix=${install_dir} --omp --mpi ${build_dir} && \
+    cd ${build_dir} && \
+    srun --cpus-per-task=4 --mem-per-cpu=2G --time=01:00:00 --account=$account bash -c \
+    "source ${mrcpp_dir}/tools/olivia.env ; \
+    make -j4 ; \
+    OMP_NUM_THREADS=4 ctest -L unit --output-on-failure ; \
+    make install -j4"
+fi
+
+exit 0
diff --git a/tools/saga.env b/tools/saga.env
new file mode 100644
index 000000000..199928bcf
--- /dev/null
+++ b/tools/saga.env
@@ -0,0 +1,5 @@
+# Module environment for Saga
+module --quiet purge
+module load foss/2021b
+module load CMake/3.21.1-GCCcore-11.2.0
+module load Python/3.9.6-GCCcore-11.2.0
diff --git a/tools/saga.sh b/tools/saga.sh
new file mode 100755
index 000000000..d2f25a2f1
--- /dev/null
+++ b/tools/saga.sh
@@ -0,0 +1,26 @@
+#!/bin/bash -l
+
+if [ `hostname | grep -i login | wc -l` == 0 ]; then
+   echo "This script MUST be run on the LOGIN node as it requires internet access"
+   exit 1
+fi
+
+mrcpp_dir="$(pwd)"
+source ${mrcpp_dir}/tools/saga.env
+
+cd ${mrcpp_dir}
+build_dir=${mrcpp_dir}/build
+install_dir=${mrcpp_dir}/install
+
+if [ -d "${build_dir}" ]; then
+    echo "Build directory already exists, please remove"
+    exit 1
+else
+    ./setup --prefix=${install_dir} --omp --mpi --cxx=mpicxx ${build_dir} && \
+    cd ${build_dir} && \
+    make && \
+    OMP_NUM_THREADS=1 ctest -L unit --output-on-failure && \
+    make install
+fi
+
+exit 0

From 75da8e2bc3b56f7d4e25655e9c90f7ba1a8ae3d0 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Niklas=20G=C3=B6llmann?=
 <ngoel@uan02.head.cm.americas.sgi.com>
Date: Tue, 24 Feb 2026 13:38:53 +0100
Subject: [PATCH 2/2] updated versions in saga.env

---
 tools/saga.env | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/saga.env b/tools/saga.env
index 199928bcf..e6da8287f 100644
--- a/tools/saga.env
+++ b/tools/saga.env
@@ -1,5 +1,5 @@
 # Module environment for Saga
 module --quiet purge
-module load foss/2021b
-module load CMake/3.21.1-GCCcore-11.2.0
-module load Python/3.9.6-GCCcore-11.2.0
+module load foss/2024a
+module load CMake/3.29.3-GCCcore-13.3.0
+module load Python/3.12.3-GCCcore-13.3.0