From 87c17426af6ec7d845acb3bd1c0df2328142b9e2 Mon Sep 17 00:00:00 2001
From: marvinfriede <51965259+marvinfriede@users.noreply.github.com>
Date: Mon, 8 Apr 2024 14:43:30 +0200
Subject: [PATCH] Update example bashrc

---
 config/.bashrc | 28 +++++++++++++++++++---------
 1 file changed, 19 insertions(+), 9 deletions(-)

diff --git a/config/.bashrc b/config/.bashrc
index 7e325df..88979f2 100644
--- a/config/.bashrc
+++ b/config/.bashrc
@@ -1,13 +1,23 @@
 # >>> QC2 >>>
 # !! Contents within this block is provided by your lab assistents !!
-# Add Turbomole to PATH
-TURBODIR=/software/turbomole702
-PATH=$PATH:$TURBODIR/bin/$(sysname):$TURBODIR/scripts
-# Add Orca to PATH
-PATH=$PATH:/home/software/orca-4.0.0
-# Add local bin and Grimme workgroup bin
-PATH=$HOME/bin:$HOME/.local/bin:$PATH:/home/abt-grimme/AK-bin
-export PATH TURBODIR
-# unlimit the system stack to prevent stackoverflows
+
+# Make environment modules available
+export BASH_ENV=/usr/share/lmod/lmod/init/bash
+. ${BASH_ENV} > /dev/null
+
+module use /home/abt-grimme/modulefiles
+module load turbomole orca
+module load fpm
+
+# Add AKbin and personal bin to PATH (for utility and programs)
+export PATH=/home/abt-grimme/AK-bin:$PATH
+export PATH=/home/$USER/bin:$PATH
+
+# Settings for shared memory parallelism
+export OMP_NUM_THREADS=2
+export MKL_NUM_THREADS=2
+export OMP_STACKSIZE=500m
+
+# Unlimit the system stack to prevent stackoverflows
 ulimit -s unlimited
 # <<< QC2 <<<