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 <<<