Put the Data Lifecycle example for Gaussian on Gaussian's page

doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md

@@ -106,8 +106,63 @@ molecules and reactions under a wide range of conditions, including both stable
 compounds which are difficult or impossible to observe experimentally such as short-lived
 intermediates and transition structures.
 
-Gaussian is currently not installed as a module. Please, contact
-[hpcsupport@zih.tu-dresden.de](mailto:hpcsupport@zih.tu-dresden.de) if you need assistance.
+Access to the Gaussian installation on our system is limited to members
+of the  UNIX group s_gaussian. Please, contact
+[hpcsupport@zih.tu-dresden.de](mailto:hpcsupport@zih.tu-dresden.de) if you can't
+access it, yet wish to use it.
+
+### Guidance on Data Management with Gaussian
+
+We have a general description about
+[how to utilize Workspaces for your I/O intensive Jobs](../data_lifecycle/workspaces.md).
+However hereafter we have an example on how that might look like for Gaussian:
+
+!!! example "Using Workspaces with Gaussian"
+
+    ```
+    #!/bin/bash
+    #SBATCH --partition=haswell
+    #SBATCH --time=96:00:00
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --constraint=fs_lustre_ssd
+    #SBATCH --cpus-per-task=24
+
+    module purge
+    module load modenv/hiera
+    module load Gaussian
+
+    # TODO: Adjust the path to where your input file is located
+    INPUTFILE="/path/to/my/inputfile.gjf"
+
+    test ! -f "${INPUTFILE}" && echo "Error: Could not find the input file ${INPUTFILE}" && exit 1
+
+    COMPUTE_DIR=gaussian_$SLURM_JOB_ID
+    export GAUSS_SCRDIR=$(ws_allocate -F ssd $COMPUTE_DIR 7)
+    echo $GAUSS_SCRDIR
+
+    # Check allocation.
+    test -z "${GAUSS_SCRDIR}" && echo "Error: Cannot allocate workspace ${COMPUTE_DIR}" && exit 1
+
+    cd ${GAUSS_SCRDIR}
+    srun g16 < "${INPUTFILE}" > logfile.log
+
+    # Compress results with bzip2 (which includes CRC32 Checksums)
+    bzip2 --compress --stdout -4 "${GAUSS_SRCDIR}" > $HOME/gaussian_job-$SLURM_JOB_ID.bz2
+    RETURN_CODE=$?
+    COMPRESSION_SUCCESS="$(if test $RETURN_CODE -eq 0; then echo 'TRUE'; else echo 'FALSE'; fi)"
+    
+    if [ "TRUE" = $COMPRESSION_SUCCESS ]; then
+        test -d $GAUSS_SCRDIR && rm -rf $GAUSS_SCRDIR/*
+        # Reduces grace period to 1 day!
+        ws_release -F ssd $COMPUTE_DIR
+    else
+        echo "Error with compression and writing of results";
+        echo "Please check the folder \"${GAUSS_SRCDIR}\" for any partial(?) results.";
+        exit 1;
+    fi;
+    ```
+
 
 ## GROMACS