ORCA alchemy script

qorca.sh

#!/bin/bash

# get the filename without the extension
JOB=$1

SUBMIT=qsub.tmp
PWD=`pwd`

cat > $SUBMIT <<!EOF
#!/bin/bash
#SBATCH --job-name=$JOB
#SBATCH --nodes=1
#SBATCH --cpus-per-task=1
#SBATCH --ntasks=1
#SBATCH --time=00:30:00
#SBATCH --mem=2GB

export ORCA_DIR=/apps/orca4/orca_4_0_1_linux_x86-64_openmpi202/
export LD_LIBRARY_PATH=/home/andersx/lib:$LD_LIBRARY_PATH

source /home/andersx/modules/openmpi202_gnu

export PATH=\$ORCA_DIR:$PATH


cd $PWD
export final_energy=\`grep -s "FINAL" $PWD/${JOB%.inp}.log\` 

echo \$final_energy
echo ${JOB%.inp}.log
if [[  -z  \$final_energy  ]]; then
    echo "EMPTY"
    cd $PWD
    export SCRATCH_DIR=/scratch/andersx/orca_`uuidgen`
    mkdir \$SCRATCH_DIR

    cp $JOB \$SCRATCH_DIR
    cd \$SCRATCH_DIR

    pwd
    ls

    # \$ORCA_DIR/orca $JOB > $PWD/${JOB%.inp}.log
    /home/andersx/bin/run_orca4_verbose $JOB > $PWD/${JOB%.inp}.log
    pwd
    ls

    cd $PWD
    rm -r \$SCRATCH_DIR

fi

!EOF

sbatch $SUBMIT
# rm $SUBMIT