Psi

Program description:

Versions:

Below is information on how to load the module into the software:
Module loading link

Sample SLURM startup script:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=4gb
#SBATCH --time=01:00:00

# Set paths or load appropriate modules
module load psi4

# Set the $TMPDIR variable
export TMPDIR=$HOME/grant_$SLURM_JOB_ACCOUNT/scratch/$USER/$SLURM_JOB_ID

# We set application variables
export SCR=${TMPDIR}

# We set auxiliary variables
INPUT_DIR="input"
OUTPUT_DIR="output"

# Create a temporary directory
mkdir -p ${TMPDIR}

# Copy the input data to the directory pointed to by the $TMPDIR variable
cp ${SLURM_SUBMIT_DIR}/${INPUT_DIR}/* ${TMPDIR}



# Go to the $TMPDIR directory
cd $TMPDIR

# Header

cat << EOF
-------------------------------------------------- ---------------

Start of calculations [$(date)]
EOF


cat << EOF
-------------------------------------------------- ---------------
Support: support-hpc@man.poznan.pl
-------------------------------------------------- ---------------
EOF

# We do the calculations
source /opt/exp_soft/local/generic/psi4/3.7_conda/etc/profile.d/conda.sh

conda activate

psi4 --test

conda deactivate

# Footer
cat << EOF
-------------------------------------------------- ---------------

End of calculations [$(date)].

-------------------------------------------------- ---------------
EOF

# We finish the calculations, copy the contents of the $TMPDIR/output directory
# to the directory from which the job was queued.
mkdir $SLURM_SUBMIT_DIR/${OUTPUT_DIR}
cp -r $TMPDIR/* $SLURM_SUBMIT_DIR/${OUTPUT_DIR}/

# Clear working directory
rm -rf $TMPDIR

The input data should be in the input directory.