PSI4

PSI4 is an open-source quantum chemistry software. It provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. here

Available containers

Name	sha256	mpi	labels	descripion
Singularity.PSI4-1.3.2-foss-2021b-Python-3.9.6.localimage.sif	008ee02a20bba9fad7605410a8dd26eda223bdfbb0d41d80bd1f88d780db3721	none	none	benchmark

Running the container

Example invocation of PSI4 benchmark

# Note: $PLCR is base path of container repository and $CONT is the container filename
cd $TMPDIR
cat > input << EOF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EOF
cat input | base64 -d | gzip -d > input.dat
export OMP_PROC_BIND=close
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export NUM_THREADS=$SLURM_CPUS_PER_TASK
export PSI_SCRATCH="$TMPDIR/"
time srun --cpu-bind=cores singularity -s run -B $PWD:/host_pwd -B "$TMPDIR/" --pwd /host_pwd $PLCR/images/$CONT psi4 -i input.dat -o output.dat -n $SLURM_CPUS_PER_TASK -s "$TMPDIR/" #NTASKS