added psii4 submit script

Author: kfir4444

arc/settings/submit.py

@@ -124,6 +124,33 @@
 cp input.log  $SubmitDir/
 rm -rf  $WorkDir
 
+""",
+
+        'psi4': """#!/bin/bash -l
+#SBATCH -p normal
+#SBATCH -J {name}
+#SBATCH -N 1
+#SBATCH -n {cpus}
+#SBATCH --time={t_max}
+#SBATCH --mem-per-cpu={memory}
+#SBATCH -o out.txt
+#SBATCH -e err.txt
+
+echo "============================================================"
+echo "Job ID : $SLURM_JOB_ID"
+echo "Job Name : $SLURM_JOB_NAME"
+echo "Starting on : $(date)"
+echo "Running on node : $SLURMD_NODENAME"
+echo "Current directory : $(pwd)"
+echo "============================================================"
+
+touch initial_time
+
+conda activate psi4_env
+psi4 input.dat
+
+touch final_time
+
 """,
         'molpro': """#!/bin/bash -l
 #SBATCH -p long