Added bash orca script

Author: RackS103

Diff for: orcabatch.sh

@@ -0,0 +1,44 @@
+#!/bin/bash
+echo 'Batch Orca Runner, Rac Mukkamala'
+echo $'Please acknowledge use of this script as follows:\n'
+echo 'Mukkamala, R (2020) Batch ORCA Script (Version 1.0) [Source code].'
+echo 'https://github.com/RackS103/Batch-ORCA-Script'
+echo $'\nStarting batch job....\n'
+cd $1
+Errors=[]
+
+orca_path=$(cat batch_orca_params.txt | head -1 | sed 's/PATH: //')
+inp_header=$(cat batch_orca_params.txt | head -2 | tail -1 | sed 's/HEADER: //')
+
+for input in *.inp
+do
+  filename=$(echo $input | sed 's/\.inp//')
+  
+  if grep -q "$inp_header" "$filename.inp";
+  then
+    mkdir "$filename"
+    mv "$filename.inp" $filename
+    echo "$filename: Correct input parameters, Starting ORCA..."
+    "$orca_path" "$filename/$filename.inp" > "$filename/$filename.output" &
+    process_id=$!
+    wait $process_id
+
+    if grep -q 'ORCA TERMINATED NORMALLY' "$filename/$filename.output";
+    then
+      echo "$filename: Success! ORCA terminated normally!"
+    else
+      echo "$filename: ERROR! ORCA had an runtime issue."
+      Errors+="$filename"
+    fi
+    
+  else
+    echo "$filename: ERROR! Incorrect ORCA input file parameters."
+    echo "The proper input header is $inp_header"
+    Errors+="$filename"
+  fi
+  echo $'Moving on to the next file...\n'
+done
+
+echo 'Batch ORCA job finished'
+echo 'The following files had errors:'
+echo ${Errors[*]}