job

#!/usr/bin/bash

# ================= CONFIGURATION =================
# Define your ORCA paths
orca_5_path="/home/vport/software/orca_5_0_4/orca"
orca_6_path="/home/vport/software/orca_6_1_1/orca"

# Define your OpenMPI Base Directories (UPDATE THESE PATHS)
# Example: /usr/lib64/openmpi or /home/vport/opt/openmpi-4.1.1
MPI_411_HOME="/opt/openmpi-4.1.1" 
MPI_418_HOME="/opt/openmpi-4.1.8"
# =================================================

# Helper function to remove a specific path from a variable
# Usage: remove_path "variable_name" "path_to_remove"
remove_path() {
    local var_name=$1
    local path_to_remove=$2
    local current_val=${!var_name}

    # Use colon as delimiter for replacement
    # 1. Remove path from middle (:path:)
    # 2. Remove path from start (path:)
    # 3. Remove path from end (:path)
    # 4. Remove if it's the only path
    
    current_val=${current_val//:$path_to_remove:/:}
    current_val=${current_val/#$path_to_remove:/" "}
    current_val=${current_val/%:$path_to_remove/""}
    current_val=${current_val/#$path_to_remove/""}
    
    # Export the modified variable back
    export $var_name="$current_val"
}

# Default setup (ORCA 5 matches your default system environment)
orca_executable="$orca_5_path"

# Parse flags
while getopts ":v:" opt; do
  case $opt in
    v)
      if [[ $OPTARG == "6" ]]; then
        # --- SWITCH TO ORCA 6 ENVIRONMENT ---
        orca_executable="$orca_6_path"

        # 1. Remove default OpenMPI 4.1.1 from environment
        remove_path "PATH" "$MPI_411_HOME/bin"
        remove_path "LD_LIBRARY_PATH" "$MPI_411_HOME/lib"

        # 2. Add OpenMPI 4.1.8 to environment (Prepend to ensure priority)
        export PATH="$MPI_418_HOME/bin:$PATH"
        export LD_LIBRARY_PATH="$MPI_418_HOME/lib:$LD_LIBRARY_PATH"

      elif [[ $OPTARG != "5" ]]; then
        echo "Unsupported ORCA version. Use 6 or 5 (default)."
        exit 1
      fi
      ;;
    \?)
      echo "Invalid option: -$OPTARG"
      exit 1
      ;;
  esac
done

# Shift arguments to get the input file
shift $((OPTIND - 1))

if [ -z "$1" ]; then
    echo "Usage: $0 [-v 5|6] <input_file>"
    exit 1
fi

infile=$1
outfile="${infile%.*}.out"

# Debug: Uncomment the next line to check paths before running
echo -e "PATH: $PATH\nLD: $LD_LIBRARY_PATH\nEXE: $orca_executable"

# Run ORCA
$orca_executable "$infile" --use-hwthread-cpus > "$outfile"