From 7dc03821a8c4e20cf13f36eb8bd1a238d8b6c3c5 Mon Sep 17 00:00:00 2001
From: Wirawan Purwanto <wpurwant@turing.hpc.odu.edu>
Date: Thu, 3 Dec 2020 14:57:30 -0500
Subject: [PATCH] * g09slurm initial update: correctly parse nprocshared /
 nproc in link0   command in a case-insensitive manner.

---
 turing/calculations/g09/g09slurm | 75 +++++++++++++++++++++++++-------
 1 file changed, 59 insertions(+), 16 deletions(-)

diff --git a/turing/calculations/g09/g09slurm b/turing/calculations/g09/g09slurm
index 43274b5..abcb5eb 100755
--- a/turing/calculations/g09/g09slurm
+++ b/turing/calculations/g09/g09slurm
@@ -1,34 +1,60 @@
 #!/bin/bash
+#
+# GAUSSIAN09 SUBMISSION SCRIPT
+#
+# Author: ODU Research Computing Services
+#
+# Usage: g09slurm INPUT_FILE.com [OUTPUT_FILE.out] [START_TIME]
+
+
+usage () {
+        echo "Usage: g09slurm INPUT_FILE.com [OUTPUT_FILE.out] [START_TIME]"
+        echo "Please refer to https://wiki.hpc.odu.edu/Software/Gaussian for more information"
+}
+
+if [ "$1" == --help ]; then
+        echo "g09slurm - Gaussian09 submission script"
+        usage
+        exit 0
+fi
 
 if [ $# -lt 1 ]; then
 	echo "Error: Missing Gaussian G09 input file"
-	exit -1
+        usage >&2
+	exit 1
 fi
 
-if [ $# -lt 2 ]; then
-	echo "Error: require a filename for Gaussian G09 output"
-	exit -1
-fi
+input_file=$1
+output_file=$2
+begin_date=$3
+
 
 if [ ! -r $1  ]; then
 	echo "Error: Unable to open Gaussian G09 input file"
-	exit -1
+        usage >&2
+	exit 2
+fi
+
+if [ -z "$output_file" ]; then
+	output_file=${input_file%.[Cc][Oo][Mm]}.out
 fi
 
-input_file=$1
-output_file=$2
-begin_date=$3
 
-ncpus=$(grep -w nprocshared ./$1|awk '{print gensub("%nprocshared=","","G")}'|grep -v !)
+# Detect & support multicore Gaussian calculations
+
+ncpus=$(grep -E '^ *%' "$1" | grep -i -w nprocshared | awk '{ L = tolower($0); print gensub("%nprocshared=","","G", L)}')
 
 if [ -z "$ncpus" ]; then
-	ncpus=$(grep -w nproc ./$1|awk '{print gensub("%nproc=","","G")}'|grep -v !)
+	ncpus=$(grep -E '^ *%' "$1" | grep -i -w 'nprocs?' | awk '{ L = tolower($0); print gensub("%nprocs?=","","G", L)}')
 fi
 
 if [ -z "$ncpus" ]; then
 	ncpus=1
 fi
 
+
+# Allow delayed start
+
 if [ -z "$begin_date" ]; then
 	begin_date=now
 fi
@@ -38,16 +64,33 @@ if [ -f "$output_file" ]; then
 
         if [ "$confirm" = "y" ]; then
                 > "$output_file"
+        else
+                echo "Cancelling job submission" >&2
+                exit 1
         fi
 fi
 
-#--partition=phi	           \
+CLUSTER=$(cat /etc/cluster)
+case "$CLUSTER" in
+    wahab)
+        SBATCH=/shared/apps/common/slurm/current/bin/sbatch
+        ;;
+    turing)
+        SBATCH=/cm/shared/applications/slurm/current/bin/sbatch
+        ;;
+    *)
+        echo "Error: unsupported cluster. Please contact itshelp@odu.edu for assistance." >&2
+        exit 2
+        ;;
+esac
+
+GAUSSIAN_SCRIPT=/cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm
 
-/shared/apps/common/slurm/current/bin/sbatch \
-	--job-name=G09-$input_file \
+"$SBATCH" \
+	--job-name="G09-$input_file" \
 	--ntasks=1                 \
 	--cpus-per-task=$ncpus     \
-	--output=$output_file	   \
+	--output="$output_file"	   \
 	--begin=$begin_date	   \
-	/cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm $input_file
+	"$GAUSSIAN_SCRIPT"  "$input_file"