From 19eacfbf54ec2b6183348ab0b82e38ccc50a89b2 Mon Sep 17 00:00:00 2001
From: Min Dong <mdong@odu.edu>
Date: Mon, 16 Sep 2019 15:24:20 -0400
Subject: [PATCH] * Committed: Original user-invocable "g09slurm" from Wahab  
 and the "g09.slurm" backend script.

  Signatures:
    # -rwxr-xr-x 1 wpurwant users  394 2020-09-10 01:06:20 g09.slurm
    # -rwxr-xr-x 1 wpurwant users 1120 2019-09-16 15:24:20 g09slurm
    # 387f828b04454678b23b05af61e4f334  g09.slurm
    # 9ee4bfcfad766165a81239cb13d7ef30  g09slurm
    # e0dbc8b24aeecbbecf7255a3e3f84dc3fc3a422f  g09.slurm
    # d5a33e554766c41f17f6839242c5c7f4d60e7fe4  g09slurm

  g09.slurm is originally located at
  /cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm
---
 turing/calculations/g09/g09.slurm | 18 +++++++++++
 turing/calculations/g09/g09slurm  | 53 +++++++++++++++++++++++++++++++
 2 files changed, 71 insertions(+)
 create mode 100755 turing/calculations/g09/g09.slurm
 create mode 100755 turing/calculations/g09/g09slurm

diff --git a/turing/calculations/g09/g09.slurm b/turing/calculations/g09/g09.slurm
new file mode 100755
index 0000000..d91fd90
--- /dev/null
+++ b/turing/calculations/g09/g09.slurm
@@ -0,0 +1,18 @@
+#!/bin/tcsh
+
+setenv  g09root /cm/shared/apps/gaussian/g09revD.01
+
+if ($?USETMPFS ) then
+	setenv        tmpG09 /tmp/${SLURM_JOB_NAME}.o${SLURM_JOB_ID}.tmp
+else
+	setenv        tmpG09 /${SLURM_SUBMIT_DIR}/${SLURM_JOB_NAME}.o${SLURM_JOB_ID}.tmp
+endif
+
+mkdir                $tmpG09
+setenv  GAUSS_SCRDIR $tmpG09
+
+source $g09root/g09/bsd/g09.login
+
+g09 < $1
+
+rmdir --ignore-fail-on-non-empty  $tmpG09
diff --git a/turing/calculations/g09/g09slurm b/turing/calculations/g09/g09slurm
new file mode 100755
index 0000000..43274b5
--- /dev/null
+++ b/turing/calculations/g09/g09slurm
@@ -0,0 +1,53 @@
+#!/bin/bash
+
+if [ $# -lt 1 ]; then
+	echo "Error: Missing Gaussian G09 input file"
+	exit -1
+fi
+
+if [ $# -lt 2 ]; then
+	echo "Error: require a filename for Gaussian G09 output"
+	exit -1
+fi
+
+if [ ! -r $1  ]; then
+	echo "Error: Unable to open Gaussian G09 input file"
+	exit -1
+fi
+
+input_file=$1
+output_file=$2
+begin_date=$3
+
+ncpus=$(grep -w nprocshared ./$1|awk '{print gensub("%nprocshared=","","G")}'|grep -v !)
+
+if [ -z "$ncpus" ]; then
+	ncpus=$(grep -w nproc ./$1|awk '{print gensub("%nproc=","","G")}'|grep -v !)
+fi
+
+if [ -z "$ncpus" ]; then
+	ncpus=1
+fi
+
+if [ -z "$begin_date" ]; then
+	begin_date=now
+fi
+
+if [ -f "$output_file" ]; then
+        read -p "Output file $output_file already exists, do you want overwrite? [N/y]" confirm
+
+        if [ "$confirm" = "y" ]; then
+                > "$output_file"
+        fi
+fi
+
+#--partition=phi	           \
+
+/shared/apps/common/slurm/current/bin/sbatch \
+	--job-name=G09-$input_file \
+	--ntasks=1                 \
+	--cpus-per-task=$ncpus     \
+	--output=$output_file	   \
+	--begin=$begin_date	   \
+	/cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm $input_file
+