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1 parent f95d221 commit d5a517a87b08d59735e5fb74c243670195ddace5 chris0076 committed
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0 bin/fileparser → bin/fileparser/fileparser
File renamed without changes.
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BIN bin/fileparser/fileparser.exe
Binary file not shown.
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12 bin/gjfwriter/data/2
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8 bin/gjfwriter/data/3
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25 bin/gjfwriter/data/4
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19 bin/gjfwriter/data/5
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23 bin/gjfwriter/data/6
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49 bin/gjfwriter/data/7
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17 bin/gjfwriter/data/8
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32 bin/gjfwriter/data/9
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47 bin/gjfwriter/data/CCC
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39 bin/gjfwriter/data/CNN
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View
35 bin/gjfwriter/data/CON
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35 bin/gjfwriter/data/CSN
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47 bin/gjfwriter/data/TCC
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View
39 bin/gjfwriter/data/TNN
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View
35 bin/gjfwriter/data/TON
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View
35 bin/gjfwriter/data/TSN
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View
4 bin/gjfwriter/data/a
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View
4 bin/gjfwriter/data/b
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View
4 bin/gjfwriter/data/c
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View
6 bin/gjfwriter/data/d
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8 bin/gjfwriter/data/e
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View
6 bin/gjfwriter/data/f
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View
6 bin/gjfwriter/data/g
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View
8 bin/gjfwriter/data/h
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View
10 bin/gjfwriter/data/i
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View
25 bin/gjfwriter/data/j
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View
28 bin/gjfwriter/data/k
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View
12 bin/gjfwriter/data/l
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View
BIN bin/gjfwriter → bin/gjfwriter/gjfwriter
Binary file not shown.
View
BIN bin/gjfwriter/gjfwriter.exe
Binary file not shown.
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50 bin/jobwriter/data/bjob.txt
@@ -0,0 +1,50 @@
+#!/bin/csh
+#PBS -l walltime={time}
+#PBS -l ncpus={ncpus}
+#PBS -o {name}.obj
+#PBS -joe
+#PBS -m bea
+#PBS -M {email}
+
+
+# Make the module command available
+source /usr/share/modules/init/csh
+
+set echo
+
+# Load the gaussian module
+module load gaussian09
+
+
+# Copy the input files to the scratch directory.
+# The scratch directory offers large capacity and high performance,
+# HOWEVER: it is not permanent storage and may be removed automatically
+# when the job ends.
+cp $HOME/{name}.gjf $SCRATCH
+
+# move to the scratch directory
+
+cd $SCRATCH
+
+
+# Define OMP_NUM_THREADS
+setenv OMP_NUM_THREADS 16
+
+# Use SCRATCH_RAMDISK for intermediate files
+setenv GAUSS_SCRDIR $SCRATCH_RAMDISK
+
+# Execute Gaussian 09, writing the output files in the scratch directory.
+# Use omplace to run the job
+omplace -nt $OMP_NUM_THREADS g09 < {name}.gjf >& {name}.log
+
+# ******** IMPORTANT ****************
+# Remember to move the checkpoint file to the file archiver
+# (so that it can be reused) when the job completes.
+# Here it is called 'TON_B25i_mPW3PBE_6_31d_DFT.chk'
+#
+# You will also want to copy the log file to a permanent directory
+# Here we copy it back to a subdirectory of the home directory
+# *************************************
+
+cp {name}.chk $HOME/{name}.chk
+cp {name}.log $HOME/{name}.log
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17 bin/jobwriter/data/gjob.txt
@@ -0,0 +1,17 @@
+#!/bin/bash
+#PBS -l nodes={nodes}
+#PBS -l walltime={time}
+#PBS -o {name}.out
+#PBS -e {name}.err
+#PBS -m bea
+#PBS -M {email}
+#PBS -A TG-CHE120009
+#PBS -V
+cd $PBS_O_WORKDIR
+export GAUSS_SCRDIR=/state/partition1/${{USER}}/${{PBS_JOBID}}
+. /etc/profile.d/modules.sh
+module load gaussian
+exe=`which g09`
+/usr/bin/time $exe < {name}.gjf> {name}.log
+
+mv {name}.* $HOME/done/
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17 bin/jobwriter/data/tjob.txt
@@ -0,0 +1,17 @@
+#!/bin/bash
+#PBS -l nodes={nodes}
+#PBS -l walltime={time}
+#PBS -o {name}.out
+#PBS -e {name}.err
+#PBS -m bea
+#PBS -M {email}
+#PBS -A TG-CHE120009
+#PBS -V
+cd $PBS_O_WORKDIR
+export GAUSS_SCRDIR=/state/partition1/${{USER}}/${{PBS_JOBID}}
+. /etc/profile.d/modules.sh
+module load gaussian
+exe=`which g09`
+/usr/bin/time $exe < {name}.gjf> {name}.log
+
+mv {name}.* $HOME/done/
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0 bin/jobwriter → bin/jobwriter/jobwriter
File renamed without changes.
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BIN bin/jobwriter/jobwriter.exe
Binary file not shown.
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4 fileparser/build.sh
@@ -9,8 +9,8 @@ PROGRAM=${PWD##*/}
$WINPYTHON $PYINSTALLER/pyinstaller.py --onefile $PROGRAM.py
python $PYINSTALLER/pyinstaller.py --onefile $PROGRAM.py
-cp dist/$PROGRAM.exe ../bin/$PROGRAM.exe
-cp dist/$PROGRAM ../bin/$PROGRAM
+cp dist/$PROGRAM.exe ../bin/$PROGRAM/$PROGRAM.exe
+cp dist/$PROGRAM ../bin/$PROGRAM/$PROGRAM
rm warn$PROGRAM.txt
rm logdict*.log
View
5 gjfwriter/build.sh
@@ -9,8 +9,9 @@ PROGRAM=${PWD##*/}
$WINPYTHON $PYINSTALLER/pyinstaller.py --onefile $PROGRAM.py
python $PYINSTALLER/pyinstaller.py --onefile $PROGRAM.py
-cp dist/$PROGRAM.exe ../bin/$PROGRAM.exe
-cp dist/$PROGRAM ../bin/$PROGRAM
+cp dist/$PROGRAM.exe ../bin/$PROGRAM/$PROGRAM.exe
+cp dist/$PROGRAM ../bin/$PROGRAM/$PROGRAM
+cp -r data ../bin/$PROGRAM
rm warn$PROGRAM.txt
rm logdict*.log
View
5 jobwriter/build.sh
@@ -9,8 +9,9 @@ PROGRAM=${PWD##*/}
$WINPYTHON $PYINSTALLER/pyinstaller.py --onefile $PROGRAM.py
python $PYINSTALLER/pyinstaller.py --onefile $PROGRAM.py
-cp dist/$PROGRAM.exe ../bin/$PROGRAM.exe
-cp dist/$PROGRAM ../bin/$PROGRAM
+cp dist/$PROGRAM.exe ../bin/$PROGRAM/$PROGRAM.exe
+cp dist/$PROGRAM ../bin/$PROGRAM/$PROGRAM
+cp -r data ../bin/$PROGRAM
rm warn$PROGRAM.txt
rm logdict*.log

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