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ctest tolerance for csa emin inreased to 5.0
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 4 Mar 2016 04:18:00 +0000
(
05:18
+0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 4 Mar 2016 04:18:00 +0000
(
05:18
+0100)
ctest/csa_energy_check.sh
patch
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diff --git
a/ctest/csa_energy_check.sh
b/ctest/csa_energy_check.sh
index
c20f3e9
..
56507fb
100755
(executable)
--- a/
ctest/csa_energy_check.sh
+++ b/
ctest/csa_energy_check.sh
@@
-12,8
+12,8
@@
fi
emin=`grep jlee $file |awk '{print $10}'`
echo 'Emin= ' $emin
echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
emin=`grep jlee $file |awk '{print $10}'`
echo 'Emin= ' $emin
echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
-if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>1.0"|bc -l` != "0" ]; then
- echo 'ERROR difference from reference emin -215.41208 greater than 1.0'
+if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin -215.41208 greater than 5.0'
exit 1
fi
exit 1
fi