Q-Chem Sample Outputs Comparison Utilities
(updated 04/19/2007)
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The purpose of this utility is to compare your sample outputs
with reference outputs in $QC/samples/qcref directory.
Please download the package here.
NOTE: Currently only Linux 64bit systems are supported
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1. Installation
Unpack the package and copy the following files to your $QC/bin directory:
diffParseAlone.exe mergeLines.exe monCompare.csh tablecompare.csh diff_simple.perl
2. Usage
Change directory to your $QC/samples directory, where your output files also reside, do the following
setenv QCREF $QC/samples/qcref (in csh shell)
QCREF=$QC/samples/qcref; export QCREF (in bash shell)
To compare all the outputs with reference output in $QCREF, do
tablecompare.csh
To compare a single file, do
monCompare.csh -v B3LYP_water.out
3. Questions and Help
email support@q-chem.com for problems or questions
