Q-Chem Sample Outputs Comparison Utilities

(updated 04/19/2007)

 

********************************************
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
********************************************

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