--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/gaussian.xml	Tue Sep 18 23:03:01 2012 -0400
@@ -0,0 +1,52 @@
+<tool id="gaussian" name="Gaussian" version="1.0.0">
+<!--
+Copyright (C) 2012
+Ying Zhang <zhang@hpc.ufl.edu> and Oleksandr Moskalenko <om@hpc.ufl.edu>
+University of Florida Research Computing
+-->
+  <description>Computational Chemistry software for electronic structure modeling.</description>
+  <command interpreter="python">gaussian.py $__user_name__ $infile</command>
+  <inputs>
+        <param format="txt" name="infile" type="data" label="Gaussian Input File"/>
+  </inputs>
+  <outputs>
+        <data format="txt" name="outfile" type="data" from_work_dir="gaussian.log" label="${tool.name} on ${on_string}: Output" />
+  </outputs>
+  <!--
+  <stdio>
+        <exit_code range="1:"   level="fatal"   description="Tool Error - see debug log." />
+        <exit_code range="2:"   level="fatal"   description="Unauthorized user - see help." />
+  </stdio>
+  -->
+  <tests>
+    <test>
+      <param name="infile" value="chemistry/gaussian/gaussian.com"/>
+      <output name="outfile" file="chemistry/gaussian/gaussian.log"/>
+    </test>
+</tests>
+
+  <help>
+**Gaussian version g09**
+
+Gaussian is Electronic Structure Modeling Software. It has license restrictions.
+To run it you must sign the Gaussian Confidentiality Agreement. The agreement
+form is available in NPB 2238 during normal business hours.
+
+
+Running Gaussian from Galaxy is currently in testing stage. Please report any
+problems to the `UF HPC Support &lt;http://support.hpc.ufl.edu&gt;`_.
+
+
+Batch job resource request can be specified at the beginning of the input file
+as in the following example:
+
+&#37;nproc=8 - number of cores (ppn).
+
+&#37;mem=2000mb - memory size (pmem) can be set in kb, mb, gb, kw, mw, or gw. Words are used as the default.
+
+!walltime=12:00:00 - run time (walltime) in HH:MM:SS format.
+
+
+Detailed information on program usage is available from `the Gaussian website &lt;http://www.gaussian.com/&gt;`_.
+  </help>
+</tool>