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1 <tool id="gaussian" name="Gaussian" version="1.0.0">
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2 <!--
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3 Copyright (C) 2012
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4 Ying Zhang <zhang@hpc.ufl.edu> and Oleksandr Moskalenko <om@hpc.ufl.edu>
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5 University of Florida Research Computing
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6 -->
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7 <description>Computational Chemistry software for electronic structure modeling.</description>
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8 <command interpreter="python">gaussian.py $__user_name__ $infile</command>
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9 <inputs>
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10 <param format="txt" name="infile" type="data" label="Gaussian Input File"/>
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11 </inputs>
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12 <outputs>
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13 <data format="txt" name="outfile" type="data" from_work_dir="gaussian.log" label="${tool.name} on ${on_string}: Output" />
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14 </outputs>
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15 <!--
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16 <stdio>
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17 <exit_code range="1:" level="fatal" description="Tool Error - see debug log." />
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18 <exit_code range="2:" level="fatal" description="Unauthorized user - see help." />
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19 </stdio>
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20 -->
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21 <tests>
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22 <test>
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23 <param name="infile" value="chemistry/gaussian/gaussian.com"/>
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24 <output name="outfile" file="chemistry/gaussian/gaussian.log"/>
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25 </test>
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26 </tests>
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27
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28 <help>
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29 **Gaussian version g09**
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30
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31 Gaussian is Electronic Structure Modeling Software. It has license restrictions.
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32 To run it you must sign the Gaussian Confidentiality Agreement. The agreement
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33 form is available in NPB 2238 during normal business hours.
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34
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35
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36 Running Gaussian from Galaxy is currently in testing stage. Please report any
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37 problems to the `UF HPC Support <http://support.hpc.ufl.edu>`_.
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38
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39
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40 Batch job resource request can be specified at the beginning of the input file
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41 as in the following example:
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42
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43 %nproc=8 - number of cores (ppn).
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44
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45 %mem=2000mb - memory size (pmem) can be set in kb, mb, gb, kw, mw, or gw. Words are used as the default.
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46
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47 !walltime=12:00:00 - run time (walltime) in HH:MM:SS format.
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48
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49
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50 Detailed information on program usage is available from `the Gaussian website <http://www.gaussian.com/>`_.
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51 </help>
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52 </tool>
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