Mercurial > repos > malex > gaussian
diff gaussian.xml @ 2:ed472dc06c20 draft default tip
Uploaded 1.0.0
| author | malex |
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| date | Tue, 18 Sep 2012 23:03:01 -0400 |
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--- /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 <http://support.hpc.ufl.edu>`_. + + +Batch job resource request can be specified at the beginning of the input file +as in the following example: + +%nproc=8 - number of cores (ppn). + +%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 <http://www.gaussian.com/>`_. + </help> +</tool>