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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.1//EN"
"http://www.w3.org/TR/xhtml11/DTD/xhtml11.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta content="text/xhtml+xml; charset=UTF-8" http-equiv="content-type" />
<title>GamessQ</title>
</head>
<body>
<h1 align="center">GamessQ Version 1.2.2</h1>
<h2 align="center">A companion to <a href="https://www.msg.chem.iastate.edu/GAMESS/">GAMESS</a> and <a href="https://brettbode.github.io/wxmacmolplt/">MacMolPlt</a></h2>
<h3 align="left">What is it?</h3>
<p align="left">Very simply gamessQ provides a queueing functionality for GAMESS computations running on your local desktop/laptop. gamessQ is a gui application and provides drag and drop fucntionality for running jobs with gamess that would otherwise require the use of the command line.</p>
<h3 align="left">Key Features:</h3>
<ul>
<li>Runs on Mac OS X, Windows and Linux</li>
<li>Automatic execution of GAMESS jobs.</li>
<li>Allows you to specify the number of processors to use for each job.</li>
<li>Advanced process management allowing the user to pause and resume jobs
without loosing data.</li>
<li>Backend daemon keeps the queue active even when you close the interface or
log out(Mac OS X and Linux).</li>
<li>Batch job operations. Every job operation can be done to multiple jobs at a
time, allowing you to more easily manage a large queue.</li>
<li>A command line interface allowing you to manage the entire queue without a
GUI (see the Man page for details)</li>
<li>Interface provided in MacMolPlt to send GAMESS jobs to gamessQ and in gamessQ to open the output in MacMolPlt.</li>
<li><a href="gamessQ.html">gamessQ manual</a></li>
</ul>
<h3>It does not provide:</h3>
<ul>
<li>The ablity to send tasks to other hosts.</li>
<li>The ability to run programs other than GAMESS</li>
</ul>
<h2>Download:</h2>
<p>Precompiled binaries are available for MacOS X and Windows. A source code tar file is provided for Linux (refer to the INSTALL file in the tar file for installation instructions).</p>
<p>gamessQ for MacOS X (universal binary)</p>
<p>gamessQ for Windows</p>
<p>Source code (under GPL 3 license)</p>
<h2>A Quick Walkthrough:</h2>
<p>The first time you start GamessQ, you should be presented with a
configuration dialog. The most important things here are the spool directory
and the GAMESS path. Note: these paths are passed to csh scripts which do not like spaces or other
special characters so please use a simple path with no spaces.</p>
<p><b>Spool Directory:</b> This is the location where gamessq will store all
its temporary data. Every time you add a job to the queue, the input file will
get copied here, and the output files will be stored here until the job is
removed from the queue. Unless you have a good reason to change the location,
the default should work just fine for most people.</p>
<p><b>GAMESS Path:</b> This is the directory containing the GAMESS
executables.</p>
<p>Now that you've set up a few things, you're ready to enqueue a fiew jobs. To
add jobs to the queue, you have a couple options. You can click the add button
on the left of the toolbar, or you can simply drag and drop into the window
(windows and linux) or onto the icon (Mac OS X). You will then be asked how
many processors you want to use for those jobs.</p>
<p>You can now close the GamessQ window, and go do something else, and your
jobs will be run in the background. GamessQ has a part of the program that runs
in the background (or as a tray icon in windows) that keeps the queue moving
even when you close the main window. Under Mac OS X and Linux your jobs will
keep going even when you log out.</p>
<p>Once a job is completed there are two different ways you can save it back to
a useful location. You can click Job>Save to File, which will pop up a save
dialog where you can tell it where and under what name you want the file saved,
it will then save two (or three for some jobs) files: <i>filename</i>.log,
<i>filename</i>.dat and possibly <i>filename</i>.irc. You can also click
Job>Save to Folder, which will save the output files to <i>JobName</i>.log,
<i>JobName</i>.dat, and <i>JobName</i>.dat, this option allows you to save the
output from multiple jobs at the same time.</p>
<h3>Have a problem or request?</h3>
<p>Please <a href="https://github.com/brettbode/GamessQ/issues">create an issue</a> for
any problems or feature requests.</p>
</body>
</html>