Bug#540813: ITP: gamessq -- gamess scheduling frontend
Patrick Winnertz
Severity: wishlist
Owner: Patrick Winnertz <win...@debian.org>
* Package name : gamessq
Version : 1.1
Upstream Author : Brett Bode <br...@scl.ameslab.gov>
* URL : http://www.msg.chem.iastate.edu/GAMESS/GamessQ/
* License : GPLv3
Programming Lang: C
Description : gamess scheduling frontend
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.
..
Key Features:
* Automatic execution of GAMESS jobs.
* Allows you to specify the number of processors to use for each job.
* Advanced process management allowing the user to pause and resume jobs
without loosing data.
* Backend daemon keeps the queue active even when you close the interface
or log out.
* Batch job operations. Every job operation can be done to multiple jobs
at a time, allowing you to more easily manage a large queue.
* A command line interface allowing you to manage the entire queue without
a GUI.
* Interface provided in MacMolPlt to send GAMESS jobs to gamessQ and in
gamessQ to open the output in MacMolPlt.
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Michael Banck
On Mon, Aug 10, 2009 at 03:37:23PM +0200, Patrick Winnertz wrote:
> * Package name : gamessq
> Version : 1.1
> Upstream Author : Brett Bode <br...@scl.ameslab.gov>
> * URL : http://www.msg.chem.iastate.edu/GAMESS/GamessQ/
> * License : GPLv3
> Programming Lang: C
> Description : gamess scheduling frontend
> 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.
Are you sure such specialized software is useful? I assume this will go
into contrib, as gamess itself is (AFAIK) non-free?
Maybe having a general-purpose job scheduler or some local-job
application which also supports free codes would be better.
Just my two cents, anyway.
Michael
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Patrick Winnertz
> Are you sure such specialized software is useful? I assume this will
> go into contrib, as gamess itself is (AFAIK) non-free?
Yepp, indeed, gamess is not available in debian (due to license issues),
but can freely downloaded from the website of the group.
I'm not sure if this really belongs into contrib, it's starting up and
working without gamess around, but without gamess around you can't
start the processing.
> Maybe having a general-purpose job scheduler or some local-job
> application which also supports free codes would be better.
Well. there is no other job scheduler around. As this eases the
handling of gamess very much, this should surely be packaged.
If you can step up with a better alternative, please do :) I'm using
gamess on a regular basis and I don't know another alternative for job
scheduling.
Greetings
Winnie
Michael Banck
On Tue, Aug 11, 2009 at 10:16:44AM +0200, Patrick Winnertz wrote:
> > Are you sure such specialized software is useful? I assume this will
> > go into contrib, as gamess itself is (AFAIK) non-free?
> Yepp, indeed, gamess is not available in debian (due to license issues),
> but can freely downloaded from the website of the group.
>
> I'm not sure if this really belongs into contrib, it's starting up and
> working without gamess around, but without gamess around you can't
> start the processing.
Is it still useful for manual post-processing or input-generation of
Gamess jobs? In that case, I guess it would be fine to go in main.
(Though note that maybe avogadro can do the same, is fully Free Software
and has an active upstream)
> > Maybe having a general-purpose job scheduler or some local-job
> > application which also supports free codes would be better.
> Well. there is no other job scheduler around. As this eases the
> handling of gamess very much, this should surely be packaged.
>
> If you can step up with a better alternative, please do :) I'm using
> gamess on a regular basis and I don't know another alternative for job
> scheduling.
Well, for general-purpose job scheduling, see recent threads on
debian-science. There are at least slurm-llnl and gridengine (though
both very heavy-weight), plus a possible upload of openpbs/torque and
several smaller ones.
If you ask for a Gamess-specific scheduler, I guess you are right that
there are currently no alternatives in the archive.
cheers,
Michael
Manuel Prinz
> Well, for general-purpose job scheduling, see recent threads on
> debian-science. There are at least slurm-llnl and gridengine (though
> both very heavy-weight),
Though SLURM is not the smallest resource manager around, it's very,
very easy to set up and maintain -- and well documented. (I know people
using it on multi-core desktop machines.) GAMESS input file creation
could probably be scripted and used in SLURM via hooks.
That said, I have nothing against GamessQ being in Debian. I'd be quite
nice to have Gamess in main, though. But that's not going to happen, I
fear...
Best regards
Manuel