Support for Firefly 7.1.G Output files in Avogadro?

Dear Avogadro Developers:

Is it planned to add support for visualizing output files from Firefly
version 7.1.G (formerly PC GAMESS)? There has been some changes in headers
and some other minor changes in the output files that make it such that
Avogadro can no longer properly parse files from Firefly version 7.1.G.
Adding support for visualizing of jobs from this newer version (now
completely separate from GAMESS-US) would be greatly appreciated.

In particular, I am interested to use Avogadro as the default GUI
visualization program for Firefly 7.1.G and later output files on the Mac OS
X platform (for Leopard and Snow Leopard).

Many Thanks,

Thomas Patko

Is it planned to add support for visualizing output files from Firefly version 7.1.G (formerly PC GAMESS)? There has been some changes in headers and some other minor changes in the output files that make it such that Avogadro can no longer properly parse files from Firefly version 7.1.G.

This would be a matter of a change in Open Babel, which is used to parse the output files. I suspect it’s a relatively easy fix, if you could send me some of the Firefly files which don’t work. I may just want to add a “Firefly” format to OB.

In particular, I am interested to use Avogadro as the default GUI visualization program for Firefly 7.1.G and later output files on the Mac OS X platform (for Leopard and Snow Leopard).

Well, that’s a nice feature, since I could put the fixes into the “nightly” Mac builds of Avogadro.

If you can e-mail me the examples, or point me at a URL, I’ll take a look.

Thanks and best regards,
-Geoff

Hello Geoffrey:

Please see my replies interjected below. Thank you very much for your offer
to help with this request.

Regards,

Thomas

On Mon, Jan 11, 2010 at 2:40 PM, Geoffrey Hutchison <
geoff.hutchison@gmail.com> wrote:

Is it planned to add support for visualizing output files from Firefly
version 7.1.G (formerly PC GAMESS)? There has been some changes in headers
and some other minor changes in the output files that make it such that
Avogadro can no longer properly parse files from Firefly version 7.1.G.

This would be a matter of a change in Open Babel, which is used to parse
the output files. I suspect it’s a relatively easy fix, if you could send me
some of the Firefly files which don’t work. I may just want to add a
"Firefly" format to OB.

Actually adding a new dedicated “Firefly” format to OpenBabel would be
terrific, and it would seem facilitate the features that would be beneficial
in Avogadro such as visualizing geometry optimizations, orbitals,
vibrational frequencies,…etc.

In particular, I am interested to use Avogadro as the default GUI
visualization program for Firefly 7.1.G and later output files on the Mac OS
X platform (for Leopard and Snow Leopard).

Well, that’s a nice feature, since I could put the fixes into the "nightly"
Mac builds of Avogadro.

If you can e-mail me the examples, or point me at a URL, I’ll take a look.

I have run the standard test set as examples. You can download them using
the link below:

http://dl.dropbox.com/u/559790/Firefly-7.1.G-OutputFiles.zip

A link to the public Firefly for Mac page is below, followed by a link to
the beta webpage (the beta page has the current build of Firefly for Mac
7.1.G whereas the public as the older PC GAMESS / Firefly 7.1.F release).
Contacting the Firefly project you will get the password to run the
installer to load Firefly onto your system (it works for Leopard & Snow
Leopard). After that you can run any job that Firefly supports. The
documentation is not quite fully updated as we would like to migrate from
MacMolPlt as the default GUI tool to Avogadro as the default GUI tool (once
the file format is supported). Making this change in the job launch
application is quite trivial (just change the text in the internal
configuration file). Any job launch app that has GUI at the end of of the
app name will loads the final output file into both TextWrangler (view text
file) and the selected GUI visualization software (currently still set to
MacMolPlt).

http://classic.chem.msu.su/gran/gamess/macosx.html

http://classic.chem.msu.su/gran/gamess/macosx_beta.html

Thanks and best regards,
-Geoff