Release Schedule

Hi all.

With the upcoming of a long awaited release of Avogadro,
I would like to draw your attention to two points.

The first one relates to orbitals display and was discussed some
times ago.
Due to the complexity of gaussian output files and, mainly,
different orientations in the log file and the fchk one, orbitals are
not correctly oriented when the fchk file is automatically opened
when reading the log one. This is not the case if the fchk file
is read separately. This problem is very clearly explained on
the AIM site: http://aim.tkgristmill.com/knownissues.html.
This may also impact on the “Conformer view”, leaving only
one set of coordinates instead of all optimization steps.
My suggested patch to OB “gaussformat.cpp” alleviates this
problem, but it may be preferable to dissociate things,
that is, read log files and display frequencies without reading
orbitals. I feel this point as very important since the present
version would give a poor image of an otherwise excellent
and more and more powerful program.

The second one is the absence of translations in the Windows
version. I received today the third request from french users
on directives to activate french menus. The solution has
already been mentioned by Konstantin if I am correct and works.
It would be nice to incorporate a Linux or Mac i18n folder in
the distribution or, at least, to give directions on how to proceed
on the wiki. Or make one such archive downloadable.

Pardon this verbose message.

Best regards,

Louis

On Jan 22, 2011, at 10:01 PM, Marcus D. Hanwell wrote:

Is this the big blocker, or are there more that people haven’t raised yet?

I’ve made a quick pass through the tracker, and that was the most obvious blocker.

Here are a few other things which need fixing or verifying:
https://sourceforge.net/tracker/?func=detail&aid=3108796&group_id=165310&atid=835077
https://sourceforge.net/tracker/?func=detail&aid=3106035&group_id=165310&atid=835077
https://sourceforge.net/tracker/?func=detail&aid=3103523&group_id=165310&atid=835077
https://sourceforge.net/tracker/?func=detail&aid=3102431&group_id=165310&atid=835077

-Geoff


Prof. Geoffrey Hutchison
Assistant Professor, Department of Chemistry
University of Pittsburgh
http://hutchison.chem.pitt.edu/
Office: (412) 648-0492

On Sun, Jan 23, 2011 at 7:16 PM, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:

On Jan 22, 2011, at 10:01 PM, Marcus D. Hanwell wrote:

Is this the big blocker, or are there more that people haven’t raised yet?

I’ve made a quick pass through the tracker, and that was the most obvious blocker.

Here are a few other things which need fixing or verifying:
Avogadro / Old Bugs / #506 Avogadro Archlinux and Fedora distribution packages crash

Addressed in the SIP patch I proposed, applies cleanly to both
branches, I intend to merge this shortly.

Avogadro / Old Bugs / #503 (master) Crash when deleting atoms with bond dialog open
Avogadro / Old Bugs / #501 Crash on drawing after atom removal
Avogadro / Old Bugs / #500 Crash if extra H is drawn in "Adjust hydrogens" mode

I will look into these, I am using Qt 4.7.1 and should be able to
backtrace through them in the morning if I can reproduce them.

Marcus