In my insignificant opinion, would be nice to have more functionality to the version 1.0, meaning things like being able to view the source code (code of the output) and being able to have nice representations of how the calculation proceeded in tables and graphs. For example, if there was an optimization, being able to display total energy vs steps. If it was single point calculation, being able to display convergence vs iterations. If those were vibrational calculations, display wavenumber vs intensity. These should be saveable in text and image formats
Jonas
Am 22.04.2009 15:05, schrieb Jonas Baltrusaitis:
In my insignificant opinion, would be nice to have more functionality
to the version 1.0, meaning things like being able to view the
source code (code of the output) and being able to have nice
Well, I would say that would be a good idea. While I would also like to
see this feature I think it is way more important to get 1.0.0 out of
the door. That would hopefully mean a bit press for us and because of
that more testing/testers, more bug reports and as a result of that
bugfixes.
The features you asked for can always be implemented in Avogadro 1.1 on
which the developers could focus after 1.0.0 is out of the door.
By the way: Did you report your ideas to the issue-tracker so that they
won’t get lost?
Carsten
Carsten Niehaus wrote:
Am 22.04.2009 15:05, schrieb Jonas Baltrusaitis:
In my insignificant opinion, would be nice to have more functionality
to the version 1.0, meaning things like being able to view the
source code (code of the output) and being able to have nice
Well, I would say that would be a good idea. While I would also like to
see this feature I think it is way more important to get 1.0.0 out of
the door. That would hopefully mean a bit press for us and because of
that more testing/testers, more bug reports and as a result of that
bugfixes.
The features you asked for can always be implemented in Avogadro 1.1 on
which the developers could focus after 1.0.0 is out of the door.
I agree with Carsten here. It is very important to get 1.0 out of the
door, commit to a stable API and hopefully get more people developing
with the Avogadro library. The features you mention could all be
implemented in plugins, Avogadro will never be “finished” as there is
always a new feature someone will want, a bug fix, an optimization…
I quite honestly envision 1.1/1.2 being the version (1.1 development,
1.2 stable release) where lots of extra features get implemented. That
is assuming we get the API right now and have produced something that is
as extensible as we hope using plugins. I am hoping to get far better MD
support in too, as that is quite neglected right now.
I am afraid to overcrowd the request list. But I’ll do that
— On Wed, 4/22/09, Marcus D. Hanwell marcus@cryos.org wrote:
From: Marcus D. Hanwell marcus@cryos.org
Subject: Re: [Avogadro-devel] In my insignificant opinion…
To: “Carsten Niehaus” cniehaus@gmx.de
Cc: jasius_1@yahoo.com, avogadro-devel@lists.sourceforge.net
Date: Wednesday, April 22, 2009, 6:59 AM
Carsten Niehaus wrote:
Am 22.04.2009 15:05, schrieb Jonas Baltrusaitis:
In my insignificant opinion, would be nice to have
more functionality
to the version 1.0, meaning things like being
able to view the
source code (code of the output) and being able
to have nice
Well, I would say that would be a good idea. While I
would also like to
see this feature I think it is way more important to
get 1.0.0 out of
the door. That would hopefully mean a bit press for us
and because of
that more testing/testers, more bug reports and as a
result of that
bugfixes.
The features you asked for can always be implemented
in Avogadro 1.1 on
which the developers could focus after 1.0.0 is out of
the door.
I agree with Carsten here. It is very important to get 1.0
out of the
door, commit to a stable API and hopefully get more people
developing
with the Avogadro library. The features you mention could
all be
implemented in plugins, Avogadro will never be
“finished” as there is
always a new feature someone will want, a bug fix, an
optimization…
I quite honestly envision 1.1/1.2 being the version (1.1
development,
1.2 stable release) where lots of extra features get
implemented. That
is assuming we get the API right now and have produced
something that is
as extensible as we hope using plugins. I am hoping to get
far better MD
support in too, as that is quite neglected right now.
On Apr 22, 2009, at 9:59 AM, Marcus D. Hanwell wrote:
Avogadro will never be “finished” as there is always a new feature
someone will want, a bug fix, an optimization…
Indeed, the original design document said that we should use a modular
framework for code and a plugin set because everyone has different
needs. Plus I could come up with about 20-30 features I might want –
and not have the time to finish.
So good ideas are ALWAYS welcome. 
The point isn’t that version 1.0 will take over the world yet. It’s
that we have some sort of complete product which is good for many
things. Then version 1.1, 1.2… 2.0 can continue to improve.
One important criteria for 1.0 is that people can build and distribute
Avogadro plugins and scripts outside of the main release. Then when
someone improves the Q-Chem plugin, they can download a new version
and not need to wait for us to release v1.1 or whatever.
For anyone reading with ideas – please make sure they’re on the wiki
or the SourceForge tracker. Otherwise no one will know about them.
Jonas has already come up with some good ones.
Cheers,
-Geoff