Vimes & Tutorial Extension

I have it on very good word that Rick Muller, author of PyQuante and VIMES (and former contributor to a range of QM packages) really likes Avogadro. He’d like to become an active contributor…

But he’d also like a nice example extension to help him get started (e.g., for porting his slab builder). Does anyone have a nice simple extension with a Designer UI file?

Thanks,
-Geoff


Prof. Geoffrey Hutchison
Assistant Professor, Department of Chemistry
University of Pittsburgh


Office: (412) 648-0492

On Nov 7, 2010, at 1:16 PM, Geoffrey Hutchison wrote:

I have it on very good word that Rick Muller, author of PyQuante and VIMES (and former contributor to a range of QM packages) really likes Avogadro. He’d like to become an active contributor…

But he’d also like a nice example extension to help him get started (e.g., for porting his slab builder). Does anyone have a nice simple extension with a Designer UI file?

That is great news. I don’t think I currently have one, but could probably come up with something if no one else has anything. Currently dealing with a very unhappy sever that is running out of memory and a flight. In other I will be seeing one of the GAMESS developers out in Iowa on Tuesday, and am presenting some slides on Git and Gerrit to the ITK community - it happened to be close by.

Marcus

On Nov 7, 2010, at 1:23 PM, Marcus D. Hanwell wrote:

That is great news. I don’t think I currently have one, but could probably come up with something if no one else has anything.

Maybe we could port the supercell builder as an external CMake example? Since he seems interested in a slab builder and a nanotube builder, they would function similarly.

In other I will be seeing one of the GAMESS developers out in Iowa on Tuesday

Albert? If you could get some information on how GAMESS should be run on Windows, that would be great. I’d like to get the “compute” button working for the GAMESS interface, and Windows is an issue.

Thanks,
-Geoff

On Nov 7, 2010, at 2:55 PM, Geoffrey Hutchison wrote:

On Nov 7, 2010, at 1:23 PM, Marcus D. Hanwell wrote:

That is great news. I don’t think I currently have one, but could probably come up with something if no one else has anything.

Maybe we could port the supercell builder as an external CMake example? Since he seems interested in a slab builder and a nanotube builder, they would function similarly.

That is a good idea - there is one for an engine but I should extend it to an extension, a tool and possibly a color plugin.

In other I will be seeing one of the GAMESS developers out in Iowa on Tuesday

Albert? If you could get some information on how GAMESS should be run on Windows, that would be great. I’d like to get the “compute” button working for the GAMESS interface, and Windows is an issue.

I will see what I can find out - although he is more of a Mac guy. This is something I will be tackling in our collaboration, but the focus there is actually on a Linux based GUI that I would like to keep cross-platform. I was rushing out and couldn’t remember how to spell his surname…

My server is currently running low in physical RAM too, so apologies for any Gerrit slowness. I am aware of it and trying to alleviate the situation.

Marcus

On Sun, Nov 7, 2010 at 1:23 PM, Marcus D. Hanwell
mhanwell@gmail.com wrote:

On Nov 7, 2010, at 1:16 PM, Geoffrey Hutchison wrote:

I have it on very good word that Rick Muller, author of PyQuante and VIMES (and former contributor to a range of QM packages) really likes Avogadro. He’d like to become an active contributor…

But he’d also like a nice example extension to help him get started (e.g., for porting his slab builder). Does anyone have a nice simple extension with a Designer UI file?

That is great news. I don’t think I currently have one, but could probably come up with something if no one else has anything. Currently dealing with a very unhappy sever that is running out of memory and a flight. In other I will be seeing one of the GAMESS developers out in Iowa on Tuesday, and am presenting some slides on Git and Gerrit to the ITK community - it happened to be close by.

I’d like to throw together a simple “Hello world!” extension example,
maybe later today. Come to think of it, I might be able create a
tutorial – start simple with an informative dialog, then add dynamic
data from the molecule, then the ability to modify the molecule…

This is an outreach project I’d like to start this week – I’ll make a
draft outline and put it on the wiki in case anyone wants to suggest
anything. Or would this be a good use for gerrit, push a documentation
commit with the TOC and update it after reviewing comments?

Dave

On Sun, Nov 7, 2010 at 3:03 PM, David Lonie loniedavid@gmail.com wrote:

On Sun, Nov 7, 2010 at 1:23 PM, Marcus D. Hanwell
mhanwell@gmail.com wrote:

On Nov 7, 2010, at 1:16 PM, Geoffrey Hutchison wrote:

I have it on very good word that Rick Muller, author of PyQuante and VIMES (and former contributor to a range of QM packages) really likes Avogadro. He’d like to become an active contributor…

But he’d also like a nice example extension to help him get started (e.g., for porting his slab builder). Does anyone have a nice simple extension with a Designer UI file?

That is great news. I don’t think I currently have one, but could probably come up with something if no one else has anything. Currently dealing with a very unhappy sever that is running out of memory and a flight. In other I will be seeing one of the GAMESS developers out in Iowa on Tuesday, and am presenting some slides on Git and Gerrit to the ITK community - it happened to be close by.

I’d like to throw together a simple “Hello world!” extension example,
maybe later today. Come to think of it, I might be able create a
tutorial – start simple with an informative dialog, then add dynamic
data from the molecule, then the ability to modify the molecule…

This is an outreach project I’d like to start this week – I’ll make a
draft outline and put it on the wiki in case anyone wants to suggest
anything. Or would this be a good use for gerrit, push a documentation
commit with the TOC and update it after reviewing comments?

Here’s a “Hello World” extension to get him started:
http://github.com/dlonie/avogadro-helloworld

Dave

On Nov 7, 2010, at 3:03 PM, David Lonie wrote:

I’d like to throw together a simple “Hello world!” extension example,
maybe later today. Come to think of it, I might be able create a
tutorial – start simple with an informative dialog, then add dynamic
data from the molecule, then the ability to modify the molecule…

That would be fantastic and timely, considering we’ll both be at a workshop with a bunch of potential developers.

Later, I think a tool and color example would be good to supplement the simple engine example we have.

-Geoff


Prof. Geoffrey Hutchison
Assistant Professor, Department of Chemistry
University of Pittsburgh


Office: (412) 648-0492