UT theoretical chemistry code forum

Hi pr-dub, let me see if there is a bug in my code. I may have committed some debugging statements that have confused the akmc.pl script. Have you looked into our new Eon akmc (http://theory.cm.utexas.edu/henkelman/code/eon/html-docs/index.html) code? It can also interface with VASP, and is perhaps ...

The problems with recent work units have been diagnosed and a fix is in the works. Work units should be working again shortly. Thanks again for your patience and alerting us to the problems.

Hi everyone, Let me apologize for the trouble the latest client has been giving you. We know you put a lot of work into making your crunching as efficient as possible, and that it can be a real damper on your efforts when a client misbehaves like this. I have stopped sending out the jobs that have ...

You can now adjust the radii of atoms shown in vsr (View->Radius->5,10,15, etc...). -Rye

The glut of opengl stuff in the epydoc documentation (http://theory.cm.utexas.edu/henkelman/code/tssedoc/) has been removed -Rye

In vsr, OpenGL.GL and OpenGL.GLU have been imported as gl and glu, respectively, instead of importing * from both. This prevents the glut (pun intended) of opengl stuff in the epydoc documentation at http://theory.cm.utexas.edu/henkelman/code/tssedoc/

I've change tsse.vsr.app.frame.canvas.p in vsr.py to tsse.current.point. The vsr point always draws tsse.current.point, now. -Rye

For those of you that work with tsse code at some level or another, this sticky is for you. We'll be posting any changes to the code here that may affect your own tsse code. -Rye

The "p" key has been removed for perspective/orthogonal toggling, and replaced with a menu item under "View". -Rye

Can you give an example of what you have in mind? I'm a bit lost.

It doesn't particularly convey selection to me, either. Any other ideas, though?

I've been trying to figure out a way to make functions quiet. I don't have any elegant way to do it yet, but here's what I have so far: - Every function that prints anything is required by convention to possess a "quiet" parameter, defaulted to false. - Every function that prints anything is ...

Tools->Distance will spit out in the console window the distance between the last two clicked atoms on the vsr screen.

-Rye

tsse can now switch between perspective and orthogonal views with the 'p' key. Matt, in order to do this, I added a "self.zoom_factor" to the vsr.canvas class. What do you think about initializing the zoom factor to something larger for darwin platforms? I'd do it myself, but I can't run macos in ...

Matt, I looked into this, but it turns out the if we are to use the opengl blending capability, we have to render from back to front in order to render transparent polys. I can't see how to do this without losing the compiled list speedup (huge). Wire frame spheres are easy to do, however. I tried ...