Create Surfaces Bug (Duplicate of GitHub)

General Discussion Support
1

Folks, I found a bug in the create surfaces dialogue, gave me a bit of a scare.
Here is a link to the bug report: Menu Error: Orbital Numbering Error Gaussian Chk File Create Surfaces Dialouge · Issue #1322 · OpenChemistry/avogadrolibs · GitHub

And here is a possible related issue. Possible QT Issue with Create Surfaces

A bit of a simple issue, I think. Without looking at the code, I speculate that the menu object isn’t being created fresh between closing and opening new .chk files.

If you want me to delete this post as it duplicates the github post, please let me know and I will do so.

Best,
Sam

2

Thanks for the heads-up. The surfaces dialog needs a solid rework, unfortunately.

(No need to delete the post, it’s helpful to keep things connected.)

3

Sounds good. Been in a bit of a sprint to get publications out over here, so haven’t been able to contribute anything recently - sorry. Might try to take a look at this with an undergrad later in the Fall.

I think if we are going to rework the surfaces dialogue altogether, we might consider trying to re-implement some of the functionality from Avogadro 1, namely:

  • The ability to pre-generate some N MO’s above and below the HOMO/LUMO split at some lower resolution.
  • The list of MO by number, eV, symmetry.
  • The ability to select a number of entries and generate them at some selected resolution.

Additionally, we might consider:

  • The ability to generate and save images for some selected group of MO’s, maybe programmatically do this for a group of .chk files.

A lot of this stuff are things I would need to write in one form or another for some research work anyway, so I will try and combine efforts, but not for at least a few weeks.

Best,
Sam

1 Like
4

Yes, the orbital table from Avo1 is a commonly-requested feature. It’ll need a bit of thought to also handle open-shell systems.

Yes, I posted about support for scripting from Python (e.g., loading files, saving images). Adding script support for generating surfaces is on my todo list.

At the moment, we’re also trying to get out some papers and I’m finishing my ACS presentation for Sunday. But happy to help get this done.

5

Oh, and of course adding in an orbital energy plot would be great too.

(If I’m adding to the todo list, might as well be thorough. :slight_smile: )

6

Yeah - I have done some work on this. I could adapt it and contribute the code.