Test report

Hi,

I just build avogadro svn in order to show it to Greg.

  1. The console output says that Avogadro loads the french
    translations, but in effect the GUI is in english, except for the
    standard Qt strings (“Cancel”, etc).

Locale: "fr_FR"
Loading LibAvogadro Translations
Loading QT Translations
Loading Avogadro Translations
Loaded translations (if needed) about to test OpenGL capabilities.

(also note the missing \n after “needed”. )

  1. In the surface engine, selecting ESP coloring, I get much less
    visually interesting results than i used to: I used to get a nice
    gradient ranging from red to green to blue, now I get:
  • for a methane CH4 molecule, it’s all greenish
  • as I add more atoms, it becomes more and more uniformly blue. Even
    if I add some O’s and some N’s here and there.
  1. The auto-optimization tool still defaults to Ghemical.

  2. There is no way to start playing with python scripting. It’d be
    great to have a list of examples and that when you select an example,
    instead of just running, its code shows in the “python terminal” dock,
    so you have an example. Some documentation of the python API seems
    needed, with prominent links from inside avogadro.

Cheers,
Benoit

On Tuesday 25 November 2008 11:01:57 Benoit Jacob wrote:

Hi,

I just build avogadro svn in order to show it to Greg.

  1. The console output says that Avogadro loads the french
    translations, but in effect the GUI is in english, except for the
    standard Qt strings (“Cancel”, etc).

Locale: "fr_FR"
Loading LibAvogadro Translations
Loading QT Translations
Loading Avogadro Translations
Loaded translations (if needed) about to test OpenGL capabilities.

(also note the missing \n after “needed”. )

Not sure what happened to translation loading - I will look into that. It was
working but I haven’t checked it out recently.

  1. In the surface engine, selecting ESP coloring, I get much less
    visually interesting results than i used to: I used to get a nice
    gradient ranging from red to green to blue, now I get:
  • for a methane CH4 molecule, it’s all greenish
  • as I add more atoms, it becomes more and more uniformly blue. Even
    if I add some O’s and some N’s here and there.

I only just committed the partial charge calculation code - sorry. It is in
now, it caches the partial charge calculation from OpenBabel when new bonds
are made/broken.

  1. The auto-optimization tool still defaults to Ghemical.

  2. There is no way to start playing with python scripting. It’d be
    great to have a list of examples and that when you select an example,
    instead of just running, its code shows in the “python terminal” dock,
    so you have an example. Some documentation of the python API seems
    needed, with prominent links from inside avogadro.

I think we should be in a position to start fixing up Python support. As I
said to you much of it is currently non-functional. I am not sure on the best
way to actually display the scripts as they run. Ideally scripts would use
PyQt if they are interactive, or may be they could be called from the
terminal?

Thanks,

Marcus