VMD-L Mailing List

From: Florian Haberl (Florian.Haberl_at_chemie.uni-erlangen.de)
Date: Mon Mar 14 2005 - 06:47:10 CST

Hi,
>
> I am trying to get the python scripting functionality, in addition to
> the Numeric module working with VMD 1.8.3 on Mac OS X 10.3.8. I have
> installed python 2.2.3 with fink, and Numeric 22.0 from its source
> using the python 2.2.3 from fink.

I think you need Numpy not Numeric.

http://sourceforge.net/project/showfiles.php?group_id=1369&package_id=1351

>
> 1. I am able to execute from a python interactive shell:
> >>> import _numpy
> >>> dir(_numpy)
>
> ['_ARRAY_API', '_UFUNC_API', '__doc__', '__file__', '__name__']
>
> >>> import _tkinter
> >>> dir(_tkinter)
>
> ['ALL_EVENTS', 'DONT_WAIT', 'EXCEPTION', 'FILE_EVENTS', 'IDLE_EVENTS',
> 'READABLE', 'TCL_VERSION', 'TIMER_EVENTS', 'TK_VERSION', 'TclError',
> 'TkappType', 'TkttType', 'WINDOW_EVENTS', 'WRITABLE', '__doc__',
> '__file__', '__name__', '_flatten', 'create', 'createfilehandler',
> 'createtimerhandler', 'deletefilehandler', 'dooneevent', 'mainloop',
> 'quit']
>
> so it appears that this is "working." ( I think that Tkinter might
> actually come from the Tkinter.py in the VMD directory. )
>
>
> 2. Based on the manual, I modified my .vmdrc file to have:
>
> set env(PYTHONHOME) /sw
> set env(PYTHONPATH) /sw
> gopython
>
> because in fink, the python libraries are in /sw/lib/python2.2.
> Incidentally, I am using the bash shell.
>
> 3. Checking the python executable,
>
> $ which python
> /sw/bin/python
>
> $ ls -l /sw/bin/python
> lrwxr-xr-x 1 root admin 9 Mar 14 11:30 /sw/bin/python
> -> python2.2
>
> so it looks ok, and is the one that I built numeric with.
>
> 4. Now, I start VMD 1.8.3, and I get in the console window:
>
> /sw
> /sw
> Info) Starting Python...
> Numeric Python module _numpy not found; vmdnumpy module not available.
> ImportError: Failure linking new module
> Info) Text interpreter now Python
> Traceback (most recent call last):
> File "<string>", line 1, in ?
> File "/sw/lib/python2.2/lib-tk/Tkinter.py", line 33, in ?
> import _tkinter # If this fails your Python may not be configured
> for Tk
> ImportError: Failure linking new module
>
>
> I am uncertain as to why this is happening! Any help would be most
> appreciated.
>
> Best regards,
>
> Eric

Greetings,

Florian 

-- 
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 Florian Haberl                            Universitaet Erlangen/
 Computer-Chemie-Centrum    Nuernberg
                                                      Naegelsbachstr. 25
                                                      D-91052 Erlangen
  Mailto: florian.haberl AT chemie.uni-erlangen.de
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