VMD-L Mailing List

From: Cojocaru,Vlad (vlad.cojocaru_at_eml-r.villa-bosch.de)
Date: Tue Dec 06 2005 - 14:45:55 CST

Dear vmd-ers,
   First of all, thanks to all that helped me to solve the MSMS problem (via VMDMSMSUSEFILE variable).
   Second, I am really trying to get vmd work with ied.... I am sorry if I am really really insisting on this but I loved ied when it appeared and I used a lot and although I could switch to other PCA analysing tools, it would be a pity since I am using vmd now for a lots of stuff...

   So, I kept on working on the python issue ... I noticed that the python libraries from the vmd website have one problem... To compile python with _tkinter enabled the file Modules/Setup must be edited... I took a look at the file in the python libraries posted on the vmd site and I noticed that in this file the lines 305 307 309 are not uncommented ... If compiled with this setup file, python 2.2.3 will not enable _tkinter (a _tkinter.c file should be present if _tkinter is enabled) and indeed that's the case ..If _tkinter was not enabled then we will always have _tkinter not found ....

  So, John I believe that one must recompile the python 2.2.3 to enable _tkinter module... (correct me if I am wrong)..

  And that's not all... I tried to use the precompiled libraries and interestingly I get a new error when I say gopython into vmd (see below). I am wondering what is that undefined symbol???

For info I set PYTHONHOME to /usr/local/software/lib_LINUXAMD64
and PYTHONPATH to
/usr/local/software/lib_LINUXAMD64:
/usr/local/software/lib_LINUXAMD64/lib/python2.2:
/usr/local/software/lib_LINUXAMD64/lib/python2.2/site-packages:
/usr/local/software/lib_LINUXAMD64/lib/python2.2/site-packages/Numeric:
/usr/local/software/lib_LINUXAMD64/lib/python2.2/lib-tk:
/usr/local/software/lib_LINUXAMD64/lib/python2.2/lib-dynload

I will now try agin to compile Python 2.2.3 myself and Numeric 22.0 .. Let you know if it works ....

------Error message ------

Numeric Python module _numpy not found; vmdnumpy module not available.
ImportError: /usr/local/software/vmdpylib_LINUXAMD64/lib/python2.2/site-packages
/Numeric/_numpy.so: undefined symbol: _Py_NoneStruct
Info) Text interpreter now Python
Traceback (most recent call last):
  File "<string>", line 1, in ?
  File "/usr/local/software/vmdpylib_LINUXAMD64/lib/python2.2/lib-tk/Tkinter.py"
, line 35, in ?
    import _tkinter # If this fails your Python may not be configured for Tk
ImportError: No module named _tkinter