VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Oct 10 2013 - 08:59:07 CDT

Hi,
  While it makes no difference in regards to the original question,
as he would need to compile from source for a useful Python anyway, we
have continued compiling the 64-bit Linux binaries with Python enabled,
in part to ensure that the code gets exercised locally, even though it
is still the case that anyone that really wants to use Python seriously
would still want to compile VMD from source against their local Python
installation for best compatibility with their existing Python libraries.

I know Axel already knows this, but for anyone else that's curious what
features were compiled into the VMD binary they are using, you can run
this command:
  vmdinfo options

So on VMD 1.9.1 on 64-bit Linux, it looks like this:
vmd > vmdinfo options
LINUXAMD64 OPENGL FLTK TK ACTC CUDA IMD LIBSBALL XINERAMA XINPUT LIBTACHYON VRPN NETCDF TCL PYTHON PTHREADS NUMPY SILENT ICC

On one of the most recent 64-bit Linux builds of VMD 1.9.2, it looks like this:
vmd > vmdinfo options
LINUXAMD64 OPENGL OPENGLPBUFFER FLTK TK ACTC CUDA IMD LIBSBALL XINERAMA XINPUT LIBTACHYON VRPN NETCDF TCL PYTHON PTHREADS NUMPY SILENT ICC

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, Oct 10, 2013 at 03:05:12PM +0200, Axel Kohlmeyer wrote:
> On Thu, Oct 10, 2013 at 2:09 PM, A. Gomez-Sicilia
> <agomezsicilia_at_gmail.com> wrote:
> > Dear VMD users,
> >
> > I have been using vmd for 5 years now and need to do an extensive analysis
> > for which I have python scripts written. Due to the differences in
> > functionality, transcripting to TCL is difficult. Apparently, however, vmd
> > is able to interpret python commands.
>
> you need to compile VMD from source to have python support.
>
> > I tried to install vmd 1.9.1 on my Ubuntu 12.04 32-bit adding the options
> > "PYTHON NUMPY" to the configure.options file, and after configure and make
> > install no errors arose. However, the command "vmd -python" prints an error:
>
> changing the configuration options with a binary distribution has no effect.
>
> >> ERROR) Sorry, this version of VMD was compiled with Python support
> >> disabled
> >> ERROR) Skipping startup script because Python could not be started.
> >
> > Also, starting vmd normally then typing in "gopython" returns:
> >>
> >> invalid command name "gopython"
> >
> > Other than being unable to read python, vmd behaves normally for whatever of
> > the cases above.
> >
> > Is it possible that python support is only available under a 64-bit
> > platform, or that I am missing some crucial step in the installation? Any
> > help will be greately appreciated.
>
> no. vmd 1.8.7 was the last version with support for python compiled in.
>
> axel.
>
>
> >
> > Yours,
> >
> > Àngel
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy. 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/