VMD-L Mailing List

From: Birgitte Maria Elisabeth Brydsoe (bbrydsoe_at_hpc2n.umu.se)
Date: Wed Oct 13 2010 - 09:47:39 CDT

On Wed, 13 Oct 2010, Hannes Loeffler wrote:

> On Wed, 13 Oct 2010 15:33:00 +0200 (CEST)
> "Birgitte Maria Elisabeth Brydsoe" <bbrydsoe_at_hpc2n.umu.se> wrote:
>
>> I am trying to get IED 2.02 to run under VMD, but have some problems.
>> I previously tried the binary version of VMD, but could not get it to
>> work. I have now built VMD 1.8.7 from source, but I still cannot run
>> IED.
>
> The problem is that IED has been written using the old Python
> library Numeric. VMD up to version 1.8.6 used to support an
> interface to Numeric but since then has switched to the newer
> numpy library. What worked for me is to overwrite src/py_numeric.C
> with the older 1.8.6 version. (Obviously that would break Python
> scripts that require numpy but I am not aware of any. In any case you
> may want to compile two versions).
>
> The cleanest way would be, of course, to rewrite IED to use numpy.
> (There is a script in the numpy distribution which claims to do the
> conversion automatically but it didn't work for me.)
>
Thanks, I will try compiling the 1.8.6 version and then overwriting
the 1.8.7 src/py_numeric.C with the one from 1.8.6.

Incidentally, I also tried the numpy script to do the conversion, and it
didn't work for me either.

-Birgitte