Konrad HINSEN hinsenk@ERE.UMontreal.CA
Fri, 26 Apr 1996 10:43:46 -0400

> 4) What modules are available that use Numerical python?
> (Note: I know that this needs pointers, I just don't have the time to
> put them together today)

I have a couple of Python modules using arrays/umath, and I bet I am
not the only one. Maybe it would be a good idea to start a collection
somewhere. Even if the API is not final yet, this would be useful to
1) Have useful code right now
2) Prevent duplicated development effort
3) Provide examples to newcomers to this SIG
In the first public release this code could then appear as examples.

My current collection of modules of general interest is:

   Automatic derivatives; uses umath, but no arrays (yet).

   Represents functions defined by numerical values on a grid.
   Provides linear interpolation, differentiation, and integration.

   Levenberg-Marquardt algorithm to find a least-squares solution
   for nonlinear problems.

   Represents physical quantities with units; handles mixed-unit
   arithmetic and unit conversion. Uses umath, but not arrays.

   3D geometrical vectors, uses umath. A version based on arrays
   exists, but makes sense only when arrays of general objects
   work reliably (I have to test that with the new release).

Special-interest code:

   Extracts information from output files of Gaussian 90.
   Automatic calculation of first and second derivatives for
   potential functions.

   Calculates a potential of mean force from umbrella sampling
   data; works for arbitrary number of variables.

All of these have been used for real-life applications and can be
considered working, although as always there is absolutely no

Konrad Hinsen                     | E-Mail: hinsenk@ere.umontreal.ca
Departement de chimie             | Tel.: +1-514-343-6111 ext. 3953
Universite de Montreal            | Fax:  +1-514-343-7586
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