[MMTK] mmtk and numpy

Gustavo Mercier gamercier at yahoo.com
Sun Aug 27 01:31:37 CEST 2006


As I understand it the development of Numeric has stopped and the recommended package for numerical applications in python is numpy. This is now in 1.0xb release.

Are there are any plans for migrating mmtk to numpy?

The reason I ask is because in my work with small molecules I have developed modules that may be useful as adjuncts to mmtk or even a glue between cclib and mmtk. (My interest is in using python to take output from Q.M. computations and using the data to generate forcefield parameters to use in MD simulations.)

However, I switched from Numeric to Numpy because I found some features a bit more robust (?!). The flip side is that Numpy arrays don't mix with Numeric arrays.

Thanks for the insight!
gamercier at yahoo.com
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