From: Karol L. <kar...@kn...> - 2007-08-04 23:17:28
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I believe there was a consensus to drop support for Numeric, so I did that just now. So... you _need_ numpy in order to use the svn revision now. I guess this should make alot of math-related things clear. On a related note - while working on the Molpro parser today I ran into the situation where you have only partial data in the output to parse some attribute. For example, Molpro by default prints the SCF cycle only for the first/last point in a gopt, therefore scfvalues is not of the expected dimensions. I know that for tests we should always have proper output, but I wonder how we are to deal with this in general. I mean, we don't want the user to get an attribute with dimensions he doesn't understand, right? To me it seems reasonable to fill up the gaps - put something in place of the lacking elements. I see two possibilities: 1) always use None 2) use numpy.nan. What re your thoughts? Karol -- written by Karol Langner Sun Aug 5 01:04:17 EDT 2007 |