[cclib-devel] To Do

[Noel O'B. <no...@ca...>]

Okay, I've thrown together a To Do, which is available from the
sidebar. 

You'll notice that I've emphasised the parsers for the official release.
Whatever we've done will be released, but I think that it's important
that the parsers work as well as we can ensure (as this is the selling
point for cclib), and I'm not worried too much about the other parts for
the moment.

I just want to mention nindep. Can you just set this equal to nbasis for
the moment in the ADF parser? nindep is the number of MOs, and its value
is always less than or equal to the number of basis sets (nbasis). I
have come across examples in both Gaussian and GAMESS where one or more
symmetry-adapted basis functions have been removed as they are not
linearly independent. As a result, the key number is nindep, not nbasis.

We can check up the details of this on the ADF forums, although I must
admit that it is a rare occurence (but one which *will* break the
parser).

I appreciate all the work you've been doing on the analysis side too;
especially as you've been continuously integrating cclib with pymolyze.
I'm way behind (just got gausssum set up on svn), but adding new
features to gausssum is not high on my priority list at the moment.

Regards,

 Noel