[cclib-devel] nmo proposal

[Adam T. <a-t...@st...>]

Some quantum chemistry programs (eg. Jaguar) don't always have the  
same number of alpha orbitals as beta orbitals. Therefore, I propose  
that we change nmo from an integer to a list of integers like  
mocoeffs currently is. This would also mean in these cases, mocoeffs  
should have dimension (1 or 2, nbasis, nbasis) as nmo should always  
be less than or equal to nbasis. Comments?

If this change is agreed upon, then I say we implement this after the  
0.6 release so as to keep merging bugfix changes easy; alternatively,  
we could create a 0.8 trunk where these changes can be made.  
(Speaking of which, is there a timeframe for the 0.6 release? The ADF  
errors have been fixed as near as I can tell so regression.py passes  
all of the tests and only errors on the one ADF file which is missing  
MO info.)

Adam