[cclib-devel] Prerelease branch

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

After a day working at cclib, I've managed to get all but one test
passing on the prerelease branch. 

(1) I've removed all mention of scfvalues and scftargets from the ADF
parser on the branch (since we don't actually know what's going on)
(2) I've found that ADF has one extra atomcoords compared to geovalues
than either GAMESS or Gaussian, but I cannot figure out why (I guess
that's just the way it is)
(3) The final test that doesn't pass is related to the scfenergies. ADF
says something like 140 whereas GAMESS and Gaussian both agree on 324 or
so. We need to check whether this difference is due to the use of
different units or what. I think we agreed on eV for these sorts of
energies.

Can you let me know when it would suit you to release 0.5, i.e. what
state are your population analysers in?

BTW, I've put some info relating to the branch at 
http://cclib.sourceforge.net/wiki/index.php?title=Development&action=submit to keep track of merges.

Regards,
 Noel