[cclib-devel] Modifications to cclib 1.0

[Gregory M. <gm...@MI...>]

Hello cclib developers,
 I've recently started to use cclib with the reaction mechanism generation
software that I work on (http://rmg.sourceforge.net). I figured I would pass
along some of the modifications I have made to cclib (see the attached
.gitpatch file; these assume v1.0 as the starting point) in case they could be
of benefit to you or other users.
The modifications include:
1. Fixed (or at least partially fixed) a bug encountered when parsing triplet
oxygen atom results from Gaussian03. Originally, this case (see attached
QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out) failed during parsing of orbital
symmetry and assignment of HOMOS due to the fact that there were no alpha
virtual orbitals.
2. Implemented parsing of certain quantities from MOPAC2009 results.
3. Parsed a few additional quantities from Gaussian output, like molecular mass,
rotational symmetry number, and rotational constants.
I have tested my changes mostly, if not exclusively, with PM3 calculations from
Gaussian03 and MOPAC2009, but testall.py with the modified code seems to give
the same results for Gaussian03 as it did before my modifications (91 tests
pass and 3 tests are skipped).

If you think any of these changes are useful, please feel free to include them
(or something based on them) in the next cclib release (and feel free to remove
any of my superfluous comments). Also, if you have any questions about the
changes, please let me know.

Thanks very much for your work on cclib and for making it open-source,
Greg Magoon