Re: [cclib-devel] Modifications to cclib 1.0

[Noel O'B. <bao...@gm...>]

Thanks for the patch Greg and the positive comments.

We'll look into integrating this as soon as possible - in particular,
it would be great to beef up our MOPAC support. We'll probably have
more questions later but right now, I've got three that spring to
mind:
(1) Are you happy to place the attached log file in the public domain?
(This is a requirement for our test suite)
(2) Why are you interested in parsing the rotational data?
(3) RMG looks like a nice project, but how are you using cclib given
that it's a Java/FORTRAN project?

- Noel

On 6 April 2010 19:51, Gregory Magoon <gm...@mi...> wrote:
> 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
> ------------------------------------------------------------------------------
> Download Intel&#174; Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>