On 05/03/07, Maxim Fedorovsky <Max...@un...> wrote:
> Noel O'Boyle schrieb:
> > You refer to "Cartesian excursions". I wonder if this is the same as
> > what I call "cartesian displacement vectors".
> What I mean : sum_{a=1, N; i=1, 3} m_a * Lx_{a, i}**2 = 1, where the
> masses are expressed in atomic units.
> MOLDEN, for instance, uses Lx but takes the masses in atomic mass units
> rather than in a.u.
Hmmm...that's a very exact answer, but not a quick one to digest. I'll
look into this once I get back.
> > Anyway, my question is, if we extract the information that PyVib2
> > likes, would PyVib2 use cclib?
> >
> > Regards,
> > Noel
> >
> I guess, that as for any project, an additional dependency should
> justify its existence. Each of the PyVib2's dependencies was chosen very
> carefully. For instance, take Matplotlib -- an outstanding quality of 2D
> rendering is a weighty argument for using the package. If there would be
> more *reasonable* pro's than contra's in introducing cclib -- why not ? :)
But in fact, using cclib doesn't necessarily introduce any
dependencies. You can include the relevant code directly in your
project (and this is what I recommend). I do this with GaussSum, as a
vendor drop-in (http://svnbook.red-bean.com/nightly/en/svn.advanced.vendorbr.html)
and previously as an svn external
(http://svnbook.red-bean.com/nightly/en/svn.advanced.externals.html)
pointing to the latest release.
>From the point of view of cclib, we would like to extract as much
information as possible that is useful to people, especially people
who do analyses.
Noel
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