Re: [cclib-devel] PyVib2

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

On 25/02/07, Maxim Fedorovsky <Max...@un...> wrote:
> Noel O'Boyle schrieb:
> > On 24/02/07, Maxim Fedorovsky <Max...@un...> wrote:
> >>        Dear developers of cclib,
> >>
> >>     I have started a Python project, called PyVib2
> >> http://pyvib2.sourceforge.net/ , which probably could be interesting for
> >> you.
> >
> > Indeed it is. Very impressive, although I must admit that I wasn't
> > able to open any files due to an error with VTK on Windows (see end of
> > message for the text, but I think that this error has nothing to do
> > with pyvib2).
> >
> > However, I can see it's a very useful program. As I said to you in an
> > earlier email, we would be very interested in integrating cclib and
> > pyvib2. From our point of view, this would basically involve
> > extracting some extra information from the output files of the
> > different programs with your guidance.
> Thank you) I think we could make some work together in order to avoid
> the double overhead :)

That would be great.

> However, if I understood it correctly, you want to provide the user with
> an universal suite of parsers for extracting a big set of properties
> from the main computational packages. Our primary goal is to facilitate
> the interpretation of results.
Yes, exactly.

> As you have probably seen, we are working
> mainly with Gaussian and DALTON. I'am planning to spend time in
> programming new parsers (e.g. for Turbomole and ADF) if it would help
> the user to use the functionalities of PyVib2 and if someone would
> *really* need it.
We don't currently support DALTON or Turbomole (simply because we
don't have access to these programs), but we do have parsers for ADF,
Gaussian, GAMESS, GAMESS-UK and (soon) Jaguar. We also have parsers
for Molpro and Molcas at various stages of development.

In the short term, we are likely to be busy as we are close to a new
release, but after that we can start adding whatever new attributes
you are interested in.

> > By the way, some nice features
> > of cclib that you may not be aware of are automatic detection of the
> > appropriate parser for a particular file, and the ability to handle
> > .gz, .tar, .zip, and .bz2 files.
> >
> > What do you think?
> You mean that cclib looks inside a file to determine its type ? It is
> nice.
Exactly, it makes things a lot easier when using cclib in applications
as the user doesn't have to choose the name of the program, or rely on
extensions.

> > couldn't load library "vtkRenderingPythonTkWidgets.dll": this library
> > or a dependent library could not be found in library path
> >
> > VTK don't provide a binary with the Python interface, so I got it from:
> >    http://mayavi.sourceforge.net/dwnld/vtk/win32/
> >
>
> Unfortunately, the installation of VTK under Windows is not so painless
> as under Linux :( I have compiled VTK from the source with Microsoft
> Visual Studio 6.0. Under a Debian-based Linux "apt-get install
> python-vtk" would do the job perfectly.
Yes, I used to have Debian too. Maybe I can install it with VMWare or
something. Would it be possible for you to use py2exe to create a
massive binary for Windows users?

Regards,
   Noel