Re: [cclib-devel] PyVib2

[Maxim F. <Max...@un...>]

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 :)

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. 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.

> 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. My simple pyviblib.io.parsers.ParserFactory.create_parser() just 
analyzes the extension.

> 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.


With best regards,
Maxim Fedorovsky.