Re: [cclib-devel] Is there something you need from us?

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

Chris, can you upload some test files? I've created an example
directory structure that may be helpful with a directory per
calculation (unlike the other parsers, which have a file per
calculation). Until you upload a few test files, there's not a lot we
can do to help.

If you look at the test files available for the other parsers in the
"basicXXXXX" directory, you will see a number called dvb_something.
These are calculations on 1,4-divinylbenzene; a geometry optimization,
a single point calculation (with overlap matrix), an unrestricted
single point calculation (with overlap matrix), a frequency calc, a
TD-DFT, MPx calcs. Oh yeah, and it's useful to include the input file
too.

Once these are in place, we can add them into our test framework. From
then on, the aim is simply to make the parser pass all the tests (this
is a form of so-called test-driven development).

Noel

On 25/07/07, Christopher Rowley <cro...@uo...> wrote:
> Hi all,
>
> Sorry for the delay, I was busy with other work and the problem was a
> little more involved than I expected. I've committed a parser that reads
> in coordinates and coefficients for closed shell species. It's not
> working with CDA yet, so there are a few bugs to work out. In any case,
> the job is part done. Open shell species will take a little more time.
>
> I've added a new script called merge_turbo to combine the various
> turbomole files into a single output file.
>
> On an unrelated note, I've written a python script that reads in
> Cartesian coordinates of a coordination complex and divides the atoms
> into fragments automatically for use with CDA. It's not strictly a cclib
> tool but I'd just as soon include it here as anywhere else.
>
> Chris
>
> -----Original Message-----
> From: Noel O'Boyle [mailto:bao...@gm...]
> Sent: Tuesday, July 24, 2007 10:39 AM
> To: Christopher Rowley
> Cc: cclib-dev List; Adam Tenderholt
> Subject: Is there something you need from us?
>
> Hello Chris,
>
> Just wondering whether you're waiting for us to do something, or
> whether you need any help to get started?
>
> BTW, anyone going to the ACS in Boston? Me, at least.
>
> Regards,
>    Noel
>
>