Re: [cclib-devel] molpro parser

[<meh...@ch...>]

Hi,

> Sorry for the delay in looking at your files.

I'm sorry too for not submitting yet, as did have much time to do that,
plus I had several problems making these tests examples.

> Can you get all of this onto subversion as soon as possible? This will
> make it easier for us to help you, and to get the tests set up and so
> on. Just do a 'svn add' for every file you want to upload, and then
> either do a single 'svn commit' for all of the files, or individual
> svn commits for every file. I can do it for you if you like, if you
> send me the latest copy of your code.

I hope to dot it myself still today but latter, as I finally managed to
get Molpro run the test job on divinyl-benzene.

> I'm not sure whether we want to keep the .molden files though. These
> files duplicate the information in the .log files, isn't this correct?

More or less, I don't know how familiar you are with Molpro but it is
almost a script language by itself which means that one have a lot of
control (I not advertising for them) to essentially do everything what
one would like to do with the data but on the other hand hides a lot of
info unless specified, making it thus difficult to parse, so dumping a
molden file is a way to check things, and harmless, untill they get too
big to be opened by Molden :-), which happens often as Molpro puts
almost everything you did'nt need in.

In the same line of thought I wonder why nobody included the .dat files
for the Gamess-US jobs, they also could be parsed and more easily.

Regards,

Mehdi