Re: [cclib-devel] Turbomole parser

[Karol L. <kar...@kn...>]

On Wednesday 11 July 2007 02:53, Noel O'Boyle wrote:
> > > I took a look at the other parsers and I don't think it will be that
> > > difficult to get turbomole working. The only significant problem is
> > > that
> > > turbomole doesn't put all its output in a single file. I generally
> > > keep
> > > a separate directory for each turbomole calculation. The simplest
> > > way to
> > > do it would be to pass the path of a directory containing the
> > > output of
> > > a turbomole job to the parser instead of the filename of the output
> > > file.
> > >
> > > This would be inconsistent with all the other parsers, so it's a
> > > little
> > > unattractive. The other route I can see is to have a separate
> > > utility to
> > > merge the various turbomole output files into a single output file
> > > that
> > > could be read in by the parser.
> >
> > I'd suggest using cat to combine all of the files into one, although
> > this probably isn't the best option for our windows-using friends.
> > Perhaps we should handle zip or tar files (we already handle gz and
> > bzip2, as I recall). Noel, Karol, any comments? I'm willing to help
> > add any logfiles or code to a branch in the svn tree during the next
> > few days, so if you have anything ready, let me know.
>
> Perhaps Chris, you could describe in detail the typical output from a
> Turbomole calculation; that is, what files are created, what do they
> contain (in general terms), are they ASCII files or binary. It might
> make sense if you send to this list a .zip file of results of a small
> example calculation.
>
> One possibility is that we have several parsers for several files. At
> first this may seem messy, but we are moving towards separating the
> parsers and the results, and it will be trivial for the user to add
> the results together. But let's take a look at the actual output first
> before we think about this too much.

A comment. There already is a 'support parsing multiple log files' point on 
the wiki progress page, and this problem is not specific to Turbomole, since 
both ADF and GAMESS have two or more output files. In terms of programming 
this is not a big problem: pass more arguments to the parser, iterate over 
them. There will be some logistical dangers, though. The order of the files 
will matter and some information can be duplicated. In GAMESS, for instance, 
the .dat file also contains MO coefficients but with higher precision than 
the .out file, which is another advantage of doing this...

-- 
written by Karol Langner
Wed Jul 11 08:58:25 EDT 2007