Re: [cclib-devel] Parsing multiple files (Re: Turbomole parser)

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

On Monday 13 August 2007 13:17, Christopher Rowley wrote:
> Yes, I really like this solution too. I think it's worthwhile to
> preserve the merge_turbo feature for now. I think it's actually a
> preferable way to preserve the output of a job, rather than keeping
> tarballs of each directory required for a computation, although as
> you've demonstrated, it's not longer necessary.
>
> Chris

It doesn't matter for testing purposes how the data is stored if cclib can 
read both things, but keeping the cclib package small (excluding regression 
tests) is an important incentive. So when the Turbomole parser goes into the 
trunk we should not duplicate the data files and keep only one copy (the 
concatenated file or a directory).

Another thought: I bet users will generally provide Turbomole output in the 
wrong order and break the parser - give the list of files in the wrong order 
or concatenate the files in the wrong order. In the first case, cclib can 
potentially fix this by reordering them basing on the file names if they are 
not changed. If everything is in one file in the wrong order, that is alot 
harder to do. That is the main advantage I see in choosing not to concatenate 
if a package provides output in multiple files.

Karol

-- 
written by Karol Langner
Fri Aug 17 17:48:48 EDT 2007