Re: [cclib-devel] Q-Chem and ORCA parsers

[Karol M. L. <kar...@gm...>]

Here is the issue I created for this: https://github.com/cclib/cclib/issues/120

On Aug 18 2014, Karol M. Langner wrote:
> Hi Martin,
> 
> That's true, technically it is not hard. I was thinking more about integration
> with the rest of cclib. Binary files will not be "parsed" in the sense logfiles
> are, that is the task is not one of reading a text file line by line and
> extracting useful information. Rather, it is one of reading data that is stored
> in a predefined format. This is obvious, but it implies some design choices
> that have not been discussed here. Above all, the line-by-line paradigm
> used in the class LogFile (inherited by all parsers) is not useful and
> we cannot just pass one extra file.
> 
> Anyway, this can definitely be done, I'm just saying it needs a little
> bit of forethought.
> 
> Cheers,
> Karol
> 
> On Aug 18 2014, Martin Blood-Forsythe wrote:
> > I'll have to look at the way that the multiple file parse is implemented
> > for Molpro, but at least for ORCA and Q-Chem adding a binary file parser
> > wouldn't require much different than the way a text based multiple file
> > parsing works. I've had a lot of success parsing these files using
> > numpy.fromfile and numpy.frombuffer.  Typically the only required knowledge
> > is the number of orbitals (to determine the array shape to dump into) and
> > the file name.
> > 
> > -Martin

-- 
written by Karol M. Langner
Tue Aug 19 08:20:53 EDT 2014