Re: [cclib-devel] cclib usage questions

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

2009/11/30 Xaver Wurzenberger <xav...@we...>:
> Hi guys,
>
> I've got a few questions about using cclib. Actually, Noel asked me to cc them
> here, but I thought it might make sense to generally discuss them here. I
> hope they're not too much "newbie-questions", because I'm not really advanced
> in programming and python.
>
> -In which case is the variable 'scfvalues' (not) created?
> I tried to get it with a couple of gaussian03 log files, but it was never
> existant.

If the values are present, they will be parsed, so this may be a bug.

> -When is cclib closing its input file?
> From my understanding of the source code, that should be done after
> parsing (?! logparser.py/line 145 in current stable), but it seems the files
> are still open when testing it in a
> python console. Just wondering if I have to do anything to cleanly have all
> files closed at the end of my code.

How did you test that the file is still open?

> - Can I trick cclib into reading a string instead of a file? Noel pointed me
> to StringIO objects. However, StringIO
> simulates an "opened file" while cclib needs a non-open file, right?:
>>>> mimicfile=StringIO.StringIO(" Entering Gaussian System, Link
> 0=/opt/g03/g03/g03\n SCF Done:  E(UB+HF-LYP) =  -887.172106755     A.U. after
> 59 cycles")
>>>> myfile = cclib.parser.Gaussian("mimicfile")

You passed the string mimicfile - you should pass the variable, e.g.
Gaussian(mimicfile). However, cclib has been written to parse entire
files, not portions of files, so this example may not work.

>
> Thanks in advance,
> Xaver W.
>
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