[cclib-devel] cclib usage questions

[Xaver W. <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.

-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.

- 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")
>>> print myfile
Gaussian log file mimicfile
>>> myfile.parse()
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/usr/lib/python2.6/site-packages/cclib/parser/logfileparser.py", line 
104, in parse
    inputfile = utils.openlogfile(self.filename)
  File "/usr/lib/python2.6/site-packages/cclib/parser/utils.py", line 61, in 
openlogfile
    fileobject = open(filename, "r")
IOError: [Errno 2] No such file or directory: 'mimicfile'
>>> cclib.parser.ccopen(mimicfile)
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/usr/lib/python2.6/site-packages/cclib/parser/utils.py", line 96, in 
ccopen
    for line in inputfile:
  File "/usr/lib/python2.6/fileinput.py", line 253, in next
    line = self.readline()
  File "/usr/lib/python2.6/fileinput.py", line 343, in readline
    self._file = self._openhook(self._filename, self._mode)
  File "/usr/lib/python2.6/fileinput.py", line 387, in hook_compressed
    return open(filename, mode)
IOError: [Errno 2] No such file or directory: ' Entering Gaussian System, Link 
0=/opt/g03/g03/g03\n'

Thanks in advance,
Xaver W.