[cclib-devel] [ cclib-Bugs-3077163 ] failed to parse orca 2.8.0 output

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Bugs item #3077163, was opened at 2010-09-28 10:54
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Category: Parsers
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: mretegan ()
Assigned to: Nobody/Anonymous (nobody)
Summary: failed to parse orca 2.8.0 output

Initial Comment:
Traceback (most recent call last):
  File "co.py", line 3, in <module>
    data = file.parse()
  File "/usr/lib/python2.6/site-packages/cclib/parser/logfileparser.py", line 142, in parse
    self.extract(inputfile, line)
  File "/usr/lib/python2.6/site-packages/cclib/parser/orcaparser.py", line 127, in extract
    assert line[:29].strip() == "Last DIIS Error"
AssertionError


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Comment By: Ben Stein ()
Date: 2010-12-31 18:23

Message:
I think I've found the problem (it happens when orca switches to a non-DIIS
converger). I've fixed orcaparser.py, but I'm not really sure of the proper
way to contribute a patch.

I use orca and cclib regularly, I'd be happy to keep the parser up to date
if the project is short-handed.

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Comment By: mretegan ()
Date: 2010-09-28 11:01

Message:
Yes.

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Comment By: Noel O'Boyle (baoilleach)
Date: 2010-09-28 10:55

Message:
Can you confirm that this log file is in the public domain?

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