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[cclib-devel] [ cclib-Bugs-3168810 ] Problem parsing Gaussian ONIOM
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From: SourceForge.net <no...@so...> - 2012-11-07 09:54:08
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Bugs item #3168810, was opened at 2011-01-31 09:11 Message generated for change (Settings changed) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3168810&group_id=161285 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Parsers Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) >Assigned to: Noel O'Boyle (baoilleach) Summary: Problem parsing Gaussian ONIOM Initial Comment: This came from a GaussSum user ((kar...@ug...). I didn't see a quick fix so I'm posting here to avoid forgetting about it... The attached ONIOM file fails to parse correctly. ---------------------------------------------------------------------- Comment By: Noel O'Boyle (baoilleach) Date: 2012-11-07 01:53 Message: I don't think so. I'm assigning it to me. I'm going to be spending some time sorting out my non-Open Babel projects between now and the end of the year, so I'll come back to this. Right now I'll making some changes to GaussSum. ---------------------------------------------------------------------- Comment By: Karol Langner (langner) Date: 2012-11-05 13:43 Message: Has this been fixed in the end? ---------------------------------------------------------------------- Comment By: Noel O'Boyle (baoilleach) Date: 2011-02-01 04:11 Message: Yes - that's it. ---------------------------------------------------------------------- Comment By: Adam Tenderholt (atenderholt) Date: 2011-01-31 13:27 Message: What is the parsing error? I'm getting the following error, which seems easy-ish to fix: --- Attempting to parse ortho_prod_freq.log Traceback (most recent call last): File "/usr/local/bin/ccget", line 99, in <module> main() File "/usr/local/bin/ccget", line 81, in main data = log.parse() File "/opt/local/Library/Frameworks/Python.framework/Versions/2.6/lib/python2.6/site-packages/cclib/parser/logfileparser.py", line 221, in parse self.extract(inputfile, line) File "/opt/local/Library/Frameworks/Python.framework/Versions/2.6/lib/python2.6/site-packages/cclib/parser/gaussianparser.py", line 866, in extract mocoeffs = [numpy.zeros((self.nmo, self.nbasis), "d")] AttributeError: 'Gaussian' object has no attribute 'nmo' --- ---------------------------------------------------------------------- Comment By: Noel O'Boyle (baoilleach) Date: 2011-01-31 09:15 Message: File too large to attach. Please find it at http://www.redbrick.dcu.ie/~noel/tmp/ortho_prod_freq.zip. I can confirm that it was placed in the public domain (by the bug reporter). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3168810&group_id=161285 |
