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[cclib-devel] [ cclib-Bugs-3168810 ] Problem parsing Gaussian ONIOM
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From: SourceForge.net <no...@so...> - 2011-01-31 21:27:45
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Bugs item #3168810, was opened at 2011-01-31 09:11 Message generated for change (Comment added) made by atenderholt 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: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) 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: 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 |
