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From: SourceForge.net <no...@so...> - 2011-02-17 14:24:26
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Bugs item #3184890, was opened at 2011-02-17 15:24 Message generated for change (Tracker Item Submitted) made by You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3184890&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: mretegan () Assigned to: Nobody/Anonymous (nobody) Summary: ORCA doesn't parse scf energy Initial Comment: If you include solvent effects via COSMO interface, the parser fails to parse the scfenergies, since the printing changes in the output. Attached you will find a patch and a test case, both released under public domain. Also I've tried to induce a particular situation in this computation. If you limit orca to a specific number of scf cycles, it does not print the total energy after the scf has finished if this is not converged. As far as I can tell everithing else gets printed (energy change, density change etc). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3184890&group_id=161285 |
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From: Noel O'B. <bao...@gm...> - 2011-02-14 14:47:13
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> Ok, the wiki is now at > https://sourceforge.net/apps/mediawiki/cclib/index.php?title=Main_Page. > > I was unable to reactivate the old wiki. In fact, to get the pages out > I had to export the MySQL, import into another mediawiki I set up on > my own server, and then export the pages (Special:Export) from there > as XML to import into Sourceforge's Mediawiki (this does not allow SQL > import). It took a little while and had me pulling my hair out at > times. It's probably a bit messed up (e.g. no LaTeX extension I'm > afraid for example). > > I didn't delete anything from the server (myself!), and haven't yet > redirected cclib.sf.net to the new address. There should be some image > files somewhere on the server (I think?) but I haven't dug around too > much yet... Ok - I've updated all the redirections. There's no other images to migrate, actually - the only image on the wiki is the cclib logo. I've changed <tex> to <math> and the Latex equations render fine, so that's sorted. The last thing to check is whether you guys can edit the wiki. You should log into sourceforge first, and then try editing a wiki page. If there's a problem, I'll need to click around a bit more... - Noel |
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From: Noel O'B. <bao...@gm...> - 2011-02-13 21:39:06
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On 10 February 2011 11:02, Noel O'Boyle <bao...@gm...> wrote: > On 10 February 2011 10:57, Karol M. Langner <kar...@gm...> wrote: >> On Thursday 10 February 2011 10:14:23 Noel O'Boyle wrote: >>> Hi all, >>> >>> SourceForge have just changed everything on their server, so the wiki >>> is down. I'll sort it out by and by... >>> >>> - Noel >> >> Noel, >> >> I see on the BO mailing list you want to move to the SCF-provided wiki. If >> that works, will you do the same for cclib? > > It probably makes sense to do that too. Unfortunately, the SF wiki > puts a huge banner at the top of the page, which is really annoying. Ok, the wiki is now at https://sourceforge.net/apps/mediawiki/cclib/index.php?title=Main_Page. I was unable to reactivate the old wiki. In fact, to get the pages out I had to export the MySQL, import into another mediawiki I set up on my own server, and then export the pages (Special:Export) from there as XML to import into Sourceforge's Mediawiki (this does not allow SQL import). It took a little while and had me pulling my hair out at times. It's probably a bit messed up (e.g. no LaTeX extension I'm afraid for example). I didn't delete anything from the server (myself!), and haven't yet redirected cclib.sf.net to the new address. There should be some image files somewhere on the server (I think?) but I haven't dug around too much yet... - Noel |
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From: Noel O'B. <bao...@gm...> - 2011-02-10 11:02:38
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On 10 February 2011 10:57, Karol M. Langner <kar...@gm...> wrote: > On Thursday 10 February 2011 10:14:23 Noel O'Boyle wrote: >> Hi all, >> >> SourceForge have just changed everything on their server, so the wiki >> is down. I'll sort it out by and by... >> >> - Noel > > Noel, > > I see on the BO mailing list you want to move to the SCF-provided wiki. If > that works, will you do the same for cclib? It probably makes sense to do that too. Unfortunately, the SF wiki puts a huge banner at the top of the page, which is really annoying. > - Karol > > -- > written by Karol M. Langner > Thu Feb 10 11:57:04 CET 2011 > |
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From: Karol M. L. <kar...@gm...> - 2011-02-10 10:57:17
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On Thursday 10 February 2011 10:14:23 Noel O'Boyle wrote: > Hi all, > > SourceForge have just changed everything on their server, so the wiki > is down. I'll sort it out by and by... > > - Noel Noel, I see on the BO mailing list you want to move to the SCF-provided wiki. If that works, will you do the same for cclib? - Karol -- written by Karol M. Langner Thu Feb 10 11:57:04 CET 2011 |
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From: Noel O'B. <bao...@gm...> - 2011-02-10 09:14:31
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Hi all, SourceForge have just changed everything on their server, so the wiki is down. I'll sort it out by and by... - Noel |
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From: SourceForge.net <no...@so...> - 2011-02-01 12:11:56
|
Bugs item #3168810, was opened at 2011-01-31 17:11 Message generated for change (Comment added) 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: 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: Noel O'Boyle (baoilleach) Date: 2011-02-01 12:11 Message: Yes - that's it. ---------------------------------------------------------------------- Comment By: Adam Tenderholt (atenderholt) Date: 2011-01-31 21:27 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 17:15 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 |
