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From: Hugh Chaffey-M. <hug...@ch...> - 2009-05-30 08:48:50
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No problem, you can place in under the LGPL. ...and my contribution was fairly small, but I will possibly add the same feature for a few other packages in due course. Kind regards Hugh Chaffey-Millar Adam Tenderholt wrote: > I just wanted to point out that cclib is now licensed under the LGPL. > > And Hugh, thanks for your contributions. :-) > > > On May 29, 2009, at 7:27 AM, Noel O'Boyle wrote: > >> I have never heard of such a restriction. If it existed, it would >> state so in the log file. >> >> On this basis, I will forward this email to cclib-dev to record that >> all is cool with the code and log files. >> >> - Noel >> >> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>> Aah ok. As long as releasing the log files is not violating any >>> licensing >>> agreement by Gaussian Inc. Do you know whether they have >>> restrictions on the >>> release of log files? >>> >>> Hugh >>> >>> On Friday 29 May 2009 16:10:46 you wrote: >>>> I meant the log files - on windows they are ".out" instead of ".log". >>>> >>>> And confirmation by email is fine. >>>> >>>> - Noel >>>> >>>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>>>> Dear Noel >>>>> >>>>> What do you mean by the "output files"? >>>>> >>>>> But yes, I can confirm that (for the code anyway). Is it enough to >>>>> confirm by email? >>>>> >>>>> Regards >>>>> Hugh >>>>> >>>>> On Friday 29 May 2009 15:24:33 you wrote: >>>>>> That's great, Hugh. >>>>>> >>>>>> Can you confirm that you are happy to place the code under the GPL >>>>>> licence, and the output files in the public domain? >>>>>> >>>>>> Once this is done, we can add the code/tests. >>>>>> >>>>>> - Noel >>>>>> >>>>>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>>>>>> Dear Noel >>>>>>> >>>>>>> I've implemented the feature in the Gaussian parser. Please find >>>>>>> attached the updated files and z-matrix and cartesian log files >>>>>>> that >>>>>>> it works for. >>>>>>> >>>>>>> The code creates two attributes grads and gradvars. The first is an >>>>>>> ndarray of the gradients, the second is the names of the >>>>>>> variables as >>>>>>> a list of strings. >>>>>>> >>>>>>> Cheers >>>>>>> Hugh >>>>>>> >>>>>>> >>>>>>> -- >>>>>>> _______________________________ >>>>>>> Hugh Chaffey-Millar, Dr. >>>>>>> Alexander von Humboldt Fellow >>>>>>> >>>>>>> Technische Universität München >>>>>>> Fachgebiet Molekulare Katalyse >>>>>>> Department Chemie >>>>>>> >>>>>>> Lichtenbergstr. 4 >>>>>>> 85747 Garching b. München >>>>>>> >>>>>>> Tel: +49 (0)89 289 13072 >>>>>>> hug...@ch... >>>>> >>>>> -- >>>>> _______________________________ >>>>> Hugh Chaffey-Millar, Dr. >>>>> Alexander von Humboldt Fellow >>>>> >>>>> Technische Universität München >>>>> Fachgebiet Molekulare Katalyse >>>>> Department Chemie >>>>> >>>>> Lichtenbergstr. 4 >>>>> 85747 Garching b. München >>>>> >>>>> Tel: +49 (0)89 289 13072 >>>>> hug...@ch... >>> >>> >>> -- >>> _______________________________ >>> Hugh Chaffey-Millar, Dr. >>> Alexander von Humboldt Fellow >>> >>> Technische Universität München >>> Fachgebiet Molekulare Katalyse >>> Department Chemie >>> >>> Lichtenbergstr. 4 >>> 85747 Garching b. München >>> >>> Tel: +49 (0)89 289 13072 >>> hug...@ch... >>> >> >> ------------------------------------------------------------------------------ >> >> Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT >> is a gathering of tech-side developers & brand creativity >> professionals. Meet >> the minds behind Google Creative Lab, Visual Complexity, Processing, & >> iPhoneDevCamp as they present alongside digital heavyweights like >> Barbarian >> Group, R/GA, & Big Spaceship. http://p.sf.net/sfu/creativitycat-com >> _______________________________________________ >> cclib-devel mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-devel > > -- _______________________________ Hugh Chaffey-Millar, Dr. Alexander von Humboldt Fellow Technische Universität München Fachgebiet Molekulare Katalyse Department Chemie Lichtenbergstr. 4 85747 Garching b. München Tel: +49 (0)89 289 13182 hug...@ch... |
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From: Noel O'B. <bao...@gm...> - 2009-05-29 22:39:54
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Um, good point. Can I plead "lesser poetic license"? :-) 2009/5/29 Adam Tenderholt <a-t...@st...>: > I just wanted to point out that cclib is now licensed under the LGPL. > > And Hugh, thanks for your contributions. :-) > > > On May 29, 2009, at 7:27 AM, Noel O'Boyle wrote: > >> I have never heard of such a restriction. If it existed, it would >> state so in the log file. >> >> On this basis, I will forward this email to cclib-dev to record that >> all is cool with the code and log files. >> >> - Noel >> >> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>> >>> Aah ok. As long as releasing the log files is not violating any licensing >>> agreement by Gaussian Inc. Do you know whether they have restrictions on >>> the >>> release of log files? >>> >>> Hugh >>> >>> On Friday 29 May 2009 16:10:46 you wrote: >>>> >>>> I meant the log files - on windows they are ".out" instead of ".log". >>>> >>>> And confirmation by email is fine. >>>> >>>> - Noel >>>> >>>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>>>> >>>>> Dear Noel >>>>> >>>>> What do you mean by the "output files"? >>>>> >>>>> But yes, I can confirm that (for the code anyway). Is it enough to >>>>> confirm by email? >>>>> >>>>> Regards >>>>> Hugh >>>>> >>>>> On Friday 29 May 2009 15:24:33 you wrote: >>>>>> >>>>>> That's great, Hugh. >>>>>> >>>>>> Can you confirm that you are happy to place the code under the GPL >>>>>> licence, and the output files in the public domain? >>>>>> >>>>>> Once this is done, we can add the code/tests. >>>>>> >>>>>> - Noel >>>>>> >>>>>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>>>>>> >>>>>>> Dear Noel >>>>>>> >>>>>>> I've implemented the feature in the Gaussian parser. Please find >>>>>>> attached the updated files and z-matrix and cartesian log files that >>>>>>> it works for. >>>>>>> >>>>>>> The code creates two attributes grads and gradvars. The first is an >>>>>>> ndarray of the gradients, the second is the names of the variables as >>>>>>> a list of strings. >>>>>>> >>>>>>> Cheers >>>>>>> Hugh >>>>>>> >>>>>>> >>>>>>> -- >>>>>>> _______________________________ >>>>>>> Hugh Chaffey-Millar, Dr. >>>>>>> Alexander von Humboldt Fellow >>>>>>> >>>>>>> Technische Universität München >>>>>>> Fachgebiet Molekulare Katalyse >>>>>>> Department Chemie >>>>>>> >>>>>>> Lichtenbergstr. 4 >>>>>>> 85747 Garching b. München >>>>>>> >>>>>>> Tel: +49 (0)89 289 13072 >>>>>>> hug...@ch... >>>>> >>>>> -- >>>>> _______________________________ >>>>> Hugh Chaffey-Millar, Dr. >>>>> Alexander von Humboldt Fellow >>>>> >>>>> Technische Universität München >>>>> Fachgebiet Molekulare Katalyse >>>>> Department Chemie >>>>> >>>>> Lichtenbergstr. 4 >>>>> 85747 Garching b. München >>>>> >>>>> Tel: +49 (0)89 289 13072 >>>>> hug...@ch... >>> >>> >>> -- >>> _______________________________ >>> Hugh Chaffey-Millar, Dr. >>> Alexander von Humboldt Fellow >>> >>> Technische Universität München >>> Fachgebiet Molekulare Katalyse >>> Department Chemie >>> >>> Lichtenbergstr. 4 >>> 85747 Garching b. München >>> >>> Tel: +49 (0)89 289 13072 >>> hug...@ch... >>> >> >> >> ------------------------------------------------------------------------------ >> Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT >> is a gathering of tech-side developers & brand creativity professionals. >> Meet >> the minds behind Google Creative Lab, Visual Complexity, Processing, & >> iPhoneDevCamp as they present alongside digital heavyweights like >> Barbarian >> Group, R/GA, & Big Spaceship. http://p.sf.net/sfu/creativitycat-com >> _______________________________________________ >> cclib-devel mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-devel > > |
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From: Adam T. <a-t...@st...> - 2009-05-29 20:59:18
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I just wanted to point out that cclib is now licensed under the LGPL. And Hugh, thanks for your contributions. :-) On May 29, 2009, at 7:27 AM, Noel O'Boyle wrote: > I have never heard of such a restriction. If it existed, it would > state so in the log file. > > On this basis, I will forward this email to cclib-dev to record that > all is cool with the code and log files. > > - Noel > > 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >> Aah ok. As long as releasing the log files is not violating any >> licensing >> agreement by Gaussian Inc. Do you know whether they have >> restrictions on the >> release of log files? >> >> Hugh >> >> On Friday 29 May 2009 16:10:46 you wrote: >>> I meant the log files - on windows they are ".out" instead of >>> ".log". >>> >>> And confirmation by email is fine. >>> >>> - Noel >>> >>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>>> Dear Noel >>>> >>>> What do you mean by the "output files"? >>>> >>>> But yes, I can confirm that (for the code anyway). Is it enough to >>>> confirm by email? >>>> >>>> Regards >>>> Hugh >>>> >>>> On Friday 29 May 2009 15:24:33 you wrote: >>>>> That's great, Hugh. >>>>> >>>>> Can you confirm that you are happy to place the code under the GPL >>>>> licence, and the output files in the public domain? >>>>> >>>>> Once this is done, we can add the code/tests. >>>>> >>>>> - Noel >>>>> >>>>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >>>>>> Dear Noel >>>>>> >>>>>> I've implemented the feature in the Gaussian parser. Please find >>>>>> attached the updated files and z-matrix and cartesian log files >>>>>> that >>>>>> it works for. >>>>>> >>>>>> The code creates two attributes grads and gradvars. The first >>>>>> is an >>>>>> ndarray of the gradients, the second is the names of the >>>>>> variables as >>>>>> a list of strings. >>>>>> >>>>>> Cheers >>>>>> Hugh >>>>>> >>>>>> >>>>>> -- >>>>>> _______________________________ >>>>>> Hugh Chaffey-Millar, Dr. >>>>>> Alexander von Humboldt Fellow >>>>>> >>>>>> Technische Universität München >>>>>> Fachgebiet Molekulare Katalyse >>>>>> Department Chemie >>>>>> >>>>>> Lichtenbergstr. 4 >>>>>> 85747 Garching b. München >>>>>> >>>>>> Tel: +49 (0)89 289 13072 >>>>>> hug...@ch... >>>> >>>> -- >>>> _______________________________ >>>> Hugh Chaffey-Millar, Dr. >>>> Alexander von Humboldt Fellow >>>> >>>> Technische Universität München >>>> Fachgebiet Molekulare Katalyse >>>> Department Chemie >>>> >>>> Lichtenbergstr. 4 >>>> 85747 Garching b. München >>>> >>>> Tel: +49 (0)89 289 13072 >>>> hug...@ch... >> >> >> -- >> _______________________________ >> Hugh Chaffey-Millar, Dr. >> Alexander von Humboldt Fellow >> >> Technische Universität München >> Fachgebiet Molekulare Katalyse >> Department Chemie >> >> Lichtenbergstr. 4 >> 85747 Garching b. München >> >> Tel: +49 (0)89 289 13072 >> hug...@ch... >> > > ------------------------------------------------------------------------------ > Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT > is a gathering of tech-side developers & brand creativity > professionals. Meet > the minds behind Google Creative Lab, Visual Complexity, Processing, & > iPhoneDevCamp as they present alongside digital heavyweights like > Barbarian > Group, R/GA, & Big Spaceship. http://p.sf.net/sfu/creativitycat-com > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel |
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From: Noel O'B. <bao...@gm...> - 2009-05-29 14:27:13
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I have never heard of such a restriction. If it existed, it would state so in the log file. On this basis, I will forward this email to cclib-dev to record that all is cool with the code and log files. - Noel 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: > Aah ok. As long as releasing the log files is not violating any licensing > agreement by Gaussian Inc. Do you know whether they have restrictions on the > release of log files? > > Hugh > > On Friday 29 May 2009 16:10:46 you wrote: >> I meant the log files - on windows they are ".out" instead of ".log". >> >> And confirmation by email is fine. >> >> - Noel >> >> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >> > Dear Noel >> > >> > What do you mean by the "output files"? >> > >> > But yes, I can confirm that (for the code anyway). Is it enough to >> > confirm by email? >> > >> > Regards >> > Hugh >> > >> > On Friday 29 May 2009 15:24:33 you wrote: >> >> That's great, Hugh. >> >> >> >> Can you confirm that you are happy to place the code under the GPL >> >> licence, and the output files in the public domain? >> >> >> >> Once this is done, we can add the code/tests. >> >> >> >> - Noel >> >> >> >> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>: >> >> > Dear Noel >> >> > >> >> > I've implemented the feature in the Gaussian parser. Please find >> >> > attached the updated files and z-matrix and cartesian log files that >> >> > it works for. >> >> > >> >> > The code creates two attributes grads and gradvars. The first is an >> >> > ndarray of the gradients, the second is the names of the variables as >> >> > a list of strings. >> >> > >> >> > Cheers >> >> > Hugh >> >> > >> >> > >> >> > -- >> >> > _______________________________ >> >> > Hugh Chaffey-Millar, Dr. >> >> > Alexander von Humboldt Fellow >> >> > >> >> > Technische Universität München >> >> > Fachgebiet Molekulare Katalyse >> >> > Department Chemie >> >> > >> >> > Lichtenbergstr. 4 >> >> > 85747 Garching b. München >> >> > >> >> > Tel: +49 (0)89 289 13072 >> >> > hug...@ch... >> > >> > -- >> > _______________________________ >> > Hugh Chaffey-Millar, Dr. >> > Alexander von Humboldt Fellow >> > >> > Technische Universität München >> > Fachgebiet Molekulare Katalyse >> > Department Chemie >> > >> > Lichtenbergstr. 4 >> > 85747 Garching b. München >> > >> > Tel: +49 (0)89 289 13072 >> > hug...@ch... > > > -- > _______________________________ > Hugh Chaffey-Millar, Dr. > Alexander von Humboldt Fellow > > Technische Universität München > Fachgebiet Molekulare Katalyse > Department Chemie > > Lichtenbergstr. 4 > 85747 Garching b. München > > Tel: +49 (0)89 289 13072 > hug...@ch... > |
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From: Noel O'B. <bao...@gm...> - 2009-05-05 10:50:55
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Apparently cclib is going into Fedora along with GaussSum and QMForge. While this is good news, it puts some pressure on us to keep the API stable. - Noel |
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From: Noel O'B. <bao...@gm...> - 2009-04-07 08:48:39
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Karol, Is it really necessary to add warnings for partial output files? There are about 1000 points of failure here. What I do in GaussSum is a simple "catch all": try: # parse with cclib except: # message to user saying it couldn't be parsed, please contact support if necessary - Noel |
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From: SourceForge.net <no...@so...> - 2009-04-07 06:54:08
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Bugs item #2036521, was opened at 2008-08-03 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=2036521&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: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: Donnie Berkholz (spyderous) Assigned to: Nobody/Anonymous (nobody) Summary: cclib-0.9 fails to install Initial Comment: creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz. ---------------------------------------------------------------------- >Comment By: Noel O\'Boyle (baoilleach) Date: 2009-04-07 07:53 Message: I guess you're right about the versioning. But hopefully we won't have 91 versions before 1.0! ---------------------------------------------------------------------- Comment By: Donnie Berkholz (spyderous) Date: 2009-02-24 00:53 Message: By the way, it did install fine. ---------------------------------------------------------------------- Comment By: Donnie Berkholz (spyderous) Date: 2009-02-24 00:48 Message: Great to see some action on this! Just one small note -- that's exceptionally weird versioning. Most people consider 0.9 equivalent to 0.9.0 rather than 0.90 (so it would normally be followed by 0.9.1 instead of 0.91). ---------------------------------------------------------------------- Comment By: Noel O\'Boyle (baoilleach) Date: 2009-02-23 21:43 Message: I've made a new release, cclib-0.91 that hopefully solves this problem. Would appreciate if someone could test it. ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2009-02-23 08:10 Message: Whoops - sorry - I missed this bug report the first time round - I will sort it out. I consider following your suggestion, although actually in most cases we'd just prefer people email the list, because in general we need a test case, and many people file anonymous bug reports and never respond. - Noel ---------------------------------------------------------------------- Comment By: xaverxn (xaverxn) Date: 2009-02-22 21:33 Message: I can confirm that. Same error message, file is not existent anywhere before or after the 'python setup.py build' command. BTW: You should put some kind of 'bug report' button on your home page (cclib.sourceforge.net), not everyone will want / be able to get to this tracker otherwise. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-04-06 22:47:24
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Bugs item #2738818, was opened at 2009-04-07 00:27 Message generated for change (Comment added) made by langner You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2738818&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: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: Karol Langner (langner) Assigned to: Karol Langner (langner) Summary: Gaussian: atomcoords problem with nosymm Initial Comment: Gaussian does not print standard orientation when the nosymm option is given. Since the parser currently uses standard orientation and only falls back on a single input orientation when it is not found, atomcoords are not the proper dimensions in geometry optimizations that use nosymm. ---------------------------------------------------------------------- >Comment By: Karol Langner (langner) Date: 2009-04-07 00:47 Message: Fixed by r847, with an appropriate regression test function added for the file attached here. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2738818&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-04-06 22:27:50
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Bugs item #2738818, was opened at 2009-04-07 00:27 Message generated for change (Tracker Item Submitted) made by langner You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2738818&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: Karol Langner (langner) Assigned to: Karol Langner (langner) Summary: Gaussian: atomcoords problem with nosymm Initial Comment: Gaussian does not print standard orientation when the nosymm option is given. Since the parser currently uses standard orientation and only falls back on a single input orientation when it is not found, atomcoords are not the proper dimensions in geometry optimizations that use nosymm. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2738818&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-04-06 22:17:05
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Bugs item #1767309, was opened at 2007-08-03 22:29 Message generated for change (Settings changed) made by langner You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=1767309&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: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: Adam Tenderholt (atenderholt) >Assigned to: Karol Langner (langner) Summary: not parsing optimization steps Initial Comment: When the Symm(Follow) keyword is used to make geometry updates occur in the current symmetry, the resulting steps are not parsed. In the attached file, there are 4 steps; however, atomcoords is only length 1. ---------------------------------------------------------------------- >Comment By: Karol Langner (langner) Date: 2009-04-07 00:17 Message: Fixed with r846, with the file attached here added as a regression test (with an explicit test function). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=1767309&group_id=161285 |
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From: Noel O'B. <bao...@gm...> - 2009-04-03 13:42:49
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---------- Forwarded message ---------- From: Paulo Mendes <pj...@ue...> Date: 2009/4/3 Subject: RE: Problems parsing a file To: Noel O'Boyle <bao...@gm...> Ok, you can place the output file into the public domain. PM ------------------------------ *From:* Noel O'Boyle [mailto:bao...@gm...] *Sent:* 03 April 2009 12:56 *To:* Paulo Mendes *Subject:* Re: Problems parsing a file Ok, I see what the problem is. We have a policy at cclib of only fixing bugs for public domain output files. Are you willing to place the output file that you sent me into the public domain? If not, can you create another output file which has the same problem? - Noel 2009/4/3 Paulo Mendes <pj...@ue...> Hello: I have done some calculations using Gaussian 03W on nickel(II) complexes and used Gausssum to extract the basic information (DOS). The program run fine for every output files except for the one in the attachment (cclib has problems parsing the file). Someone can tell me what is wrong? Paulo Mendes |
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From: Karol M. L. <kar...@gm...> - 2009-03-08 10:51:43
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Sorry for the noise, it was problem with my system's DNS configuration. On Saturday 07 March 2009, Noel O'Boyle wrote: > Works for me. > > 2009/3/7 Karol M. Langner <kar...@gm...>: > > Hej, > > > > Sorry if this has been covered recently (I'm only getting back > > into work now), but what is up with the cclib wiki? > > http://cclib.sourceforge.net/ > > > > it does not load... > > > > Cheers, > > Karol > > > > -- > > written by Karol Langner > > Sat Mar 7 17:55:15 CET 2009 -- written by Karol Langner Sun Mar 8 11:55:11 CET 2009 |
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From: Karol M. L. <kar...@gm...> - 2009-03-08 09:38:05
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After further inspection it seems the server does not respond from anywhere in Poland... works fine from machines in other European countries I've tried. That's strange and pretty annoying! On Saturday 07 March 2009, Noel O'Boyle wrote: > Works for me. > > 2009/3/7 Karol M. Langner <kar...@gm...>: > > Hej, > > > > Sorry if this has been covered recently (I'm only getting back > > into work now), but what is up with the cclib wiki? > > http://cclib.sourceforge.net/ > > > > it does not load... > > > > Cheers, > > Karol > > > > -- > > written by Karol Langner > > Sat Mar 7 17:55:15 CET 2009 |
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From: Noel O'B. <bao...@gm...> - 2009-03-07 17:53:06
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Works for me. 2009/3/7 Karol M. Langner <kar...@gm...>: > Hej, > > Sorry if this has been covered recently (I'm only getting back into > work now), but what is up with the cclib wiki? > http://cclib.sourceforge.net/ > > it does not load... > > Cheers, > Karol > > -- > written by Karol Langner > Sat Mar 7 17:55:15 CET 2009 > > ------------------------------------------------------------------------------ > Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA > -OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise > -Strategies to boost innovation and cut costs with open source participation > -Receive a $600 discount off the registration fee with the source code: SFAD > http://p.sf.net/sfu/XcvMzF8H > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
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From: Karol M. L. <kar...@gm...> - 2009-03-07 17:00:13
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Hej, Sorry if this has been covered recently (I'm only getting back into work now), but what is up with the cclib wiki? http://cclib.sourceforge.net/ it does not load... Cheers, Karol -- written by Karol Langner Sat Mar 7 17:55:15 CET 2009 |
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From: Noel O'B. <bao...@gm...> - 2009-03-01 18:49:51
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GaussSum should be GPLv2 or later, at the discretion of the user. I believe cclib is LGPL v2 or later. The licenses should be specified on the websites - I will update. Noel 2009/2/28 Daniel Leidert <dan...@wg...>: > Hi Noel, > > The sites for (at least) gausssum are not clear, which version of the > GPL/LGPL applies to the software. The link at gausssum.sf.net points to > a site, where both versions, 2 and 3, are mentioned. Can I choose the > version on my own? The link for cclib points to version 3 of the GPL, > but the files in gausssum/cclib/* do not contain any clarification. So > this is LGPL 3 or can I choose it at my own too? > > I need to clarify this for the Debian package. > > TIA and regards, Daniel > > |
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From: Noel O'B. <bao...@gm...> - 2009-02-24 07:54:33
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I just rebuilt cclib 0.9 with a simpler setup.py as the generated .tar.gz file wan't installing correctly (see bug reports). I think that in future I will replace our current setup.py with this simple version as it seems that changing it has in the past only introduced difficulties. Noel |
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From: SourceForge.net <no...@so...> - 2009-02-24 00:53:12
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Bugs item #2036521, was opened at 2008-08-03 03:11 Message generated for change (Comment added) made by spyderous You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&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: Donnie Berkholz (spyderous) Assigned to: Nobody/Anonymous (nobody) Summary: cclib-0.9 fails to install Initial Comment: creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz. ---------------------------------------------------------------------- >Comment By: Donnie Berkholz (spyderous) Date: 2009-02-23 18:53 Message: By the way, it did install fine. ---------------------------------------------------------------------- Comment By: Donnie Berkholz (spyderous) Date: 2009-02-23 18:48 Message: Great to see some action on this! Just one small note -- that's exceptionally weird versioning. Most people consider 0.9 equivalent to 0.9.0 rather than 0.90 (so it would normally be followed by 0.9.1 instead of 0.91). ---------------------------------------------------------------------- Comment By: Noel O\'Boyle (baoilleach) Date: 2009-02-23 15:43 Message: I've made a new release, cclib-0.91 that hopefully solves this problem. Would appreciate if someone could test it. ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2009-02-23 02:10 Message: Whoops - sorry - I missed this bug report the first time round - I will sort it out. I consider following your suggestion, although actually in most cases we'd just prefer people email the list, because in general we need a test case, and many people file anonymous bug reports and never respond. - Noel ---------------------------------------------------------------------- Comment By: xaverxn (xaverxn) Date: 2009-02-22 15:33 Message: I can confirm that. Same error message, file is not existent anywhere before or after the 'python setup.py build' command. BTW: You should put some kind of 'bug report' button on your home page (cclib.sourceforge.net), not everyone will want / be able to get to this tracker otherwise. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-02-24 00:48:08
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Bugs item #2036521, was opened at 2008-08-03 03:11 Message generated for change (Comment added) made by spyderous You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&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: Donnie Berkholz (spyderous) Assigned to: Nobody/Anonymous (nobody) Summary: cclib-0.9 fails to install Initial Comment: creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz. ---------------------------------------------------------------------- >Comment By: Donnie Berkholz (spyderous) Date: 2009-02-23 18:48 Message: Great to see some action on this! Just one small note -- that's exceptionally weird versioning. Most people consider 0.9 equivalent to 0.9.0 rather than 0.90 (so it would normally be followed by 0.9.1 instead of 0.91). ---------------------------------------------------------------------- Comment By: Noel O\'Boyle (baoilleach) Date: 2009-02-23 15:43 Message: I've made a new release, cclib-0.91 that hopefully solves this problem. Would appreciate if someone could test it. ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2009-02-23 02:10 Message: Whoops - sorry - I missed this bug report the first time round - I will sort it out. I consider following your suggestion, although actually in most cases we'd just prefer people email the list, because in general we need a test case, and many people file anonymous bug reports and never respond. - Noel ---------------------------------------------------------------------- Comment By: xaverxn (xaverxn) Date: 2009-02-22 15:33 Message: I can confirm that. Same error message, file is not existent anywhere before or after the 'python setup.py build' command. BTW: You should put some kind of 'bug report' button on your home page (cclib.sourceforge.net), not everyone will want / be able to get to this tracker otherwise. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-02-23 23:22:18
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Bugs item #2036521, was opened at 2008-08-03 09:11 Message generated for change (Comment added) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&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: Donnie Berkholz (spyderous) Assigned to: Nobody/Anonymous (nobody) Summary: cclib-0.9 fails to install Initial Comment: creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz. ---------------------------------------------------------------------- >Comment By: Noel O\'Boyle (baoilleach) Date: 2009-02-23 21:43 Message: I've made a new release, cclib-0.91 that hopefully solves this problem. Would appreciate if someone could test it. ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2009-02-23 08:10 Message: Whoops - sorry - I missed this bug report the first time round - I will sort it out. I consider following your suggestion, although actually in most cases we'd just prefer people email the list, because in general we need a test case, and many people file anonymous bug reports and never respond. - Noel ---------------------------------------------------------------------- Comment By: xaverxn (xaverxn) Date: 2009-02-22 21:33 Message: I can confirm that. Same error message, file is not existent anywhere before or after the 'python setup.py build' command. BTW: You should put some kind of 'bug report' button on your home page (cclib.sourceforge.net), not everyone will want / be able to get to this tracker otherwise. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-02-23 08:10:33
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Bugs item #2036521, was opened at 2008-08-03 08:11 Message generated for change (Comment added) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&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: Donnie Berkholz (spyderous) Assigned to: Nobody/Anonymous (nobody) Summary: cclib-0.9 fails to install Initial Comment: creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz. ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2009-02-23 08:10 Message: Whoops - sorry - I missed this bug report the first time round - I will sort it out. I consider following your suggestion, although actually in most cases we'd just prefer people email the list, because in general we need a test case, and many people file anonymous bug reports and never respond. - Noel ---------------------------------------------------------------------- Comment By: xaverxn (xaverxn) Date: 2009-02-22 21:33 Message: I can confirm that. Same error message, file is not existent anywhere before or after the 'python setup.py build' command. BTW: You should put some kind of 'bug report' button on your home page (cclib.sourceforge.net), not everyone will want / be able to get to this tracker otherwise. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&group_id=161285 |
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From: SourceForge.net <no...@so...> - 2009-02-22 22:25:20
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Bugs item #2036521, was opened at 2008-08-03 10:11 Message generated for change (Comment added) made by xaverxn You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&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: Donnie Berkholz (spyderous) Assigned to: Nobody/Anonymous (nobody) Summary: cclib-0.9 fails to install Initial Comment: creating /var/tmp/portage/sci-chemistry/cclib-0.9/image/usr/lib/python2.5/site-packages/cclib/data error: can't copy 'data/regressionfiles.txt': doesn't exist or not a regular file Both the files under data_prefix in setup.py aren't actually in the tarball, cclib-0.9.tar.gz. ---------------------------------------------------------------------- Comment By: xaverxn (xaverxn) Date: 2009-02-22 22:33 Message: I can confirm that. Same error message, file is not existent anywhere before or after the 'python setup.py build' command. BTW: You should put some kind of 'bug report' button on your home page (cclib.sourceforge.net), not everyone will want / be able to get to this tracker otherwise. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2036521&group_id=161285 |
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From: Noel O'B. <bao...@gm...> - 2009-02-04 22:21:55
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Thanks Manuel, It's fixed in r838 and will be included in the next release. Let us know if you find any other bugs. - Noel 2009/2/3 Adam Tenderholt <a-t...@st...>: > Test file to be distributed with cclib. > > Begin forwarded message: > > From: Manuel Melle Franco <man...@gm...> > Date: February 3, 2009 5:07:01 AM PST > To: Adam Tenderholt <a-t...@st...> > Subject: Re: problems with cclib in gaussum > Hi, > > I made something with anthracene which runs in 3 minutes in my box > and should have the same problem that the file I've sent you. > I renamed the gaussian input file .gi since gmail would not allow me to > send .com files, funny! > > regards > > Manuel > > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > Portuguese mobile : 00351-918817917 > Portuguese work : 00351-220402526 > Spanish mobile: : 0034-651754516 > Italian mobile: : 0039-3283647205 > > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed that > uses it. > Rabindranath Tagore > > --------------------------------------------------------- > > > On Mon, Feb 2, 2009 at 10:16 PM, Adam Tenderholt <a-t...@st...> > wrote: >> >> Yes, an input file would be great as well. Thank you! >> >> >> On Feb 2, 2009, at 2:13 PM, Manuel Melle Franco wrote: >> >>> I prefer to modify it and send you another smaller one that gives the >>> same error, this is nothing special but still part of my research, do you >>> want an input too? >>> >>> regards >>> >>> Manu >>> ____________________________________________________________ >>> >>> Mohandas K. Gandhi often changed his mind publicly. An aide once asked >>> him how he could so freely contradict this week what he had said just >>> last week. The great man replied that it was because this week he knew >>> better. >>> >>> ____________________________________________________________ >>> >>> Manuel Melle-Franco, >>> Investigador Auxiliar do Requimte >>> Chemistry Department >>> Faculty of Sciences >>> University of Porto >>> Rua do Campo Alegre,687 >>> 4169-007 Porto >>> Portugal. >>> Portuguese mobile : 00351-918817917 >>> Portuguese work : 00351-220402526 >>> Spanish mobile: : 0034-651754516 >>> Italian mobile: : 0039-3283647205 >>> >>> --------------------------------------------------------- >>> >>> A mind all logic is like a knife all blade. It makes the hand bleed that >>> uses it. >>> Rabindranath Tagore >>> >>> --------------------------------------------------------- >>> >>> >>> On Mon, Feb 2, 2009 at 10:08 PM, Adam Tenderholt >>> <a-t...@st...> wrote: >>> Hi Manuel, >>> >>> Thank you for submitting your test file and proposed changes. You don't >>> have a problem with us adding that test file to our regression library, and >>> thus, into the public domain? >>> >>> Adam >>> >>> >>> >>> On Feb 2, 2009, at 10:34 AM, Manuel Melle Franco wrote: >>> >>> Dear Dr. Tenderholt, >>> >>> I found what is seems a bug in the parser of gaussian in cclib in order >>> to read >>> symmetry of vibrations. >>> >>> I changed some of the code so that it would work. >>> I am sending you also the file that gave me trouble. >>> >>> >>> ~ line 450 in the gaussian parser: >>> >>> # Lines with symmetries and symm. indices begin with >>> whitespace. >>> if line[1:15].strip() == "" and not line[21].isdigit(): >>> >>> However some modes have also a number in character 22 and then they would >>> not be proberly identified, so I changed it to >>> >>> if line[1:15].strip() == "" and (line[20].isalpha() or >>> line[21].isalpha() or line[22].isalpha()) : >>> >>> Now it works fine for me. >>> >>> >>> best regards and thanks for your library! >>> >>> >>> Manuel >>> >>> >>> >>> ____________________________________________________________ >>> >>> Mohandas K. Gandhi often changed his mind publicly. An aide once asked >>> him how he could so freely contradict this week what he had said just >>> last week. The great man replied that it was because this week he knew >>> better. >>> >>> ____________________________________________________________ >>> >>> Manuel Melle-Franco, >>> Investigador Auxiliar do Requimte >>> Chemistry Department >>> Faculty of Sciences >>> University of Porto >>> Rua do Campo Alegre,687 >>> 4169-007 Porto >>> Portugal. >>> Portuguese mobile : 00351-918817917 >>> Portuguese work : 00351-220402526 >>> Spanish mobile: : 0034-651754516 >>> Italian mobile: : 0039-3283647205 >>> >>> --------------------------------------------------------- >>> >>> A mind all logic is like a knife all blade. It makes the hand bleed that >>> uses it. >>> Rabindranath Tagore >>> >>> --------------------------------------------------------- >>> <test.log> >>> >>> >> > > > > > > ------------------------------------------------------------------------------ > Create and Deploy Rich Internet Apps outside the browser with > Adobe(R)AIR(TM) > software. With Adobe AIR, Ajax developers can use existing skills and code > to > build responsive, highly engaging applications that combine the power of > local > resources and data with the reach of the web. Download the Adobe AIR SDK and > Ajax docs to start building applications today-http://p.sf.net/sfu/adobe-com > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > > |
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From: Adam T. <a-t...@st...> - 2009-02-03 19:21:50
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Test file to be distributed with cclib. Begin forwarded message: > From: Manuel Melle Franco <man...@gm...> > Date: February 3, 2009 5:07:01 AM PST > To: Adam Tenderholt <a-t...@st...> > Subject: Re: problems with cclib in gaussum > > Hi, > > I made something with anthracene which runs in 3 minutes in my box > and should have the same problem that the file I've sent you. > I renamed the gaussian input file .gi since gmail would not allow me > to > send .com files, funny! > > regards > > Manuel > > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once > asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he > knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > Portuguese mobile : 00351-918817917 > Portuguese work : 00351-220402526 > Spanish mobile: : 0034-651754516 > Italian mobile: : 0039-3283647205 > > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed > that uses it. > Rabindranath Tagore > > --------------------------------------------------------- > > > On Mon, Feb 2, 2009 at 10:16 PM, Adam Tenderholt <a-t...@st... > > wrote: > Yes, an input file would be great as well. Thank you! > > > > On Feb 2, 2009, at 2:13 PM, Manuel Melle Franco wrote: > > I prefer to modify it and send you another smaller one that gives > the same error, this is nothing special but still part of my > research, do you want an input too? > > regards > > Manu > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once > asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he > knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > Portuguese mobile : 00351-918817917 > Portuguese work : 00351-220402526 > Spanish mobile: : 0034-651754516 > Italian mobile: : 0039-3283647205 > > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed > that uses it. > Rabindranath Tagore > > --------------------------------------------------------- > > > On Mon, Feb 2, 2009 at 10:08 PM, Adam Tenderholt <a-t...@st... > > wrote: > Hi Manuel, > > Thank you for submitting your test file and proposed changes. You > don't have a problem with us adding that test file to our regression > library, and thus, into the public domain? > > Adam > > > > On Feb 2, 2009, at 10:34 AM, Manuel Melle Franco wrote: > > Dear Dr. Tenderholt, > > I found what is seems a bug in the parser of gaussian in cclib in > order to read > symmetry of vibrations. > > I changed some of the code so that it would work. > I am sending you also the file that gave me trouble. > > > ~ line 450 in the gaussian parser: > > # Lines with symmetries and symm. indices begin with > whitespace. > if line[1:15].strip() == "" and not line[21].isdigit(): > > However some modes have also a number in character 22 and then they > would not be proberly identified, so I changed it to > > if line[1:15].strip() == "" and (line[20].isalpha() or > line[21].isalpha() or line[22].isalpha()) : > > Now it works fine for me. > > > best regards and thanks for your library! > > > Manuel > > > > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once > asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he > knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > Portuguese mobile : 00351-918817917 > Portuguese work : 00351-220402526 > Spanish mobile: : 0034-651754516 > Italian mobile: : 0039-3283647205 > > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed > that uses it. > Rabindranath Tagore > > --------------------------------------------------------- > <test.log> > > > > |
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From: Adam T. <a-t...@st...> - 2009-02-02 21:03:33
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Begin forwarded message: > From: Manuel Melle Franco <man...@gm...> > Date: February 2, 2009 10:34:11 AM PST > To: ate...@us... > Subject: problems with cclib in gaussum > > Dear Dr. Tenderholt, > > I found what is seems a bug in the parser of gaussian in cclib in > order to read > symmetry of vibrations. > > I changed some of the code so that it would work. > I am sending you also the file that gave me trouble. > > > ~ line 450 in the gaussian parser: > > # Lines with symmetries and symm. indices begin with > whitespace. > if line[1:15].strip() == "" and not > line[21].isdigit(): > > However some modes have also a number in character 22 and then they > would not be proberly identified, so I changed it to > > if line[1:15].strip() == "" and (line[20].isalpha() > or line[21].isalpha() or line[22].isalpha()) : > > Now it works fine for me. > > > best regards and thanks for your library! > > > Manuel > > > > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once > asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he > knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > Portuguese mobile : 00351-918817917 > Portuguese work : 00351-220402526 > Spanish mobile: : 0034-651754516 > Italian mobile: : 0039-3283647205 > > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed > that uses it. > Rabindranath Tagore > > --------------------------------------------------------- |
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