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From: <bao...@us...> - 2006-06-18 10:43:44
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Revision: 213 Author: baoilleach Date: 2006-06-18 03:43:32 -0700 (Sun, 18 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=213&view=rev Log Message: ----------- More pylint style improvements Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-06-18 13:10:12
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Revision: 214 Author: baoilleach Date: 2006-06-18 06:10:04 -0700 (Sun, 18 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=214&view=rev Log Message: ----------- Finished the pylint recommendations on spacing. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2006-06-26 00:22:01
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Revision: 228 Author: atenderholt Date: 2006-06-25 17:21:57 -0700 (Sun, 25 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=228&view=rev Log Message: ----------- Fixed one of the errors with the Mo5Obdt2-c2v-opt.adfout example, which had to do with the SFOs being made of more than two combinations of atoms (4, because of rotation in c2v point group). At least one error is still present with atomcoords. It looks like non-coordinate integers are being parsed as well, which makes some of the atomcoords list have more than the 3 values for x,y,z. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2006-06-26 00:26:01
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Revision: 229 Author: atenderholt Date: 2006-06-25 17:25:58 -0700 (Sun, 25 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=229&view=rev Log Message: ----------- Hopefully fixed the last error in Mo5Obdt2-c2v-opt. Problem was that it was adding line.split()[5:], but sometimes there was more than 3 fields left, so it was changed to [5:8]. Need to check actual parsed values to make sure it is parsed correctly. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-23 12:45:33
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Revision: 320 Author: baoilleach Date: 2006-08-23 05:45:12 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=320&view=rev Log Message: ----------- ADF Parser: Bug was found when parsing Os3CO12-D3h.out from Nuno Bandeira. Components of the same SFO were identified based on the sum of the squares of contributions. However, due to rounding errors in the log file, this doesn't always work. Instead, used a method based on the structure of the log file. In addition, simplified the parsing somewhat by using negative indices for lines with different numbers of split() terms. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-23 13:54:19
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Revision: 321 Author: baoilleach Date: 2006-08-23 06:37:05 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=321&view=rev Log Message: ----------- ADF parser: Bug fix for Os3CO12-D3h.out to parse out the HOMO. The problem was that the line length was not 77 but 78, perhaps due to it being a newer version of ADF. The code is now line length independent. However, a further bug has been identified. E orbitals should be duplicated, and not just entered once. As a result, it is expected that the length of mosyms and moenengergies is not equal to nmo. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2006-09-23 00:30:12
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Revision: 343
http://svn.sourceforge.net/cclib/?rev=343&view=rev
Author: atenderholt
Date: 2006-09-22 17:30:06 -0700 (Fri, 22 Sep 2006)
Log Message:
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adfparser on Mo4mdt3-1_102.adfout: If scf doesn't converge "but result is acceptable", the parser emits a warning and exits a loop; previously, the parser got stuck in the loop skipping many attributes
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-09-30 07:56:47
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Revision: 356
http://svn.sourceforge.net/cclib/?rev=356&view=rev
Author: atenderholt
Date: 2006-09-30 00:56:44 -0700 (Sat, 30 Sep 2006)
Log Message:
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ADF parser: (Bug Fix) Mocoeffs with multiple symmetry groups are now sorted according to MO energy, instead of in symmertry blocks (I hope; as near as I can tell from initial tests, Mulliken calcs now work correctly)
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-02 18:40:18
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Revision: 357
http://svn.sourceforge.net/cclib/?rev=357&view=rev
Author: atenderholt
Date: 2006-10-02 11:40:15 -0700 (Mon, 02 Oct 2006)
Log Message:
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ADF parser: (Bug fix) homos was incorrect if the lumo is a degenerate set of orbitals. Small example file still needs to be created for regression tests.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-02 23:20:37
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Revision: 359
http://svn.sourceforge.net/cclib/?rev=359&view=rev
Author: atenderholt
Date: 2006-10-02 16:20:28 -0700 (Mon, 02 Oct 2006)
Log Message:
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ADF parser: fixed the some of the errors found in the regression test, which were due to the symlist needed for handling symmetries > C1 correctly.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-10 01:21:06
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Revision: 366
http://svn.sourceforge.net/cclib/?rev=366&view=rev
Author: atenderholt
Date: 2006-10-09 18:21:01 -0700 (Mon, 09 Oct 2006)
Log Message:
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ADF parser: (Bug fix) Now handles spherical symmetries (ie. single atoms) correctly for P and D orbitals.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-23 18:50:19
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Revision: 378
http://svn.sourceforge.net/cclib/?rev=378&view=rev
Author: atenderholt
Date: 2006-10-23 11:50:09 -0700 (Mon, 23 Oct 2006)
Log Message:
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ADF parser: (Bug fix) The homos of the Fe-ox3-final test file are now parsed correctly. There may be a similar problem with a symmetric molecule with a similar spin state, but a test file needs to be generated first.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-24 18:06:56
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Revision: 383
http://svn.sourceforge.net/cclib/?rev=383&view=rev
Author: atenderholt
Date: 2006-10-24 11:06:51 -0700 (Tue, 24 Oct 2006)
Log Message:
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ADF parser: (Bug Fix) If MO info is missing, fill energies with 99999 and syms with A as necessary. Throw a logging warning instead of an error since it's not technically an error anymore.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-25 20:45:17
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Revision: 389
http://svn.sourceforge.net/cclib/?rev=389&view=rev
Author: atenderholt
Date: 2006-10-25 13:45:12 -0700 (Wed, 25 Oct 2006)
Log Message:
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ADF parser: (Bug fix) If the calculation doesn't converge (ie. SCF NOT CONVERGED), throw a warning via the logger. It should be up to the user whether the mocoeffs/moenergies are to be trusted, but they should be warned. Discusion about whether it should throw error or critical instead of a warning can happen on cclib-devel if necessary.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-31 01:30:45
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Revision: 394
http://svn.sourceforge.net/cclib/?rev=394&view=rev
Author: atenderholt
Date: 2006-10-30 17:30:38 -0800 (Mon, 30 Oct 2006)
Log Message:
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ADF parser: Added the coreelectrons attribute
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-11-13 21:12:16
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Revision: 412
http://svn.sourceforge.net/cclib/?rev=412&view=rev
Author: atenderholt
Date: 2006-11-13 13:12:04 -0800 (Mon, 13 Nov 2006)
Log Message:
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ADF: updated ADF to use the new nmo API; very minor change as nmo[alpha] == nmo[beta] as far as I know.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-11-16 02:50:13
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Revision: 413
http://svn.sourceforge.net/cclib/?rev=413&view=rev
Author: atenderholt
Date: 2006-11-15 18:50:08 -0800 (Wed, 15 Nov 2006)
Log Message:
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ADF: Fixed nmo definition for restricted calcs
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-12-07 18:29:55
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Revision: 440
http://svn.sourceforge.net/cclib/?rev=440&view=rev
Author: atenderholt
Date: 2006-12-07 10:29:42 -0800 (Thu, 07 Dec 2006)
Log Message:
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ADF: Parser fragment information since there isn't a one-to-one correspondence between atoms and fragments
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-12-08 02:05:37
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Revision: 441
http://svn.sourceforge.net/cclib/?rev=441&view=rev
Author: atenderholt
Date: 2006-12-07 18:05:30 -0800 (Thu, 07 Dec 2006)
Log Message:
-----------
ADF parser: Fixed errors that the regression.py script shows. One was related to the "symlist" not having the correct size for a nonsymmetric case because it only printed orbitals 26-45. The second relating to moenergies (references to moenergies when there was only a self.moenergies in the scope).
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <bao...@us...> - 2006-12-08 21:18:07
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Revision: 445
http://svn.sourceforge.net/cclib/?rev=445&view=rev
Author: baoilleach
Date: 2006-12-08 13:18:05 -0800 (Fri, 08 Dec 2006)
Log Message:
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vibdisps added for ADF. All current tests for vibrations pass, but just need to add a few more for Raman.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <bao...@us...> - 2006-12-10 21:27:48
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Revision: 448
http://svn.sourceforge.net/cclib/?rev=448&view=rev
Author: baoilleach
Date: 2006-12-10 13:27:46 -0800 (Sun, 10 Dec 2006)
Log Message:
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Mocoeffs API change: Updated ADF parser to use new definition of mocoeffs.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2007-03-20 21:18:31
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Revision: 580
http://svn.sourceforge.net/cclib/?rev=580&view=rev
Author: langner
Date: 2007-03-20 14:18:27 -0700 (Tue, 20 Mar 2007)
Log Message:
-----------
Refactored code thet parses mocoeff in ADF parser: is now independent of number of comment lines between tables, perhaps also a touch more readable.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2007-03-27 23:50:25
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Revision: 602
http://svn.sourceforge.net/cclib/?rev=602&view=rev
Author: atenderholt
Date: 2007-03-27 16:50:21 -0700 (Tue, 27 Mar 2007)
Log Message:
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ADF parser: Bug fix for the HgMeBr_zso_orig.out file. ADF2006.01 adds an extra note and blank after saying how many basis functions there are.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2007-06-13 11:03:43
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Revision: 649
http://svn.sourceforge.net/cclib/?rev=649&view=rev
Author: langner
Date: 2007-06-13 04:03:36 -0700 (Wed, 13 Jun 2007)
Log Message:
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Added code for parsing BAS indices into atombasis for ADF - this is commented out, however, as it is not useful since MOs in ADF are built from SFOs, not BAS functions.
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2007-09-03 19:12:59
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Revision: 746
http://cclib.svn.sourceforge.net/cclib/?rev=746&view=rev
Author: atenderholt
Date: 2007-09-03 12:12:56 -0700 (Mon, 03 Sep 2007)
Log Message:
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ADF parser: fixed Frags_NiCO4 parse error; now it correctly detects different create run format and skips mutiple calculations in the same log file
Modified Paths:
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trunk/src/cclib/parser/adfparser.py
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