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From: <cnr...@us...> - 2007-07-25 04:03:36
|
Revision: 701 http://cclib.svn.sourceforge.net/cclib/?rev=701&view=rev Author: cnrowley Date: 2007-07-24 21:03:17 -0700 (Tue, 24 Jul 2007) Log Message: ----------- fixed atomcoords bug Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-07-25 03:07:44
|
Revision: 700 http://cclib.svn.sourceforge.net/cclib/?rev=700&view=rev Author: cnrowley Date: 2007-07-24 20:07:42 -0700 (Tue, 24 Jul 2007) Log Message: ----------- Script to merge turbomole files Added Paths: ----------- branches/turbomoleparser/src/scripts/merge_turbo This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-07-25 03:04:30
|
Revision: 699 http://cclib.svn.sourceforge.net/cclib/?rev=699&view=rev Author: cnrowley Date: 2007-07-24 20:03:55 -0700 (Tue, 24 Jul 2007) Log Message: ----------- Turbomole parser - first version Added Paths: ----------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-07-25 03:01:55
|
Revision: 698 http://cclib.svn.sourceforge.net/cclib/?rev=698&view=rev Author: cnrowley Date: 2007-07-24 20:01:45 -0700 (Tue, 24 Jul 2007) Log Message: ----------- Turbomole parser - first version Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/logfileparser.py branches/turbomoleparser/src/cclib/parser/utils.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-07-15 19:17:30
|
Revision: 697 http://svn.sourceforge.net/cclib/?rev=697&view=rev Author: baoilleach Date: 2007-07-15 12:17:29 -0700 (Sun, 15 Jul 2007) Log Message: ----------- data.py: Added readjson() method, the evil twin of ccData.writejson(). Modified Paths: -------------- trunk/src/cclib/data.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-07-14 18:02:59
|
Revision: 696 http://svn.sourceforge.net/cclib/?rev=696&view=rev Author: baoilleach Date: 2007-07-14 11:02:54 -0700 (Sat, 14 Jul 2007) Log Message: ----------- (1) Moved cclibData from logfileparser.py to ../data.py, and renamed to ccData (2) Added methods to ccData: listify() and arrayify() to convert array attributes to and from lists (3) Commented out __setattr__ magic, in favour of a call to arrayify() in logfileparser.py (4) Added the writejson() method to ccData, which either returns a JSON string, or writes it to a file Notes: (1) pickle now works, both for the arrayified ccData, and the listified one. (2) ccData._attrlist is duplicated by ccData._attrtypes.keys() Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py Added Paths: ----------- trunk/src/cclib/data.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-13 04:33:35
|
Revision: 695 http://svn.sourceforge.net/cclib/?rev=695&view=rev Author: atenderholt Date: 2007-07-12 21:33:33 -0700 (Thu, 12 Jul 2007) Log Message: ----------- ORCA parser: added support for raman calculations Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-13 04:33:12
|
Revision: 694 http://svn.sourceforge.net/cclib/?rev=694&view=rev Author: atenderholt Date: 2007-07-12 21:33:09 -0700 (Thu, 12 Jul 2007) Log Message: ----------- ORCA data files: added raman calculations Added Paths: ----------- branches/orca/data/ORCA/basicORCA2.6/dvb_raman.inp branches/orca/data/ORCA/basicORCA2.6/dvb_raman.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-12 18:51:44
|
Revision: 693 http://svn.sourceforge.net/cclib/?rev=693&view=rev Author: atenderholt Date: 2007-07-12 11:51:42 -0700 (Thu, 12 Jul 2007) Log Message: ----------- Orca parser: two bug fixes related to duplicated aonames and mocoeffs > 9.99999 Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-12 08:10:54
|
Revision: 692 http://svn.sourceforge.net/cclib/?rev=692&view=rev Author: langner Date: 2007-07-12 01:10:51 -0700 (Thu, 12 Jul 2007) Log Message: ----------- Made ccget usable after recent parser-data separation. Also, a small fix im GAMESS parser for older versions (regression added). Modified Paths: -------------- trunk/data/regressionfiles.txt trunk/src/cclib/parser/gamessparser.py trunk/src/scripts/ccget This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-12 00:31:25
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Revision: 691 http://svn.sourceforge.net/cclib/?rev=691&view=rev Author: langner Date: 2007-07-11 17:31:23 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Fixed parsing statement in regression.py, and added *.out in GAMESS-US directory. Modified Paths: -------------- trunk/test/regression.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-12 00:27:51
|
Revision: 690 http://svn.sourceforge.net/cclib/?rev=690&view=rev Author: langner Date: 2007-07-11 17:27:50 -0700 (Wed, 11 Jul 2007) Log Message: ----------- ***MAJOR CHANGE*** Parser and data objects are now separate. When called, Logfile.parse() returns an instance of cclibData, which contains any parsed attributes that are in _attrlist. All calls will now need to be of the form data = ccopen(...).parse(). Note that the parsing code itself (method Logfile.extract) is unchanged. Test statistics unchanged. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py trunk/test/testGeoOpt.py trunk/test/testall.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-11 18:54:12
|
Revision: 689 http://svn.sourceforge.net/cclib/?rev=689&view=rev Author: atenderholt Date: 2007-07-11 11:54:11 -0700 (Wed, 11 Jul 2007) Log Message: ----------- ORCA parser: Added code for handling ir frequencies and intensities; units of intensities might be incorrect for the cclib standard Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-11 18:53:47
|
Revision: 688 http://svn.sourceforge.net/cclib/?rev=688&view=rev Author: atenderholt Date: 2007-07-11 11:53:45 -0700 (Wed, 11 Jul 2007) Log Message: ----------- ORCA test files: added files for ir frequency calcs Added Paths: ----------- branches/orca/data/ORCA/basicORCA2.6/dvb_ir.inp branches/orca/data/ORCA/basicORCA2.6/dvb_ir.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-07-11 18:12:56
|
Revision: 687 http://svn.sourceforge.net/cclib/?rev=687&view=rev Author: baoilleach Date: 2007-07-11 11:12:56 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Initialized merge tracking via "svnmerge" with revisions "1-685" from https://cclib.svn.sourceforge.net/svnroot/cclib/trunk Property Changed: ---------------- branches/turbomoleparser/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-07-11 18:07:17
|
Revision: 686 http://svn.sourceforge.net/cclib/?rev=686&view=rev Author: baoilleach Date: 2007-07-11 11:07:16 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Creating branch for the turbomole parser Added Paths: ----------- branches/turbomoleparser/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-11 10:13:20
|
Revision: 685 http://svn.sourceforge.net/cclib/?rev=685&view=rev Author: langner Date: 2007-07-11 03:13:19 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Added extended water_mp2_nprint9 regression to GAMESS-US (has more data after eigenvectors). Modified Paths: -------------- trunk/data/regressionfiles.txt This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-11 09:21:33
|
Revision: 684 http://svn.sourceforge.net/cclib/?rev=684&view=rev Author: langner Date: 2007-07-11 02:21:31 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Reverting data/GAMESS/basicGAMESS-US/water_mp2 test files to that before r675, new files will be added as regressions. Modified Paths: -------------- trunk/data/GAMESS/basicGAMESS-US/water_mp2.inp trunk/data/GAMESS/basicGAMESS-US/water_mp2.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-11 09:09:36
|
Revision: 683 http://svn.sourceforge.net/cclib/?rev=683&view=rev Author: langner Date: 2007-07-11 02:09:34 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Minor fix: checking of presence of PASS in test docstring in Python2.4 Modified Paths: -------------- trunk/test/bettertest.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-07-11 08:52:52
|
Revision: 682 http://svn.sourceforge.net/cclib/?rev=682&view=rev Author: langner Date: 2007-07-11 01:52:45 -0700 (Wed, 11 Jul 2007) Log Message: ----------- Small fix in setup.py: install data files to catalog from the correct Python version Modified Paths: -------------- trunk/setup.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-11 00:35:09
|
Revision: 681 http://svn.sourceforge.net/cclib/?rev=681&view=rev Author: atenderholt Date: 2007-07-10 17:35:08 -0700 (Tue, 10 Jul 2007) Log Message: ----------- ORCA parser: Added charge and multiplicity attributes; also parser geotargets and geovalues Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-10 23:25:28
|
Revision: 680 http://svn.sourceforge.net/cclib/?rev=680&view=rev Author: atenderholt Date: 2007-07-10 16:25:25 -0700 (Tue, 10 Jul 2007) Log Message: ----------- Orca parser: minor code change to work with beta spins of mocoeffs Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-10 22:07:32
|
Revision: 679 http://svn.sourceforge.net/cclib/?rev=679&view=rev Author: atenderholt Date: 2007-07-10 15:07:32 -0700 (Tue, 10 Jul 2007) Log Message: ----------- Orca test files: Realized the restricted single point calc was actually unrestricted without mocoeffs/overlaps, so it was redone. Also adding unrestricted single point. Modified Paths: -------------- branches/orca/data/ORCA/basicORCA2.6/dvb_sp.inp branches/orca/data/ORCA/basicORCA2.6/dvb_sp.out Added Paths: ----------- branches/orca/data/ORCA/basicORCA2.6/dvb_un_sp.inp branches/orca/data/ORCA/basicORCA2.6/dvb_un_sp.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-10 21:59:23
|
Revision: 678 http://svn.sourceforge.net/cclib/?rev=678&view=rev Author: atenderholt Date: 2007-07-10 14:59:21 -0700 (Tue, 10 Jul 2007) Log Message: ----------- ORCA parser: Added support for parsing mocoeffs of restricted calcs, provided Print[ P_MOs ] 1 is added to the output section of an input file. Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-07-10 21:30:32
|
Revision: 677 http://svn.sourceforge.net/cclib/?rev=677&view=rev Author: atenderholt Date: 2007-07-10 14:30:27 -0700 (Tue, 10 Jul 2007) Log Message: ----------- ORCA Parser: minor bug fix when handling orbital energies of restricted calcs Modified Paths: -------------- branches/orca/src/cclib/parser/orcaparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |