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From: <bao...@us...> - 2007-02-27 16:22:21
|
Revision: 551
http://svn.sourceforge.net/cclib/?rev=551&view=rev
Author: baoilleach
Date: 2007-02-27 08:22:19 -0800 (Tue, 27 Feb 2007)
Log Message:
-----------
GAMESS-UK: Adding coreelectrons. Now passes test.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2007-02-27 14:24:13
|
Revision: 550
http://svn.sourceforge.net/cclib/?rev=550&view=rev
Author: baoilleach
Date: 2007-02-27 06:24:06 -0800 (Tue, 27 Feb 2007)
Log Message:
-----------
testCore: 3 tests fail, 1 test passes.
Modified Paths:
--------------
trunk/test/testCore.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...> - 2007-02-27 09:43:45
|
Revision: 549
http://svn.sourceforge.net/cclib/?rev=549&view=rev
Author: baoilleach
Date: 2007-02-27 01:43:42 -0800 (Tue, 27 Feb 2007)
Log Message:
-----------
Merged revisions 481-537,540-542,544-546 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
........
r481 | langner | 2007-01-30 23:39:01 +0000 (Tue, 30 Jan 2007) | 1 line
Introducing LogFile.parse(), and parse() of child classes renamed to extract(). Addition of fupdate and cupdate to GAMESS.extract().
........
r482 | langner | 2007-01-31 14:31:59 +0000 (Wed, 31 Jan 2007) | 1 line
Moved generic conversion of attributes to arrays from .extract() to .parse() - conversion takes place only if attribute is not already an array. Also: fixed dimensions of geovalues in Jaguar parser so that it can be converted to an array (there is no first energy change, so it is set to zero); moenergies is not converted to an array, kept as a list of rank-1 arrays, as per wiki. No changes when running tests.
........
r483 | langner | 2007-02-01 10:34:03 +0000 (Thu, 01 Feb 2007) | 1 line
Moved conversion of moenergies and scfvalues to lists of arrays to LogFile.parse() from specific parsers. No changes in tests.
........
r484 | langner | 2007-02-01 13:42:37 +0000 (Thu, 01 Feb 2007) | 1 line
Added IOError arounf call to openlogfile in ccopen, which returns None.
........
r485 | langner | 2007-02-01 13:44:23 +0000 (Thu, 01 Feb 2007) | 1 line
Set LogFile.parsed to False at end of LogFile.clean().
........
r486 | langner | 2007-02-01 13:54:00 +0000 (Thu, 01 Feb 2007) | 1 line
Rewrote condition for self.extract() call in LogFile.parse() to an AttributeError exception.
........
r487 | langner | 2007-02-01 14:08:36 +0000 (Thu, 01 Feb 2007) | 1 line
Moved to LogFile.parse(): creation of default coreelectrons; setting default value of nmo to nbasis; setting self.parsed to True after parsing.
........
r488 | baoilleach | 2007-02-02 08:11:18 +0000 (Fri, 02 Feb 2007) | 1 line
Volume.py: Calculates electron density now. I realised that there was no shortcut (at least that I could think of). You just need to iterate over all of the occupied orbitals and add up the squares of the wavefunctions.
........
r489 | langner | 2007-02-02 16:11:25 +0000 (Fri, 02 Feb 2007) | 1 line
Move to LogFile.parse from extract method of specific parsers: opening/closing file object, initializing and final update of self.progress.
........
r490 | baoilleach | 2007-02-02 16:20:02 +0000 (Fri, 02 Feb 2007) | 1 line
Volume: Minor type correction (float-->integer) required for the Numeric version I'm using on Windows.
........
r491 | langner | 2007-02-02 17:23:33 +0000 (Fri, 02 Feb 2007) | 1 line
Created LogFile.updateprogress() for updating LogFile.progress; replaced code with a call to the method in all parsers.
........
r493 | langner | 2007-02-03 10:57:17 +0000 (Sat, 03 Feb 2007) | 1 line
Modifying LogFile.__setattr__ to update LogFile.logger for elements of LogFile.attrlist.
........
r494 | langner | 2007-02-03 11:13:55 +0000 (Sat, 03 Feb 2007) | 1 line
Oops, moving back to revision 492. Previous commit belongs in the parser-refactoring branch.
........
r513 | baoilleach | 2007-02-09 19:45:10 +0000 (Fri, 09 Feb 2007) | 1 line
Wrote gbasis for Jaguar. Looks fine, but after adding some more tests, there are several failures for different parsers, so need to look into these.
........
r514 | baoilleach | 2007-02-11 21:23:57 +0000 (Sun, 11 Feb 2007) | 1 line
Corrected a basis fn test. Passes for Gaussian. All of the GAMESS ones have only half the correct number due to symmetry issues. Am unsure about the Jaguar ones, as I thought I had it all figured out.
........
r515 | baoilleach | 2007-02-13 10:17:44 +0000 (Tue, 13 Feb 2007) | 1 line
GAMESS parser now handles gbasis correctly for symmetrical molecules.
........
r516 | langner | 2007-02-13 10:49:25 +0000 (Tue, 13 Feb 2007) | 1 line
Fixed names and docstrings of MP tests for messages in testall.py
........
r518 | baoilleach | 2007-02-14 08:09:21 +0000 (Wed, 14 Feb 2007) | 1 line
GAMESSUK gbasis now works fine for symmetrical molecules. Corrected small error in GAMESS gbasis.
........
r519 | baoilleach | 2007-02-14 09:30:58 +0000 (Wed, 14 Feb 2007) | 1 line
Removed all reference to gbasis for Jaguar. Be gone!
........
r520 | baoilleach | 2007-02-14 19:59:44 +0000 (Wed, 14 Feb 2007) | 1 line
Jaguar parser, atomcoords: Got two more tests to pass by avoiding including the input geometry twice
........
r521 | baoilleach | 2007-02-16 14:16:01 +0000 (Fri, 16 Feb 2007) | 1 line
GAMESS-UK MPx test files: Uploaded test files for MP2 and MP3, which seems to be all that's available.
........
r522 | baoilleach | 2007-02-17 12:22:42 +0000 (Sat, 17 Feb 2007) | 1 line
Tests: (1) Simplified testMP and added tests for GAMESS-UK. (2) Moved CDA test code from cda.py to testcda.py.
........
r523 | atenderholt | 2007-02-17 21:02:52 +0000 (Sat, 17 Feb 2007) | 2 lines
CDA: Moved extra value of 2 into the result matrix, to better agree with Frenking's code.
........
r524 | langner | 2007-02-18 15:09:17 +0000 (Sun, 18 Feb 2007) | 1 line
GAMESS-UK parser: code for parsing mpenergies; small hack to scfenergies parsing code also needed.
........
r525 | baoilleach | 2007-02-19 13:12:32 +0000 (Mon, 19 Feb 2007) | 1 line
Changed all float arrays to explicitly use typecode 'd'. Integer arrays should explicitly use typecode 'i'. (Need to add note on devel attribute wiki table). testcda.py now works for me.
........
r526 | baoilleach | 2007-02-19 15:42:14 +0000 (Mon, 19 Feb 2007) | 1 line
Combination of Karol's original code and some of mine to allow different docstrings for different MP levels in testMP.py
........
r527 | atenderholt | 2007-02-19 17:20:31 +0000 (Mon, 19 Feb 2007) | 2 lines
Added some assertion statements to testcda to check if its results agree with Frenking's cda
........
r528 | baoilleach | 2007-02-21 08:05:58 +0000 (Wed, 21 Feb 2007) | 1 line
2 more tests pass! Fixed problem with length of geotargets in Jaguar.
........
r529 | baoilleach | 2007-02-21 09:23:13 +0000 (Wed, 21 Feb 2007) | 1 line
Small fix: pyopenbabel not longer a dependency of cclib2openbabel.py.
........
r530 | langner | 2007-02-21 11:08:55 +0000 (Wed, 21 Feb 2007) | 1 line
Overriding test methods for aooverlaps, mocoeffs, and mosyms for Jaguar 4.2 and 6.5, since the test files do not contain them.
........
r531 | langner | 2007-02-21 11:34:06 +0000 (Wed, 21 Feb 2007) | 1 line
One more method overriden for jaguar 6.0 parser: for mosyms in SPun test (also not in out file).
........
r532 | langner | 2007-02-21 12:11:30 +0000 (Wed, 21 Feb 2007) | 1 line
Overriding last failed Jaguar 6.5 test: for moenergies (again, because the test files are incomplete; here, ipvirt=-1 is missing from te input file.
........
r534 | baoilleach | 2007-02-21 19:48:48 +0000 (Wed, 21 Feb 2007) | 1 line
Revert: debug statements in jaguarparser.py included in r532 by accident
........
r535 | baoilleach | 2007-02-21 20:08:45 +0000 (Wed, 21 Feb 2007) | 1 line
testSPun.py: Changed the test for Jag6.5 moenergies to fit the log file, which doesn't contain the full no. of moenergies.
........
r536 | baoilleach | 2007-02-21 20:42:14 +0000 (Wed, 21 Feb 2007) | 1 line
Using unittest with testcda. Also added a framework for automatically running all 'methods' tests, called methods.py.
........
r537 | langner | 2007-02-22 10:56:43 +0000 (Thu, 22 Feb 2007) | 1 line
Minor typos in docstrings.
........
r540 | baoilleach | 2007-02-22 14:11:34 +0000 (Thu, 22 Feb 2007) | 4 lines
(1) Added tests for coreelectrons
(2) Modified logfileparser to set some arrays to 'i' not 'd'
(3) Modified assertArrayEquals to produce better error messages
(4) Fixed minor typo in testMP
........
r541 | atenderholt | 2007-02-22 20:04:46 +0000 (Thu, 22 Feb 2007) | 2 lines
ADF data files: Added MoOCl4 (DZP basis set, frozen core on Mo)
........
r542 | baoilleach | 2007-02-22 21:22:02 +0000 (Thu, 22 Feb 2007) | 1 line
GAMESS-UK data files for coreelectrons
........
r544 | baoilleach | 2007-02-24 12:29:48 +0000 (Sat, 24 Feb 2007) | 4 lines
More data files:
(1) Bug: GAMESS fails when parsing an imaginary frequency (worth checking using planar ammonia with other codes)
(2) PC-GAMESS can do TDDFT!
(3) PC-GAMESS can do MP2/3/4
........
r545 | baoilleach | 2007-02-24 13:44:03 +0000 (Sat, 24 Feb 2007) | 4 lines
A few fixes for GAMESS:
(1) Was failing to parse a DFT calculation
(2) frequencies: When leaving out the 5/6 rotations and translations, I found that they aren't always the first 5/6
(3) frequencies: Can now handle imaginary frequencies (returned as a negative value)
........
r546 | baoilleach | 2007-02-25 21:05:35 +0000 (Sun, 25 Feb 2007) | 1 line
Bumped up versions to cclib-0.7b. Added some text to CHANGELOG, but needs some more work.
........
Revision Links:
--------------
http://svn.sourceforge.net/cclib/?rev=492&view=rev
Modified Paths:
--------------
branches/cclib-0.7/CHANGELOG
branches/cclib-0.7/INSTALL
branches/cclib-0.7/setup.py
branches/cclib-0.7/src/cclib/__init__.py
branches/cclib-0.7/src/cclib/bridge/__init__.py
branches/cclib-0.7/src/cclib/method/cda.py
branches/cclib-0.7/src/cclib/method/cspa.py
branches/cclib-0.7/src/cclib/method/density.py
branches/cclib-0.7/src/cclib/method/fragments.py
branches/cclib-0.7/src/cclib/method/mbo.py
branches/cclib-0.7/src/cclib/method/mpa.py
branches/cclib-0.7/src/cclib/method/opa.py
branches/cclib-0.7/src/cclib/method/population.py
branches/cclib-0.7/src/cclib/method/volume.py
branches/cclib-0.7/src/cclib/parser/adfparser.py
branches/cclib-0.7/src/cclib/parser/gamessparser.py
branches/cclib-0.7/src/cclib/parser/gamessukparser.py
branches/cclib-0.7/src/cclib/parser/gaussianparser.py
branches/cclib-0.7/src/cclib/parser/jaguarparser.py
branches/cclib-0.7/src/cclib/parser/logfileparser.py
branches/cclib-0.7/src/cclib/parser/utils.py
branches/cclib-0.7/src/scripts/cda
branches/cclib-0.7/test/bettertest.py
branches/cclib-0.7/test/testBasis.py
branches/cclib-0.7/test/testGeoOpt.py
branches/cclib-0.7/test/testMP.py
branches/cclib-0.7/test/testSPun.py
branches/cclib-0.7/test/testall.py
Added Paths:
-----------
branches/cclib-0.7/data/ADF/basicADF2004.01/MoOCl4-sp.adfin
branches/cclib-0.7/data/ADF/basicADF2004.01/MoOCl4-sp.adfout
branches/cclib-0.7/data/GAMESS/basicGAMESS-US/nh3_ts_ir.inp
branches/cclib-0.7/data/GAMESS/basicGAMESS-US/nh3_ts_ir.out
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/dvb_td.inp
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/dvb_td.out
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp2.inp
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp2.out
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp3.inp
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp3.out
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp4.inp
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp4.out
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.inp
branches/cclib-0.7/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.out
branches/cclib-0.7/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.in
branches/cclib-0.7/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.out
branches/cclib-0.7/data/GAMESS-UK/basicGAMESS-UK/water_mp2.in
branches/cclib-0.7/data/GAMESS-UK/basicGAMESS-UK/water_mp2.out
branches/cclib-0.7/data/GAMESS-UK/basicGAMESS-UK/water_mp3.in
branches/cclib-0.7/data/GAMESS-UK/basicGAMESS-UK/water_mp3.out
branches/cclib-0.7/test/methods.py
branches/cclib-0.7/test/testCore.py
branches/cclib-0.7/test/testcda.py
Property Changed:
----------------
branches/cclib-0.7/
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From: <bao...@us...> - 2007-02-27 08:15:46
|
Revision: 548
http://svn.sourceforge.net/cclib/?rev=548&view=rev
Author: baoilleach
Date: 2007-02-27 00:15:42 -0800 (Tue, 27 Feb 2007)
Log Message:
-----------
Blocked revisions 538-539,543 via svnmerge
........
r538 | langner | 2007-02-22 11:53:48 +0000 (Thu, 22 Feb 2007) | 1 line
Uploading CCD, CCSD, and CCSD(T) test files for GAMESS-US.
........
r539 | langner | 2007-02-22 12:02:13 +0000 (Thu, 22 Feb 2007) | 1 line
Added code for parsing CCD, CCSD, and CCSD(T) runs in GAMESS-UK.
........
r543 | langner | 2007-02-23 17:24:11 +0000 (Fri, 23 Feb 2007) | 1 line
Added CCD, CCSD, and CCSD(T) test files for Gaussian. Added ccenergies support in Gaussian parser. Added parsing of MP2 result for Coupled Cluster runs in GAMMES-US (and fixed ccenergies).
........
Property Changed:
----------------
branches/cclib-0.7/
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...> - 2007-02-26 08:12:49
|
Revision: 547
http://svn.sourceforge.net/cclib/?rev=547&view=rev
Author: baoilleach
Date: 2007-02-26 00:12:46 -0800 (Mon, 26 Feb 2007)
Log Message:
-----------
Initialized merge tracking via "svnmerge" with revisions "1-479" from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
Property Changed:
----------------
branches/cclib-0.7/
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...> - 2007-02-25 21:05:40
|
Revision: 546
http://svn.sourceforge.net/cclib/?rev=546&view=rev
Author: baoilleach
Date: 2007-02-25 13:05:35 -0800 (Sun, 25 Feb 2007)
Log Message:
-----------
Bumped up versions to cclib-0.7b. Added some text to CHANGELOG, but needs some more work.
Modified Paths:
--------------
trunk/CHANGELOG
trunk/INSTALL
trunk/setup.py
trunk/src/cclib/__init__.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...> - 2007-02-24 13:44:05
|
Revision: 545
http://svn.sourceforge.net/cclib/?rev=545&view=rev
Author: baoilleach
Date: 2007-02-24 05:44:03 -0800 (Sat, 24 Feb 2007)
Log Message:
-----------
A few fixes for GAMESS:
(1) Was failing to parse a DFT calculation
(2) frequencies: When leaving out the 5/6 rotations and translations, I found that they aren't always the first 5/6
(3) frequencies: Can now handle imaginary frequencies (returned as a negative value)
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2007-02-24 12:29:51
|
Revision: 544
http://svn.sourceforge.net/cclib/?rev=544&view=rev
Author: baoilleach
Date: 2007-02-24 04:29:48 -0800 (Sat, 24 Feb 2007)
Log Message:
-----------
More data files:
(1) Bug: GAMESS fails when parsing an imaginary frequency (worth checking using planar ammonia with other codes)
(2) PC-GAMESS can do TDDFT!
(3) PC-GAMESS can do MP2/3/4
Added Paths:
-----------
trunk/data/GAMESS/basicGAMESS-US/nh3_ts_ir.inp
trunk/data/GAMESS/basicGAMESS-US/nh3_ts_ir.out
trunk/data/GAMESS/basicPCGAMESS/dvb_td.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_td.out
trunk/data/GAMESS/basicPCGAMESS/water_mp2.inp
trunk/data/GAMESS/basicPCGAMESS/water_mp2.out
trunk/data/GAMESS/basicPCGAMESS/water_mp3.inp
trunk/data/GAMESS/basicPCGAMESS/water_mp3.out
trunk/data/GAMESS/basicPCGAMESS/water_mp4.inp
trunk/data/GAMESS/basicPCGAMESS/water_mp4.out
trunk/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.inp
trunk/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.out
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <la...@us...> - 2007-02-23 17:24:22
|
Revision: 543
http://svn.sourceforge.net/cclib/?rev=543&view=rev
Author: langner
Date: 2007-02-23 09:24:11 -0800 (Fri, 23 Feb 2007)
Log Message:
-----------
Added CCD, CCSD, and CCSD(T) test files for Gaussian. Added ccenergies support in Gaussian parser. Added parsing of MP2 result for Coupled Cluster runs in GAMMES-US (and fixed ccenergies).
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
Added Paths:
-----------
trunk/data/Gaussian/basicGaussian03/water_ccd.com
trunk/data/Gaussian/basicGaussian03/water_ccd.log
trunk/data/Gaussian/basicGaussian03/water_ccsd(t).com
trunk/data/Gaussian/basicGaussian03/water_ccsd(t).log
trunk/data/Gaussian/basicGaussian03/water_ccsd.com
trunk/data/Gaussian/basicGaussian03/water_ccsd.log
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From: <bao...@us...> - 2007-02-22 21:22:08
|
Revision: 542
http://svn.sourceforge.net/cclib/?rev=542&view=rev
Author: baoilleach
Date: 2007-02-22 13:22:02 -0800 (Thu, 22 Feb 2007)
Log Message:
-----------
GAMESS-UK data files for coreelectrons
Added Paths:
-----------
trunk/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.in
trunk/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.out
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...> - 2007-02-22 20:04:48
|
Revision: 541
http://svn.sourceforge.net/cclib/?rev=541&view=rev
Author: atenderholt
Date: 2007-02-22 12:04:46 -0800 (Thu, 22 Feb 2007)
Log Message:
-----------
ADF data files: Added MoOCl4 (DZP basis set, frozen core on Mo)
Added Paths:
-----------
trunk/data/ADF/basicADF2004.01/MoOCl4-sp.adfin
trunk/data/ADF/basicADF2004.01/MoOCl4-sp.adfout
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...> - 2007-02-22 14:11:40
|
Revision: 540
http://svn.sourceforge.net/cclib/?rev=540&view=rev
Author: baoilleach
Date: 2007-02-22 06:11:34 -0800 (Thu, 22 Feb 2007)
Log Message:
-----------
(1) Added tests for coreelectrons
(2) Modified logfileparser to set some arrays to 'i' not 'd'
(3) Modified assertArrayEquals to produce better error messages
(4) Fixed minor typo in testMP
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
trunk/test/bettertest.py
trunk/test/testMP.py
trunk/test/testall.py
Added Paths:
-----------
trunk/test/testCore.py
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From: <la...@us...> - 2007-02-22 12:02:15
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Revision: 539
http://svn.sourceforge.net/cclib/?rev=539&view=rev
Author: langner
Date: 2007-02-22 04:02:13 -0800 (Thu, 22 Feb 2007)
Log Message:
-----------
Added code for parsing CCD, CCSD, and CCSD(T) runs in GAMESS-UK.
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-22 11:53:54
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Revision: 538
http://svn.sourceforge.net/cclib/?rev=538&view=rev
Author: langner
Date: 2007-02-22 03:53:48 -0800 (Thu, 22 Feb 2007)
Log Message:
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Uploading CCD, CCSD, and CCSD(T) test files for GAMESS-US.
Added Paths:
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trunk/data/GAMESS/basicGAMESS-US/water_ccd.inp
trunk/data/GAMESS/basicGAMESS-US/water_ccd.out
trunk/data/GAMESS/basicGAMESS-US/water_ccsd(t).inp
trunk/data/GAMESS/basicGAMESS-US/water_ccsd(t).out
trunk/data/GAMESS/basicGAMESS-US/water_ccsd.inp
trunk/data/GAMESS/basicGAMESS-US/water_ccsd.out
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From: <la...@us...> - 2007-02-22 10:56:45
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Revision: 537
http://svn.sourceforge.net/cclib/?rev=537&view=rev
Author: langner
Date: 2007-02-22 02:56:43 -0800 (Thu, 22 Feb 2007)
Log Message:
-----------
Minor typos in docstrings.
Modified Paths:
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trunk/test/testSPun.py
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From: <bao...@us...> - 2007-02-21 20:42:16
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Revision: 536
http://svn.sourceforge.net/cclib/?rev=536&view=rev
Author: baoilleach
Date: 2007-02-21 12:42:14 -0800 (Wed, 21 Feb 2007)
Log Message:
-----------
Using unittest with testcda. Also added a framework for automatically running all 'methods' tests, called methods.py.
Modified Paths:
--------------
trunk/test/testcda.py
Added Paths:
-----------
trunk/test/methods.py
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From: <bao...@us...> - 2007-02-21 20:08:47
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Revision: 535
http://svn.sourceforge.net/cclib/?rev=535&view=rev
Author: baoilleach
Date: 2007-02-21 12:08:45 -0800 (Wed, 21 Feb 2007)
Log Message:
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testSPun.py: Changed the test for Jag6.5 moenergies to fit the log file, which doesn't contain the full no. of moenergies.
Modified Paths:
--------------
trunk/test/testSPun.py
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From: <bao...@us...> - 2007-02-21 19:49:43
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Revision: 534
http://svn.sourceforge.net/cclib/?rev=534&view=rev
Author: baoilleach
Date: 2007-02-21 11:48:48 -0800 (Wed, 21 Feb 2007)
Log Message:
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Revert: debug statements in jaguarparser.py included in r532 by accident
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
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From: <la...@us...> - 2007-02-21 12:34:12
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Revision: 533
http://svn.sourceforge.net/cclib/?rev=533&view=rev
Author: langner
Date: 2007-02-21 04:34:10 -0800 (Wed, 21 Feb 2007)
Log Message:
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Molpro branch: mpenergies is now parsed; fixed MP4 test files.
Modified Paths:
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branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.out
branches/molpro/src/cclib/parser/molproparser.py
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From: <la...@us...> - 2007-02-21 12:11:32
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Revision: 532
http://svn.sourceforge.net/cclib/?rev=532&view=rev
Author: langner
Date: 2007-02-21 04:11:30 -0800 (Wed, 21 Feb 2007)
Log Message:
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Overriding last failed Jaguar 6.5 test: for moenergies (again, because the test files are incomplete; here, ipvirt=-1 is missing from te input file.
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
trunk/test/testSPun.py
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From: <la...@us...> - 2007-02-21 11:34:11
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Revision: 531
http://svn.sourceforge.net/cclib/?rev=531&view=rev
Author: langner
Date: 2007-02-21 03:34:06 -0800 (Wed, 21 Feb 2007)
Log Message:
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One more method overriden for jaguar 6.0 parser: for mosyms in SPun test (also not in out file).
Modified Paths:
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trunk/test/testSPun.py
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From: <la...@us...> - 2007-02-21 11:08:57
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Revision: 530
http://svn.sourceforge.net/cclib/?rev=530&view=rev
Author: langner
Date: 2007-02-21 03:08:55 -0800 (Wed, 21 Feb 2007)
Log Message:
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Overriding test methods for aooverlaps, mocoeffs, and mosyms for Jaguar 4.2 and 6.5, since the test files do not contain them.
Modified Paths:
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trunk/test/testSPun.py
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From: <bao...@us...> - 2007-02-21 09:23:42
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Revision: 529
http://svn.sourceforge.net/cclib/?rev=529&view=rev
Author: baoilleach
Date: 2007-02-21 01:23:13 -0800 (Wed, 21 Feb 2007)
Log Message:
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Small fix: pyopenbabel not longer a dependency of cclib2openbabel.py.
Modified Paths:
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trunk/src/cclib/bridge/__init__.py
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From: <bao...@us...> - 2007-02-21 08:06:01
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Revision: 528
http://svn.sourceforge.net/cclib/?rev=528&view=rev
Author: baoilleach
Date: 2007-02-21 00:05:58 -0800 (Wed, 21 Feb 2007)
Log Message:
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2 more tests pass! Fixed problem with length of geotargets in Jaguar.
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
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From: <ate...@us...> - 2007-02-19 17:20:34
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Revision: 527
http://svn.sourceforge.net/cclib/?rev=527&view=rev
Author: atenderholt
Date: 2007-02-19 09:20:31 -0800 (Mon, 19 Feb 2007)
Log Message:
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Added some assertion statements to testcda to check if its results agree with Frenking's cda
Modified Paths:
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trunk/test/testcda.py
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