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From: <la...@us...> - 2007-11-19 18:07:20
|
Revision: 801
http://cclib.svn.sourceforge.net/cclib/?rev=801&view=rev
Author: langner
Date: 2007-11-19 10:07:12 -0800 (Mon, 19 Nov 2007)
Log Message:
-----------
Removed all read/write function and methods from cclibData - refer to "[cclib-devel] Further JSON support" thread for rationale.
Modified Paths:
--------------
trunk/INSTALL
trunk/src/cclib/data.py
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From: <la...@us...> - 2007-11-19 13:24:25
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Revision: 800
http://cclib.svn.sourceforge.net/cclib/?rev=800&view=rev
Author: langner
Date: 2007-11-19 05:24:20 -0800 (Mon, 19 Nov 2007)
Log Message:
-----------
Added support for python-cjson and python-json alongside simpjejson as alternatives, with any of these modules loaded dynamically upon read/write (see load_json in data.py). Added short comment about JSON to INSTALL.
Modified Paths:
--------------
trunk/INSTALL
trunk/src/cclib/data.py
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From: <bao...@us...> - 2007-11-18 20:03:39
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Revision: 799
http://cclib.svn.sourceforge.net/cclib/?rev=799&view=rev
Author: baoilleach
Date: 2007-11-18 11:55:03 -0800 (Sun, 18 Nov 2007)
Log Message:
-----------
tests: More testing of the triplet excitations...(note to self: still need to sort out that CI stuff...)
Modified Paths:
--------------
trunk/test/testTD.py
trunk/test/testdata
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From: <bao...@us...> - 2007-11-16 17:24:18
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Revision: 798
http://cclib.svn.sourceforge.net/cclib/?rev=798&view=rev
Author: baoilleach
Date: 2007-11-16 09:24:14 -0800 (Fri, 16 Nov 2007)
Log Message:
-----------
Forgot to commit these two datafiles...
Added Paths:
-----------
trunk/data/GAMESS/basicPCGAMESS/dvb_td_trplet.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_td_trplet.out
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From: <bao...@us...> - 2007-11-16 17:22:22
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Revision: 797
http://cclib.svn.sourceforge.net/cclib/?rev=797&view=rev
Author: baoilleach
Date: 2007-11-16 09:22:15 -0800 (Fri, 16 Nov 2007)
Log Message:
-----------
More TD-DFT related commits including some datafiles for GAMESS for triplet excitations.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/test/testTD.py
trunk/test/testdata
Added Paths:
-----------
trunk/data/GAMESS/basicGAMESS-US/dvb_td_trplet.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_td_trplet.out
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From: <bao...@us...> - 2007-11-14 13:57:12
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Revision: 796
http://cclib.svn.sourceforge.net/cclib/?rev=796&view=rev
Author: baoilleach
Date: 2007-11-14 05:57:02 -0800 (Wed, 14 Nov 2007)
Log Message:
-----------
TD-DFT tightening up: tests for values for etoscs, etenergies and etsecs. Need to discuss this on list as it affects CI also...
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/test/testTD.py
trunk/test/testall.py
trunk/test/testdata
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From: <bao...@us...> - 2007-11-08 09:34:14
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Revision: 795
http://cclib.svn.sourceforge.net/cclib/?rev=795&view=rev
Author: baoilleach
Date: 2007-11-08 01:34:09 -0800 (Thu, 08 Nov 2007)
Log Message:
-----------
GAMESS US: Added a TD-DFT calculation, and the code the parse it. PC-GAMESS is increasingly becoming a fork.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
Added Paths:
-----------
trunk/data/GAMESS/basicGAMESS-US/dvb_td.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_td.out
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From: <bao...@us...> - 2007-11-07 16:24:02
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Revision: 794
http://cclib.svn.sourceforge.net/cclib/?rev=794&view=rev
Author: baoilleach
Date: 2007-11-07 08:23:58 -0800 (Wed, 07 Nov 2007)
Log Message:
-----------
GAMESS: Extraction of etoscs enabled for basicPCGAMESS/dvb_td.out (I added a regression test). I still have one test file (supplied by a user) to sort out...
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/test/regression.py
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From: <la...@us...> - 2007-11-06 20:10:00
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Revision: 793
http://cclib.svn.sourceforge.net/cclib/?rev=793&view=rev
Author: langner
Date: 2007-11-06 12:09:58 -0800 (Tue, 06 Nov 2007)
Log Message:
-----------
Added cclib.egg-info to svn:ignore property list.
Property Changed:
----------------
trunk/
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From: <la...@us...> - 2007-11-06 20:08:49
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Revision: 792
http://cclib.svn.sourceforge.net/cclib/?rev=792&view=rev
Author: langner
Date: 2007-11-06 12:08:43 -0800 (Tue, 06 Nov 2007)
Log Message:
-----------
Spruced up (I hope) readjson/writejson functions and added analogous readpickle/writepickle functions.
Modified Paths:
--------------
trunk/src/cclib/data.py
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From: <bao...@us...> - 2007-11-06 10:13:01
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Revision: 791
http://cclib.svn.sourceforge.net/cclib/?rev=791&view=rev
Author: baoilleach
Date: 2007-11-06 02:12:51 -0800 (Tue, 06 Nov 2007)
Log Message:
-----------
Merged revisions 783 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
........
r783 | baoilleach | 2007-10-31 13:12:43 +0000 (Wed, 31 Oct 2007) | 1 line
Fixed bug parsing C_bigmult.log. Added regression test.
........
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
Property Changed:
----------------
trunk/
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From: <la...@us...> - 2007-11-06 09:14:34
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Revision: 790
http://cclib.svn.sourceforge.net/cclib/?rev=790&view=rev
Author: langner
Date: 2007-11-06 01:14:32 -0800 (Tue, 06 Nov 2007)
Log Message:
-----------
ORCA: pass all symmetry tests since the program knows none; modify basisdict and b3lypenerhy where appropriate since the tests were run in 3-21G instead of STO-3G.
Modified Paths:
--------------
trunk/test/testGeoOpt.py
trunk/test/testSP.py
trunk/test/testSPun.py
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From: <la...@us...> - 2007-11-05 22:32:53
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Revision: 789
http://cclib.svn.sourceforge.net/cclib/?rev=789&view=rev
Author: langner
Date: 2007-11-05 14:32:50 -0800 (Mon, 05 Nov 2007)
Log Message:
-----------
ORCA: quick hacks to parser for atombasis, scfenergies, scftargets and scfvalues - not necessarily reliable or pretty, but enough for testSP; modified basisdict and b3lyp_energy for OrcaSPTest since the test was done for 3-21G (should be rerun in STO-3G for consistency); updated setup.py so basicORCA data files are installed along with cclib.
Modified Paths:
--------------
trunk/setup.py
trunk/src/cclib/parser/orcaparser.py
trunk/test/testSP.py
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From: <la...@us...> - 2007-11-05 21:34:54
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Revision: 788
http://cclib.svn.sourceforge.net/cclib/?rev=788&view=rev
Author: langner
Date: 2007-11-05 13:34:53 -0800 (Mon, 05 Nov 2007)
Log Message:
-----------
Tiny fix: need to read both dvb_ir.out and dvb_ir.log in order to parse Molpro vibration output; testvib now has no errors.
Modified Paths:
--------------
trunk/test/testdata
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From: <la...@us...> - 2007-11-05 21:13:32
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Revision: 787
http://cclib.svn.sourceforge.net/cclib/?rev=787&view=rev
Author: langner
Date: 2007-11-05 13:13:30 -0800 (Mon, 05 Nov 2007)
Log Message:
-----------
New version of ADF test files dvb_sp_b, with output needed for scfvalues to be parsed (appropriate test now OK).
Modified Paths:
--------------
trunk/data/ADF/basicADF2007.01/dvb_sp_b.adfin
trunk/data/ADF/basicADF2007.01/dvb_sp_b.adfout
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From: <la...@us...> - 2007-11-05 19:04:29
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Revision: 786
http://cclib.svn.sourceforge.net/cclib/?rev=786&view=rev
Author: langner
Date: 2007-11-05 11:04:21 -0800 (Mon, 05 Nov 2007)
Log Message:
-----------
Force ADF parser to parse scfenergies for SP calculations from Total Bonding decomposition output (I don't think ADF prints it before that... if it does, tell me where...); pass test for atombasis since th ADF parser does not parse this yet.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/test/testGeoOpt.py
trunk/test/testSP.py
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From: <la...@us...> - 2007-11-05 14:43:22
|
Revision: 785
http://cclib.svn.sourceforge.net/cclib/?rev=785&view=rev
Author: langner
Date: 2007-11-05 06:42:58 -0800 (Mon, 05 Nov 2007)
Log Message:
-----------
Updated Jaguar test files to 7.0; rewrote fragments in parser concerning vibirs/vibdisps and moenergies/mosyms in order to parse output from all Jaguar versions correctly (regressions for 4.2, 6.0 and 6.5 now all parse OK).
Modified Paths:
--------------
trunk/data/Jaguar/basicJaguar7.0/dvb_gopt.in
trunk/data/Jaguar/basicJaguar7.0/dvb_gopt.out
trunk/data/Jaguar/basicJaguar7.0/dvb_gopt_b.in
trunk/data/Jaguar/basicJaguar7.0/dvb_gopt_b.out
trunk/data/Jaguar/basicJaguar7.0/dvb_ir.in
trunk/data/Jaguar/basicJaguar7.0/dvb_ir.out
trunk/data/Jaguar/basicJaguar7.0/dvb_sp.in
trunk/data/Jaguar/basicJaguar7.0/dvb_sp.out
trunk/data/Jaguar/basicJaguar7.0/dvb_sp_b.in
trunk/data/Jaguar/basicJaguar7.0/dvb_sp_b.out
trunk/data/Jaguar/basicJaguar7.0/dvb_un_sp.in
trunk/data/Jaguar/basicJaguar7.0/dvb_un_sp.out
trunk/data/Jaguar/basicJaguar7.0/water_cis.out
trunk/data/Jaguar/basicJaguar7.0/water_lmp2.out
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/jaguarparser.py
trunk/test/regression.py
trunk/test/testall.py
trunk/test/testdata
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar7.0/
Removed Paths:
-------------
trunk/data/Jaguar/basicJaguar6.5/
Property Changed:
----------------
trunk/data/Jaguar/
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From: <la...@us...> - 2007-11-01 09:52:56
|
Revision: 784
http://cclib.svn.sourceforge.net/cclib/?rev=784&view=rev
Author: langner
Date: 2007-11-01 02:52:52 -0700 (Thu, 01 Nov 2007)
Log Message:
-----------
Added **kwawrgs to __init__ arguments list of all parsers to allow for more flexible subclassing.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
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From: <bao...@us...> - 2007-10-31 13:12:46
|
Revision: 783
http://cclib.svn.sourceforge.net/cclib/?rev=783&view=rev
Author: baoilleach
Date: 2007-10-31 06:12:43 -0700 (Wed, 31 Oct 2007)
Log Message:
-----------
Fixed bug parsing C_bigmult.log. Added regression test.
Modified Paths:
--------------
branches/cclib-0.8/data/regressionfiles.txt
branches/cclib-0.8/src/cclib/parser/gaussianparser.py
branches/cclib-0.8/test/regression.py
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From: <la...@us...> - 2007-10-30 16:28:54
|
Revision: 782
http://cclib.svn.sourceforge.net/cclib/?rev=782&view=rev
Author: langner
Date: 2007-10-30 09:28:46 -0700 (Tue, 30 Oct 2007)
Log Message:
-----------
Bumped basicADF2006.01 tests up to basicADF2007.01, leaving one 2006.01 test (gopt) as a regression. Test results did not change.
Modified Paths:
--------------
trunk/data/ADF/basicADF2007.01/MoOCl4-sp.adfin
trunk/data/ADF/basicADF2007.01/MoOCl4-sp.adfout
trunk/data/ADF/basicADF2007.01/NH3.adfin
trunk/data/ADF/basicADF2007.01/NH3.adfout
trunk/data/ADF/basicADF2007.01/dvb_gopt.adfout
trunk/data/ADF/basicADF2007.01/dvb_gopt_b.adfout
trunk/data/ADF/basicADF2007.01/dvb_ir.adfout
trunk/data/ADF/basicADF2007.01/dvb_sp.adfout
trunk/data/ADF/basicADF2007.01/dvb_sp_b.adfin
trunk/data/ADF/basicADF2007.01/dvb_sp_b.adfout
trunk/data/ADF/basicADF2007.01/dvb_sp_c.adfin
trunk/data/ADF/basicADF2007.01/dvb_sp_c.adfout
trunk/data/ADF/basicADF2007.01/dvb_sp_d.adfout
trunk/data/ADF/basicADF2007.01/dvb_un_sp.adfout
trunk/data/ADF/basicADF2007.01/dvb_un_sp_c.adfout
trunk/data/ADF/basicADF2007.01/mo_sp.adfin
trunk/data/ADF/basicADF2007.01/mo_sp.adfout
trunk/data/regressionfiles.txt
trunk/test/testall.py
trunk/test/testdata
Added Paths:
-----------
trunk/data/ADF/basicADF2007.01/
Removed Paths:
-------------
trunk/data/ADF/basicADF2006.01/
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From: <la...@us...> - 2007-10-29 12:58:45
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Revision: 781
http://cclib.svn.sourceforge.net/cclib/?rev=781&view=rev
Author: langner
Date: 2007-10-29 05:58:34 -0700 (Mon, 29 Oct 2007)
Log Message:
-----------
Updating the ADF unittest files to ADF2006.01 - all tests finish the same (still 5 fails). An update to ASF2007.01 is also on the way.
Modified Paths:
--------------
trunk/data/ADF/basicADF2006.01/MoOCl4-sp.adfin
trunk/data/ADF/basicADF2006.01/MoOCl4-sp.adfout
trunk/data/ADF/basicADF2006.01/NH3.adfin
trunk/data/ADF/basicADF2006.01/NH3.adfout
trunk/data/ADF/basicADF2006.01/dvb_gopt.adfout
trunk/data/ADF/basicADF2006.01/dvb_gopt_b.adfout
trunk/data/ADF/basicADF2006.01/dvb_ir.adfout
trunk/data/ADF/basicADF2006.01/dvb_sp.adfout
trunk/data/ADF/basicADF2006.01/dvb_sp_b.adfin
trunk/data/ADF/basicADF2006.01/dvb_sp_b.adfout
trunk/data/ADF/basicADF2006.01/dvb_sp_c.adfin
trunk/data/ADF/basicADF2006.01/dvb_sp_c.adfout
trunk/data/ADF/basicADF2006.01/dvb_sp_d.adfout
trunk/data/ADF/basicADF2006.01/dvb_un_sp.adfout
trunk/data/ADF/basicADF2006.01/dvb_un_sp_c.adfout
trunk/data/ADF/basicADF2006.01/mo_sp.adfin
trunk/data/ADF/basicADF2006.01/mo_sp.adfout
trunk/data/regressionfiles.txt
trunk/test/regression.py
trunk/test/testdata
Added Paths:
-----------
trunk/data/ADF/basicADF2006.01/
Removed Paths:
-------------
trunk/data/ADF/basicADF2004.01/
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From: <la...@us...> - 2007-10-29 12:10:52
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Revision: 780
http://cclib.svn.sourceforge.net/cclib/?rev=780&view=rev
Author: langner
Date: 2007-10-29 05:10:50 -0700 (Mon, 29 Oct 2007)
Log Message:
-----------
Removed Jaguar4.2 from visual tests and added Molpro.
Modified Paths:
--------------
trunk/test/testall.py
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From: <la...@us...> - 2007-10-29 10:51:53
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Revision: 779
http://cclib.svn.sourceforge.net/cclib/?rev=779&view=rev
Author: langner
Date: 2007-10-29 03:51:48 -0700 (Mon, 29 Oct 2007)
Log Message:
-----------
Removed basicJaguar4.2 and basicJaguar6.0 from the trunk and added them as regressions in Jaguar/Jaguar4.2 and Jaguar/Jaguar6.0, respectively. Updated all test scripts and regressionfiles.txt. Note: these new regressions are parsed but currently not tests - this remains to be added. Also: regression tests cannot read from multiple files.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
trunk/test/testCI.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testdata
trunk/test/testvib.py
Removed Paths:
-------------
trunk/data/Jaguar/basicJaguar4.2/
trunk/data/Jaguar/basicJaguar6.0/
Property Changed:
----------------
trunk/data/Jaguar/
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From: <bao...@us...> - 2007-10-29 09:51:07
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Revision: 778
http://cclib.svn.sourceforge.net/cclib/?rev=778&view=rev
Author: baoilleach
Date: 2007-10-29 02:51:02 -0700 (Mon, 29 Oct 2007)
Log Message:
-----------
Tagging cclib 0.8.
Added Paths:
-----------
tags/cclib-0.8/
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From: <bao...@us...> - 2007-10-29 09:37:43
|
Revision: 777
http://cclib.svn.sourceforge.net/cclib/?rev=777&view=rev
Author: baoilleach
Date: 2007-10-29 02:37:21 -0700 (Mon, 29 Oct 2007)
Log Message:
-----------
Merged revisions 776 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
........
r776 | baoilleach | 2007-10-29 09:33:09 +0000 (Mon, 29 Oct 2007) | 1 line
Bumped up version to 0.8
........
Modified Paths:
--------------
branches/cclib-0.8/ANNOUNCE
branches/cclib-0.8/setup.py
branches/cclib-0.8/src/cclib/__init__.py
Property Changed:
----------------
branches/cclib-0.8/
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