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From: <bao...@us...> - 2007-10-23 06:59:23
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Revision: 772
http://cclib.svn.sourceforge.net/cclib/?rev=772&view=rev
Author: baoilleach
Date: 2007-10-22 23:59:17 -0700 (Mon, 22 Oct 2007)
Log Message:
-----------
Merged revisions 671-727,730-768,770-771 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/orca
........
r671 | atenderholt | 2007-07-09 23:24:16 +0100 (Mon, 09 Jul 2007) | 2 lines
Begin work on a new parser/branch for ORCA by adding single point and optimization files
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r672 | atenderholt | 2007-07-10 00:33:36 +0100 (Tue, 10 Jul 2007) | 2 lines
LogfileParser sets some attributes (nmos and coreelectrons) without first checking if other attributes (nbasis and natom) exist first
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r673 | atenderholt | 2007-07-10 01:40:33 +0100 (Tue, 10 Jul 2007) | 2 lines
Orca parser: Parse geometry information; also update ccopen and __init__.py
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r674 | atenderholt | 2007-07-10 04:01:44 +0100 (Tue, 10 Jul 2007) | 2 lines
ORCA parser: handle orbital energies, and coords if not an optimization
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r676 | atenderholt | 2007-07-10 20:24:27 +0100 (Tue, 10 Jul 2007) | 9 lines
Orca parser: support the overlap matrix, which is only printed if the following is included:
%output
Print[ P_Overlap ] 1
end
unsure of what the differences between the overlap and the one-electron integral matrices are
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r677 | atenderholt | 2007-07-10 22:30:27 +0100 (Tue, 10 Jul 2007) | 2 lines
ORCA Parser: minor bug fix when handling orbital energies of restricted calcs
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r678 | atenderholt | 2007-07-10 22:59:21 +0100 (Tue, 10 Jul 2007) | 2 lines
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.
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r679 | atenderholt | 2007-07-10 23:07:32 +0100 (Tue, 10 Jul 2007) | 2 lines
Orca test files: Realized the restricted single point calc was actually unrestricted without mocoeffs/overlaps, so it was redone. Also adding unrestricted single point.
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r680 | atenderholt | 2007-07-11 00:25:25 +0100 (Wed, 11 Jul 2007) | 2 lines
Orca parser: minor code change to work with beta spins of mocoeffs
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r681 | atenderholt | 2007-07-11 01:35:08 +0100 (Wed, 11 Jul 2007) | 2 lines
ORCA parser: Added charge and multiplicity attributes; also parser geotargets and geovalues
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r688 | atenderholt | 2007-07-11 19:53:45 +0100 (Wed, 11 Jul 2007) | 2 lines
ORCA test files: added files for ir frequency calcs
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r689 | atenderholt | 2007-07-11 19:54:11 +0100 (Wed, 11 Jul 2007) | 2 lines
ORCA parser: Added code for handling ir frequencies and intensities; units of intensities might be incorrect for the cclib standard
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r693 | atenderholt | 2007-07-12 19:51:42 +0100 (Thu, 12 Jul 2007) | 2 lines
Orca parser: two bug fixes related to duplicated aonames and mocoeffs > 9.99999
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r694 | atenderholt | 2007-07-13 05:33:09 +0100 (Fri, 13 Jul 2007) | 2 lines
ORCA data files: added raman calculations
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r695 | atenderholt | 2007-07-13 05:33:33 +0100 (Fri, 13 Jul 2007) | 2 lines
ORCA parser: added support for raman calculations
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r707 | atenderholt | 2007-08-03 22:09:47 +0100 (Fri, 03 Aug 2007) | 2 lines
ORCA data files: added MP2 calc for water and a TDDFT calc for dvb
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r723 | baoilleach | 2007-08-13 08:00:07 +0100 (Mon, 13 Aug 2007) | 1 line
Fixed small typo bug in testall.py.
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r724 | baoilleach | 2007-08-13 08:00:34 +0100 (Mon, 13 Aug 2007) | 1 line
Enabling main ORCA tests.
........
Modified Paths:
--------------
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
trunk/test/testGeoOpt.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testall.py
trunk/test/testdata
trunk/test/testvib.py
Added Paths:
-----------
trunk/data/ORCA/
trunk/data/ORCA/basicORCA2.6/
trunk/data/ORCA/basicORCA2.6/dvb_gopt.inp
trunk/data/ORCA/basicORCA2.6/dvb_gopt.out
trunk/data/ORCA/basicORCA2.6/dvb_ir.inp
trunk/data/ORCA/basicORCA2.6/dvb_ir.out
trunk/data/ORCA/basicORCA2.6/dvb_raman.inp
trunk/data/ORCA/basicORCA2.6/dvb_raman.out
trunk/data/ORCA/basicORCA2.6/dvb_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_sp.out
trunk/data/ORCA/basicORCA2.6/dvb_td.inp
trunk/data/ORCA/basicORCA2.6/dvb_td.out
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.out
trunk/data/ORCA/basicORCA2.6/water_mp2.inp
trunk/data/ORCA/basicORCA2.6/water_mp2.out
trunk/src/cclib/parser/orcaparser.py
Removed Paths:
-------------
trunk/data/ORCA/basicORCA2.6/
trunk/data/ORCA/basicORCA2.6/dvb_gopt.inp
trunk/data/ORCA/basicORCA2.6/dvb_gopt.out
trunk/data/ORCA/basicORCA2.6/dvb_ir.inp
trunk/data/ORCA/basicORCA2.6/dvb_ir.out
trunk/data/ORCA/basicORCA2.6/dvb_raman.inp
trunk/data/ORCA/basicORCA2.6/dvb_raman.out
trunk/data/ORCA/basicORCA2.6/dvb_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_sp.out
trunk/data/ORCA/basicORCA2.6/dvb_td.inp
trunk/data/ORCA/basicORCA2.6/dvb_td.out
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.out
trunk/data/ORCA/basicORCA2.6/water_mp2.inp
trunk/data/ORCA/basicORCA2.6/water_mp2.out
Property Changed:
----------------
trunk/
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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: <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:
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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...> - 2007-10-30 16:28:54
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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...> - 2007-11-05 14:43:22
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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...> - 2007-11-05 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 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: <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: <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: <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...> - 2007-11-14 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...> - 2007-11-16 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: <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: <la...@us...> - 2007-11-19 18:07:20
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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: <ate...@us...> - 2008-05-14 00:37:45
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Revision: 812
http://cclib.svn.sourceforge.net/cclib/?rev=812&view=rev
Author: atenderholt
Date: 2008-05-13 17:37:41 -0700 (Tue, 13 May 2008)
Log Message:
-----------
ADF parser: fixed a bug that didn't correctly determine symmetry labels for an unrestricted, d3h calculation (regression file WH6-opt.adfout)
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/adfparser.py
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From: <bao...@us...> - 2008-06-15 12:02:20
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Revision: 815
http://cclib.svn.sourceforge.net/cclib/?rev=815&view=rev
Author: baoilleach
Date: 2008-06-15 05:02:08 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
etsec, CI and Jaguar: Updated Jaguar parser to extract the correct etsecs (follow on from etsec work around Nov 11 2007). Updated testCI to handle the new values.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testCI.py
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From: <bao...@us...> - 2008-06-15 12:53:54
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Revision: 817
http://cclib.svn.sourceforge.net/cclib/?rev=817&view=rev
Author: baoilleach
Date: 2008-06-15 05:53:52 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Getting ready for release branch of cclib 0.9
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/CHANGELOG
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2006-04-03 15:01:56
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Revision: 47 Author: baoilleach Date: 2006-04-03 08:01:48 -0700 (Mon, 03 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=47&view=rev Log Message: ----------- Adding some documentation for developers/users regarding SCF- and geo-targets. Added Paths: ----------- trunk/docs/ trunk/docs/targets.txt Added: trunk/docs/targets.txt =================================================================== --- trunk/docs/targets.txt (rev 0) +++ trunk/docs/targets.txt 2006-04-03 15:01:48 UTC (rev 47) @@ -0,0 +1,19 @@ +targets.txt: information on the scftargets and geotargets attributes of different parsers. + + + +scftargets + Gaussian GAMESS ADF +delta density X (this may be the same as rms density) +rms density X +max density X +delta energy X + + + +geotargets + Gaussian GAMESS ADF +max gradient X X (Gaussian uses the terms max force and rms force) +rms gradient X X +max displacement X +rms displacement X 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...> - 2006-04-07 13:21:14
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Revision: 58 Author: baoilleach Date: 2006-04-07 06:20:58 -0700 (Fri, 07 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=58&view=rev Log Message: ----------- Adding standard files...although not with much content. These are added to increase our cheesecake index value (pycheesecake.org). Added Paths: ----------- trunk/ANNOUNCE trunk/CHANGELOG trunk/INSTALL trunk/LICENSE trunk/MANIFEST trunk/README trunk/THANKS Added: trunk/ANNOUNCE =================================================================== Added: trunk/CHANGELOG =================================================================== Added: trunk/INSTALL =================================================================== --- trunk/INSTALL (rev 0) +++ trunk/INSTALL 2006-04-07 13:20:58 UTC (rev 58) @@ -0,0 +1,11 @@ +How to install cclib + +Requirements: + +cclib requires the Numeric extension for python. (Other variants, e.g. scipy, numarray, numpy, should also work but you will have to do some manual replacement of the appropriate references to Numeric) + +Installation: + +Type (as root): + python setup.py install + Added: trunk/LICENSE =================================================================== --- trunk/LICENSE (rev 0) +++ trunk/LICENSE 2006-04-07 13:20:58 UTC (rev 58) @@ -0,0 +1,280 @@ + GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1989, 1991 Free Software Foundation, Inc. + 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. By contrast, the GNU General Public +License is intended to guarantee your freedom to share and change free +software--to make sure the software is free for all its users. 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For software which is copyrighted by the Free +Software Foundation, write to the Free Software Foundation; we sometimes +make exceptions for this. Our decision will be guided by the two goals +of preserving the free status of all derivatives of our free software and +of promoting the sharing and reuse of software generally. + + NO WARRANTY + + 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY +FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN +OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES +PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED +OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF +MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS +TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE +PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, +REPAIR OR CORRECTION. + + 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING +WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR +REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, +INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING +OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED +TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY +YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER +PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE +POSSIBILITY OF SUCH DAMAGES. + + END OF TERMS AND CONDITIONS Added: trunk/MANIFEST =================================================================== --- trunk/MANIFEST (rev 0) +++ trunk/MANIFEST 2006-04-07 13:20:58 UTC (rev 58) @@ -0,0 +1,15 @@ +THANKS +README +INSTALL +ANNOUNCE +CHANGELOG +LICENSE +setup.py +src/cclib/__init__.py +src/cclib/parser/__init__.py +src/cclib/parser/adfparser.py +src/cclib/parser/g03parser.py +src/cclib/parser/gamessparser.py +src/cclib/parser/logfileparser.py +src/cclib/parser/textprogress.py +test/testall.py Added: trunk/README =================================================================== --- trunk/README (rev 0) +++ trunk/README 2006-04-07 13:20:58 UTC (rev 58) @@ -0,0 +1 @@ +cclib is a parser for outputfiles of computational chemistry packages. Added: trunk/THANKS =================================================================== --- trunk/THANKS (rev 0) +++ trunk/THANKS 2006-04-07 13:20:58 UTC (rev 58) @@ -0,0 +1,3 @@ +The developers of cclib would like the thank the following: + +Rob Paton -- for creating and running Jaguar test jobs This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bou...@us...> - 2006-09-25 12:06:12
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Revision: 344
http://svn.sourceforge.net/cclib/?rev=344&view=rev
Author: bounouar
Date: 2006-09-25 05:05:48 -0700 (Mon, 25 Sep 2006)
Log Message:
-----------
Added molpro parser, and dvb geometry and freq outputs
Modified Paths:
--------------
trunk/MANIFEST
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
trunk/src/scripts/ccget
Added Paths:
-----------
trunk/data/Molpro/
trunk/data/Molpro/basicMolpro2006/
trunk/data/Molpro/basicMolpro2006/dvb_gopt.com
trunk/data/Molpro/basicMolpro2006/dvb_gopt.log
trunk/data/Molpro/basicMolpro2006/dvb_gopt.molden
trunk/data/Molpro/basicMolpro2006/dvb_gopt.out
trunk/data/Molpro/basicMolpro2006/dvb_ir.com
trunk/data/Molpro/basicMolpro2006/dvb_ir.log
trunk/data/Molpro/basicMolpro2006/dvb_ir.molden
trunk/data/Molpro/basicMolpro2006/dvb_ir.out
trunk/src/cclib/parser/molproparser.py
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From: <bao...@us...> - 2006-11-03 16:23:00
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Revision: 402
http://svn.sourceforge.net/cclib/?rev=402&view=rev
Author: baoilleach
Date: 2006-11-03 08:22:42 -0800 (Fri, 03 Nov 2006)
Log Message:
-----------
New features: Handling of zipped, bzipped2 and gzipeed files.
I've merged the handlezip branch onto HEAD (note to self: need to delete the branch). I've zipped up all of the regression files on the web server in various ways, and updated the regression tests to handle them. Please delete your current regression files, and rerun wget.sh.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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/utils.py
trunk/test/regression.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...> - 2006-11-29 19:41:34
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Revision: 429
http://svn.sourceforge.net/cclib/?rev=429&view=rev
Author: baoilleach
Date: 2006-11-29 11:41:30 -0800 (Wed, 29 Nov 2006)
Log Message:
-----------
API change: Renamed vibcarts to vibdisps.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/scripts/ccget
trunk/test/testvib.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...> - 2006-12-10 18:37:50
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Revision: 446
http://svn.sourceforge.net/cclib/?rev=446&view=rev
Author: baoilleach
Date: 2006-12-10 10:37:45 -0800 (Sun, 10 Dec 2006)
Log Message:
-----------
Bug fix ADF atomnos: atomnos was a list, not an array. Have also added a test to testGeoOpt.py for this.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/test/testGeoOpt.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...> - 2007-02-09 19:45:15
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Revision: 513
http://svn.sourceforge.net/cclib/?rev=513&view=rev
Author: baoilleach
Date: 2007-02-09 11:45:10 -0800 (Fri, 09 Feb 2007)
Log Message:
-----------
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.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testBasis.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <la...@us...> - 2007-03-01 21:22:26
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Revision: 563
http://svn.sourceforge.net/cclib/?rev=563&view=rev
Author: langner
Date: 2007-03-01 13:22:18 -0800 (Thu, 01 Mar 2007)
Log Message:
-----------
Code for parsing MP3&4 energies from PC-GAMESS; separation of MP4(SDQ) and MP4(SDTQ) in testMP. Note: include in 0.7 release.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/test/testMP.py
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