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From: <la...@us...> - 2007-06-15 15:56:45
|
Revision: 651
http://svn.sourceforge.net/cclib/?rev=651&view=rev
Author: langner
Date: 2007-06-15 08:56:32 -0700 (Fri, 15 Jun 2007)
Log Message:
-----------
Molpro branch: updating files to trunk, removing files unnecessary for testing.
Modified Paths:
--------------
branches/molpro/src/cclib/parser/logfileparser.py
branches/molpro/src/cclib/parser/utils.py
branches/molpro/test/bettertest.py
branches/molpro/test/regression.py
branches/molpro/test/testBasis.py
branches/molpro/test/testGeoOpt.py
branches/molpro/test/testSP.py
branches/molpro/test/testSPun.py
branches/molpro/test/testall.py
branches/molpro/test/testvib.py
Added Paths:
-----------
branches/molpro/test/__init__.py
branches/molpro/test/methods.py
branches/molpro/test/testCC.py
branches/molpro/test/testCI.py
branches/molpro/test/testCore.py
branches/molpro/test/testMP.py
branches/molpro/test/testTD.py
branches/molpro/test/testcda.py
branches/molpro/test/testdata
branches/molpro/test/testpopulation.py
Removed Paths:
-------------
branches/molpro/ANNOUNCE
branches/molpro/CHANGELOG
branches/molpro/INSTALL
branches/molpro/LICENSE
branches/molpro/README
branches/molpro/THANKS
branches/molpro/data/regressionfiles.txt
branches/molpro/data/wget.sh
branches/molpro/downloadwiki.py
branches/molpro/logo_for_ccl.svg
branches/molpro/manifest.py
branches/molpro/setup.py
branches/molpro/src/cclib/__init__.py
branches/molpro/src/cclib/progress/
branches/molpro/src/scripts/
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From: <la...@us...> - 2007-06-13 15:27:12
|
Revision: 650
http://svn.sourceforge.net/cclib/?rev=650&view=rev
Author: langner
Date: 2007-06-13 08:27:01 -0700 (Wed, 13 Jun 2007)
Log Message:
-----------
Data files and TestCase classes used in parser tests are now listed in test/testdata and loaded during runtime by testall.gettestdata. Standardized names of some test classes. Added changes to relevant parts of distutils.
Modified Paths:
--------------
trunk/MANIFEST.in
trunk/setup.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testall.py
trunk/test/testvib.py
Added Paths:
-----------
trunk/test/testdata
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From: <la...@us...> - 2007-06-13 11:03:43
|
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:
-----------
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:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2007-06-13 09:11:23
|
Revision: 648
http://svn.sourceforge.net/cclib/?rev=648&view=rev
Author: langner
Date: 2007-06-13 02:11:20 -0700 (Wed, 13 Jun 2007)
Log Message:
-----------
Added data/GAMESS/GAMESS-US to svn:ignore of data/GAMESS.
Property Changed:
----------------
trunk/data/GAMESS/
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|
From: <ate...@us...> - 2007-06-12 21:45:20
|
Revision: 647
http://svn.sourceforge.net/cclib/?rev=647&view=rev
Author: atenderholt
Date: 2007-06-12 14:45:18 -0700 (Tue, 12 Jun 2007)
Log Message:
-----------
Regression files: Added the test_Cu2 and test_H2 regression files for Gaussian
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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From: <bao...@us...> - 2007-06-12 07:08:28
|
Revision: 646
http://svn.sourceforge.net/cclib/?rev=646&view=rev
Author: baoilleach
Date: 2007-06-12 00:08:25 -0700 (Tue, 12 Jun 2007)
Log Message:
-----------
Added old GAMESS test files to regression test suite.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <la...@us...> - 2007-06-11 12:54:42
|
Revision: 645
http://svn.sourceforge.net/cclib/?rev=645&view=rev
Author: langner
Date: 2007-06-11 05:54:39 -0700 (Mon, 11 Jun 2007)
Log Message:
-----------
Python tries to import cclib.test, with cclib.test.testall.testall() working from the Python interpreter. Also added convenience function cclib.test.testall() instead of having to load the module.
Modified Paths:
--------------
trunk/src/cclib/__init__.py
trunk/test/testall.py
Added Paths:
-----------
trunk/test/__init__.py
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From: <la...@us...> - 2007-06-11 07:21:30
|
Revision: 644
http://svn.sourceforge.net/cclib/?rev=644&view=rev
Author: langner
Date: 2007-06-11 00:21:25 -0700 (Mon, 11 Jun 2007)
Log Message:
-----------
Added some Molpro tests, removed some files, and made other smaller.
Modified Paths:
--------------
branches/molpro/data/Molpro/basicMolpro2006/dvb_gopt.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_gopt.log
branches/molpro/data/Molpro/basicMolpro2006/dvb_gopt.out
branches/molpro/data/Molpro/basicMolpro2006/dvb_ir.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_ir.log
branches/molpro/data/Molpro/basicMolpro2006/dvb_ir.out
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp2.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp3.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.out
Added Paths:
-----------
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_basis.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_basis.out
branches/molpro/data/Molpro/basicMolpro2006/dvb_spks.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_spks.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_ccd.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_ccd.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_ccsd(t).com
branches/molpro/data/Molpro/basicMolpro2006/h2o_ccsd(t).out
branches/molpro/data/Molpro/basicMolpro2006/h2o_ccsd.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_ccsd.out
branches/molpro/data/Molpro/basicMolpro2006/metadata.txt
Removed Paths:
-------------
branches/molpro/data/Molpro/basicMolpro2006/dvb_gopt.molden
branches/molpro/data/Molpro/basicMolpro2006/dvb_ir.molden
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From: <la...@us...> - 2007-06-11 00:00:34
|
Revision: 643
http://svn.sourceforge.net/cclib/?rev=643&view=rev
Author: langner
Date: 2007-06-10 17:00:32 -0700 (Sun, 10 Jun 2007)
Log Message:
-----------
MANIFEST.in added with rules for automatically generating MANIFEST, making manifest.py obsolete (Windows also?). Scripts under test/ and files under data/*/basic*/ are now installed along with cclib.
Modified Paths:
--------------
trunk/setup.py
Added Paths:
-----------
trunk/MANIFEST.in
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From: <la...@us...> - 2007-06-10 22:45:18
|
Revision: 642
http://svn.sourceforge.net/cclib/?rev=642&view=rev
Author: langner
Date: 2007-06-10 15:45:16 -0700 (Sun, 10 Jun 2007)
Log Message:
-----------
Minor: unnecessary lines at beggining of input test files.
Modified Paths:
--------------
trunk/data/Gaussian/basicGaussian03/water_mp3.com
trunk/data/Gaussian/basicGaussian03/water_mp4.com
trunk/data/Gaussian/basicGaussian03/water_mp5.com
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From: <la...@us...> - 2007-06-10 22:16:37
|
Revision: 641
http://svn.sourceforge.net/cclib/?rev=641&view=rev
Author: langner
Date: 2007-06-10 15:16:34 -0700 (Sun, 10 Jun 2007)
Log Message:
-----------
Removed svn:executable keyword from data files. Deleted 4 files from data/ that seemed like garbage (WinGAMESS.log, ex.out, exam1.inp, exam1.out).
Removed Paths:
-------------
trunk/data/GAMESS/WinGAMESS.log
trunk/data/GAMESS/ex.out
trunk/data/GAMESS/exam01.inp
trunk/data/GAMESS/exam01.out
Property Changed:
----------------
trunk/data/ADF/basicADF2004.01/MoOCl4-sp.adfin
trunk/data/ADF/basicADF2004.01/NH3.adfin
trunk/data/ADF/basicADF2004.01/dvb_gopt.adfin
trunk/data/ADF/basicADF2004.01/dvb_gopt_b.adfin
trunk/data/ADF/basicADF2004.01/dvb_ir.adfin
trunk/data/ADF/basicADF2004.01/dvb_sp.adfin
trunk/data/ADF/basicADF2004.01/dvb_sp_b.adfin
trunk/data/ADF/basicADF2004.01/dvb_sp_c.adfin
trunk/data/ADF/basicADF2004.01/dvb_sp_d.adfin
trunk/data/ADF/basicADF2004.01/dvb_un_sp.adfin
trunk/data/ADF/basicADF2004.01/dvb_un_sp_c.adfin
trunk/data/ADF/basicADF2004.01/mo_sp.adfin
trunk/data/GAMESS/basicGAMESS-US/C_bigbasis.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_gopt_a.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_ir.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_sp.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_un_sp.inp
trunk/data/GAMESS/basicGAMESS-US/metadata.txt
trunk/data/Jaguar/basicJaguar6.0/dvb_gopt.in
trunk/data/Jaguar/basicJaguar6.0/dvb_gopt.log
trunk/data/Jaguar/basicJaguar6.0/dvb_gopt.out
trunk/data/Jaguar/basicJaguar6.0/dvb_sp.in
trunk/data/Jaguar/basicJaguar6.0/dvb_sp.log
trunk/data/Jaguar/basicJaguar6.0/dvb_sp.out
trunk/data/Jaguar/basicJaguar6.0/dvb_un_sp.in
trunk/data/Jaguar/basicJaguar6.0/dvb_un_sp.log
trunk/data/Jaguar/basicJaguar6.0/dvb_un_sp.out
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From: <la...@us...> - 2007-06-10 18:22:17
|
Revision: 640
http://svn.sourceforge.net/cclib/?rev=640&view=rev
Author: langner
Date: 2007-06-10 11:22:15 -0700 (Sun, 10 Jun 2007)
Log Message:
-----------
Reran tests in basicGaussian03 that were fone with Gaussian 98; removed executable keyword from data files.
Modified Paths:
--------------
trunk/data/Gaussian/basicGaussian03/metadata.txt
trunk/data/Gaussian/basicGaussian03/water_mp2.log
trunk/data/Gaussian/basicGaussian03/water_mp3.log
trunk/data/Gaussian/basicGaussian03/water_mp4.log
trunk/data/Gaussian/basicGaussian03/water_mp5.log
Property Changed:
----------------
trunk/data/Gaussian/basicGaussian03/C_bigbasis.gjf
trunk/data/Gaussian/basicGaussian03/dvb_gopt.gjf
trunk/data/Gaussian/basicGaussian03/dvb_gopt.out
trunk/data/Gaussian/basicGaussian03/dvb_ir.gjf
trunk/data/Gaussian/basicGaussian03/dvb_ir.out
trunk/data/Gaussian/basicGaussian03/dvb_raman.gjf
trunk/data/Gaussian/basicGaussian03/dvb_raman.out
trunk/data/Gaussian/basicGaussian03/dvb_sp.gjf
trunk/data/Gaussian/basicGaussian03/dvb_sp.out
trunk/data/Gaussian/basicGaussian03/dvb_sp_basis.gjf
trunk/data/Gaussian/basicGaussian03/dvb_sp_basis_b.gjf
trunk/data/Gaussian/basicGaussian03/dvb_td.gjf
trunk/data/Gaussian/basicGaussian03/dvb_td.out
trunk/data/Gaussian/basicGaussian03/dvb_un_sp.gjf
trunk/data/Gaussian/basicGaussian03/dvb_un_sp.out
trunk/data/Gaussian/basicGaussian03/dvb_un_sp_b.gjf
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From: <la...@us...> - 2007-06-05 13:37:22
|
Revision: 639
http://svn.sourceforge.net/cclib/?rev=639&view=rev
Author: langner
Date: 2007-06-05 06:37:17 -0700 (Tue, 05 Jun 2007)
Log Message:
-----------
Function setup in setup.py is now imported from setuptools if installed (see 'setup.py --help-commands' for new options). Made the file executable, added some classifiers and setup_cclib() function for clarity.
Modified Paths:
--------------
trunk/setup.py
Property Changed:
----------------
trunk/setup.py
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From: <bao...@us...> - 2007-06-04 08:50:02
|
Revision: 638
http://svn.sourceforge.net/cclib/?rev=638&view=rev
Author: baoilleach
Date: 2007-06-04 01:50:00 -0700 (Mon, 04 Jun 2007)
Log Message:
-----------
testSP.py: Added another test for atombasis, and moved the test from the subclasses to the superclass.
Modified Paths:
--------------
trunk/test/testSP.py
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From: <la...@us...> - 2007-06-01 18:38:40
|
Revision: 637
http://svn.sourceforge.net/cclib/?rev=637&view=rev
Author: langner
Date: 2007-06-01 11:38:35 -0700 (Fri, 01 Jun 2007)
Log Message:
-----------
Code for atombasis in GAMESS-UK parser.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
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From: <la...@us...> - 2007-05-31 18:03:39
|
Revision: 636
http://svn.sourceforge.net/cclib/?rev=636&view=rev
Author: langner
Date: 2007-05-31 11:03:33 -0700 (Thu, 31 May 2007)
Log Message:
-----------
Added atombasis to GAMESS-UK parser and some related test in testSP.
Modified Paths:
--------------
trunk/test/testSP.py
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From: <la...@us...> - 2007-05-23 17:47:25
|
Revision: 635
http://svn.sourceforge.net/cclib/?rev=635&view=rev
Author: langner
Date: 2007-05-23 10:47:23 -0700 (Wed, 23 May 2007)
Log Message:
-----------
Code for parsing atombasis in GAMESS and Jaguar (6.0); added test for atombasis for some parsers.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testSP.py
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From: <la...@us...> - 2007-05-23 13:34:16
|
Revision: 634
http://svn.sourceforge.net/cclib/?rev=634&view=rev
Author: langner
Date: 2007-05-23 06:34:12 -0700 (Wed, 23 May 2007)
Log Message:
-----------
Remove superfluous call to logger.info for coreelectrons; remove checking if line is whitespace.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-05-23 13:10:27
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Revision: 633
http://svn.sourceforge.net/cclib/?rev=633&view=rev
Author: langner
Date: 2007-05-23 06:10:23 -0700 (Wed, 23 May 2007)
Log Message:
-----------
Added LPA test; removed a bit of redundant code; docstrings and style.
Modified Paths:
--------------
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/lpa.py
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/population.py
trunk/test/testpopulation.py
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From: <bao...@us...> - 2007-05-23 07:01:05
|
Revision: 632
http://svn.sourceforge.net/cclib/?rev=632&view=rev
Author: baoilleach
Date: 2007-05-23 00:01:01 -0700 (Wed, 23 May 2007)
Log Message:
-----------
Adding atombasis, indices of the atomic basis functions on each atom (a list of lists) (logfileparser, G03)
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-05-19 23:03:20
|
Revision: 631
http://svn.sourceforge.net/cclib/?rev=631&view=rev
Author: langner
Date: 2007-05-19 16:03:16 -0700 (Sat, 19 May 2007)
Log Message:
-----------
Supplemented revision keywords and executable properties for coode files.
Modified Paths:
--------------
trunk/src/cclib/method/__init__.py
trunk/src/cclib/method/lpa.py
trunk/src/cclib/method/volume.py
trunk/test/bettertest.py
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testall.py
trunk/test/testpopulation.py
trunk/test/testvib.py
Property Changed:
----------------
trunk/src/cclib/__init__.py
trunk/src/cclib/method/calculationmethod.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/density.py
trunk/src/cclib/method/mbo.py
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/opa.py
trunk/src/cclib/method/population.py
trunk/src/cclib/method/volume.py
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/logfileparser.py
trunk/src/cclib/parser/utils.py
trunk/test/bettertest.py
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testall.py
trunk/test/testvib.py
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From: <la...@us...> - 2007-05-19 22:41:55
|
Revision: 630
http://svn.sourceforge.net/cclib/?rev=630&view=rev
Author: langner
Date: 2007-05-19 15:41:53 -0700 (Sat, 19 May 2007)
Log Message:
-----------
Committing code for LPA (Lowdin Population Analysis) - was not added to svn repository in previous commit.
Modified Paths:
--------------
trunk/src/cclib/method/__init__.py
Added Paths:
-----------
trunk/src/cclib/method/lpa.py
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From: <la...@us...> - 2007-05-19 22:35:07
|
Revision: 629
http://svn.sourceforge.net/cclib/?rev=629&view=rev
Author: langner
Date: 2007-05-19 15:34:59 -0700 (Sat, 19 May 2007)
Log Message:
-----------
Added LPA class for Lowdin Population Analysis, which performs calculations for any overlap matrix exponent. Values of Lowdin charges not tested yet.
Modified Paths:
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trunk/src/cclib/method/__init__.py
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From: <la...@us...> - 2007-05-16 01:16:29
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Revision: 628
http://svn.sourceforge.net/cclib/?rev=628&view=rev
Author: langner
Date: 2007-05-15 18:16:27 -0700 (Tue, 15 May 2007)
Log Message:
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Made method tests more concise (test/methods.py), added CSPA test.
Modified Paths:
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trunk/test/methods.py
trunk/test/testcda.py
Added Paths:
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trunk/test/testpopulation.py
Removed Paths:
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trunk/test/testMPA.py
Property Changed:
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trunk/test/testcda.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...> - 2007-05-16 00:13:44
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Revision: 627
http://svn.sourceforge.net/cclib/?rev=627&view=rev
Author: langner
Date: 2007-05-15 17:13:43 -0700 (Tue, 15 May 2007)
Log Message:
-----------
Fixed MPA bug related to transition to NumPy; added method test for MPA; added Rev for keyword property for some files.
Modified Paths:
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trunk/src/cclib/method/mpa.py
trunk/test/methods.py
trunk/test/testCore.py
Added Paths:
-----------
trunk/test/testMPA.py
Property Changed:
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trunk/test/methods.py
trunk/test/testCore.py
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