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From: <bao...@us...> - 2006-12-07 12:09:13
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Revision: 438
http://svn.sourceforge.net/cclib/?rev=438&view=rev
Author: baoilleach
Date: 2006-12-07 04:09:02 -0800 (Thu, 07 Dec 2006)
Log Message:
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Preparation of the Molpro parser branch.
Modified Paths:
--------------
branches/molpro/data/regressionfiles.txt
branches/molpro/setup.py
branches/molpro/src/cclib/parser/__init__.py
branches/molpro/src/cclib/parser/logfileparser.py
branches/molpro/src/cclib/parser/utils.py
branches/molpro/test/testGeoOpt.py
branches/molpro/test/testSP.py
branches/molpro/test/testall.py
branches/molpro/test/testvib.py
Removed Paths:
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branches/molpro/data/ADF/
branches/molpro/data/GAMESS/
branches/molpro/data/GAMESS-UK/
branches/molpro/data/Gaussian/
branches/molpro/data/Jaguar/
branches/molpro/src/cclib/bridge/
branches/molpro/src/cclib/method/
branches/molpro/src/cclib/parser/adfparser.py
branches/molpro/src/cclib/parser/gamessparser.py
branches/molpro/src/cclib/parser/gamessukparser.py
branches/molpro/src/cclib/parser/gaussianparser.py
branches/molpro/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:
-----------
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...> - 2007-06-15 15:56:45
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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:
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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:
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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...> - 2007-06-15 16:59:49
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Revision: 652
http://svn.sourceforge.net/cclib/?rev=652&view=rev
Author: langner
Date: 2007-06-15 09:55:55 -0700 (Fri, 15 Jun 2007)
Log Message:
-----------
Molpro parser: added UHF test data files; brought parser up-to-date with trunkn (refactoring); parse charge and mult.
Modified Paths:
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branches/molpro/src/cclib/parser/molproparser.py
Added Paths:
-----------
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_un.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_un.out
Property Changed:
----------------
branches/molpro/src/cclib/parser/logfileparser.py
branches/molpro/src/cclib/parser/molproparser.py
branches/molpro/src/cclib/parser/utils.py
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From: <la...@us...> - 2007-06-16 17:26:16
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Revision: 654
http://svn.sourceforge.net/cclib/?rev=654&view=rev
Author: langner
Date: 2007-06-16 10:26:09 -0700 (Sat, 16 Jun 2007)
Log Message:
-----------
Molpro parser: parse atombasis, moenergies, and mocoeffs (unrestricted also); print orbitals in all SP data files.
Modified Paths:
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branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.out
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_un.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_un.out
branches/molpro/data/Molpro/basicMolpro2006/dvb_spks.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_spks.out
branches/molpro/data/Molpro/basicMolpro2006/metadata.txt
branches/molpro/src/cclib/parser/logfileparser.py
branches/molpro/src/cclib/parser/molproparser.py
Removed Paths:
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branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_basis.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_basis.out
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From: <la...@us...> - 2007-06-16 19:26:31
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Revision: 655
http://svn.sourceforge.net/cclib/?rev=655&view=rev
Author: langner
Date: 2007-06-16 12:26:23 -0700 (Sat, 16 Jun 2007)
Log Message:
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Molpro parser: parser aonames, and support parsing atombasis and aonames from two different blocks; added C_bigbasis test (for spherical and cartesian basis sets).
Modified Paths:
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branches/molpro/src/cclib/parser/molproparser.py
Added Paths:
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branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis.com
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis.out
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis_cart.com
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis_cart.out
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From: <la...@us...> - 2007-06-23 22:10:59
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Revision: 658
http://svn.sourceforge.net/cclib/?rev=658&view=rev
Author: langner
Date: 2007-06-23 15:10:51 -0700 (Sat, 23 Jun 2007)
Log Message:
-----------
Molpro branch: Added code for parsing aooverlaps; uploaded SP tests with AO overlaps printed. Set the classes and data files for some tests (alot still don't pass).
Modified Paths:
--------------
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.out
branches/molpro/data/Molpro/basicMolpro2006/dvb_spks.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_spks.out
branches/molpro/src/cclib/parser/molproparser.py
branches/molpro/test/testBasis.py
branches/molpro/test/testCC.py
branches/molpro/test/testGeoOpt.py
branches/molpro/test/testMP.py
branches/molpro/test/testSP.py
branches/molpro/test/testSPun.py
branches/molpro/test/testall.py
branches/molpro/test/testdata
branches/molpro/test/testvib.py
Property Changed:
----------------
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
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From: <la...@us...> - 2007-06-24 09:18:01
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Revision: 659
http://svn.sourceforge.net/cclib/?rev=659&view=rev
Author: langner
Date: 2007-06-24 02:17:58 -0700 (Sun, 24 Jun 2007)
Log Message:
-----------
Molpro parser: parse gbasis (may not be correct for big basis sets if Molpro's contractions are not standard). Updated some tests for orbitals, overlaps, and basis sets.
Modified Paths:
--------------
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis.com
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis.out
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis_cart.com
branches/molpro/data/Molpro/basicMolpro2006/C_bigbasis_cart.out
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_sphf_un.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf_un.out
branches/molpro/data/Molpro/basicMolpro2006/metadata.txt
branches/molpro/src/cclib/parser/molproparser.py
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From: <la...@us...> - 2007-06-24 12:22:38
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Revision: 661
http://svn.sourceforge.net/cclib/?rev=661&view=rev
Author: langner
Date: 2007-06-24 05:22:36 -0700 (Sun, 24 Jun 2007)
Log Message:
-----------
Molpro parser: parser homos and ccenergies, fixed bugs for mpenergies; uploaded h2o data files without symmetry (not supported presently).
Modified Paths:
--------------
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/h2o_mp2.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp2.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp3.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp3.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.out
branches/molpro/src/cclib/parser/molproparser.py
branches/molpro/test/testMP.py
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