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From: <ate...@us...> - 2007-07-10 20:35:59
|
Revision: 676
http://svn.sourceforge.net/cclib/?rev=676&view=rev
Author: atenderholt
Date: 2007-07-10 12:24:27 -0700 (Tue, 10 Jul 2007)
Log Message:
-----------
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
Modified Paths:
--------------
branches/orca/src/cclib/parser/orcaparser.py
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From: <la...@us...> - 2007-07-10 10:37:53
|
Revision: 675
http://svn.sourceforge.net/cclib/?rev=675&view=rev
Author: langner
Date: 2007-07-10 03:32:03 -0700 (Tue, 10 Jul 2007)
Log Message:
-----------
Small fix in GAMESS parser: block with eigenvectors can also end in a blank line if something follows (density matrix). Updated GAMESS MP2 test that has this.
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/water_mp2.inp
trunk/data/GAMESS/basicGAMESS-US/water_mp2.out
trunk/src/cclib/parser/gamessparser.py
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From: <ate...@us...> - 2007-07-10 03:01:49
|
Revision: 674
http://svn.sourceforge.net/cclib/?rev=674&view=rev
Author: atenderholt
Date: 2007-07-09 20:01:44 -0700 (Mon, 09 Jul 2007)
Log Message:
-----------
ORCA parser: handle orbital energies, and coords if not an optimization
Modified Paths:
--------------
branches/orca/src/cclib/parser/orcaparser.py
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From: <ate...@us...> - 2007-07-10 00:40:36
|
Revision: 673
http://svn.sourceforge.net/cclib/?rev=673&view=rev
Author: atenderholt
Date: 2007-07-09 17:40:33 -0700 (Mon, 09 Jul 2007)
Log Message:
-----------
Orca parser: Parse geometry information; also update ccopen and __init__.py
Modified Paths:
--------------
branches/orca/src/cclib/parser/__init__.py
branches/orca/src/cclib/parser/utils.py
Added Paths:
-----------
branches/orca/src/cclib/parser/orcaparser.py
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From: <ate...@us...> - 2007-07-09 23:33:38
|
Revision: 672
http://svn.sourceforge.net/cclib/?rev=672&view=rev
Author: atenderholt
Date: 2007-07-09 16:33:36 -0700 (Mon, 09 Jul 2007)
Log Message:
-----------
LogfileParser sets some attributes (nmos and coreelectrons) without first checking if other attributes (nbasis and natom) exist first
Modified Paths:
--------------
branches/orca/src/cclib/parser/logfileparser.py
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From: <ate...@us...> - 2007-07-09 22:24:17
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Revision: 671
http://svn.sourceforge.net/cclib/?rev=671&view=rev
Author: atenderholt
Date: 2007-07-09 15:24:16 -0700 (Mon, 09 Jul 2007)
Log Message:
-----------
Begin work on a new parser/branch for ORCA by adding single point and optimization files
Added Paths:
-----------
branches/orca/
branches/orca/data/ORCA/
branches/orca/data/ORCA/basicORCA2.6/
branches/orca/data/ORCA/basicORCA2.6/dvb_gopt.inp
branches/orca/data/ORCA/basicORCA2.6/dvb_gopt.out
branches/orca/data/ORCA/basicORCA2.6/dvb_sp.inp
branches/orca/data/ORCA/basicORCA2.6/dvb_sp.out
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From: <la...@us...> - 2007-07-09 19:12:37
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Revision: 670
http://svn.sourceforge.net/cclib/?rev=670&view=rev
Author: langner
Date: 2007-07-09 12:12:19 -0700 (Mon, 09 Jul 2007)
Log Message:
-----------
Removing Molpro parser branch, after merging to trunk.
Removed Paths:
-------------
branches/molpro/
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From: <la...@us...> - 2007-07-09 19:07:30
|
Revision: 669
http://svn.sourceforge.net/cclib/?rev=669&view=rev
Author: langner
Date: 2007-07-09 12:07:26 -0700 (Mon, 09 Jul 2007)
Log Message:
-----------
ADDED NEW PARSER TO TRUNK: merged the Molpro parser branch to trunk, specifically see src/cclib/parser/molproparser.py, and data/Molpro. Tests also copied into trunk (not all Molpro tests pass yet). Also, simplified the structure of the unittests somewhat (testall.testmodule called in all modules if __name__='__main__' block, setUp method not needed anymore in unittests).
Modified Paths:
--------------
trunk/setup.py
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
trunk/test/bettertest.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/testdata
trunk/test/testvib.py
Added Paths:
-----------
trunk/data/Molpro/
trunk/data/Molpro/basicMolpro2006/
trunk/data/Molpro/basicMolpro2006/C_bigbasis.com
trunk/data/Molpro/basicMolpro2006/C_bigbasis.out
trunk/data/Molpro/basicMolpro2006/C_bigbasis_cart.com
trunk/data/Molpro/basicMolpro2006/C_bigbasis_cart.out
trunk/data/Molpro/basicMolpro2006/dvb_gopt.com
trunk/data/Molpro/basicMolpro2006/dvb_gopt.log
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.out
trunk/data/Molpro/basicMolpro2006/dvb_sphf.com
trunk/data/Molpro/basicMolpro2006/dvb_sphf.out
trunk/data/Molpro/basicMolpro2006/dvb_sphf_un.com
trunk/data/Molpro/basicMolpro2006/dvb_sphf_un.out
trunk/data/Molpro/basicMolpro2006/dvb_spks.com
trunk/data/Molpro/basicMolpro2006/dvb_spks.out
trunk/data/Molpro/basicMolpro2006/h2o_ccd.com
trunk/data/Molpro/basicMolpro2006/h2o_ccd.out
trunk/data/Molpro/basicMolpro2006/h2o_ccsd(t).com
trunk/data/Molpro/basicMolpro2006/h2o_ccsd(t).out
trunk/data/Molpro/basicMolpro2006/h2o_ccsd.com
trunk/data/Molpro/basicMolpro2006/h2o_ccsd.out
trunk/data/Molpro/basicMolpro2006/h2o_mp2.com
trunk/data/Molpro/basicMolpro2006/h2o_mp2.out
trunk/data/Molpro/basicMolpro2006/h2o_mp3.com
trunk/data/Molpro/basicMolpro2006/h2o_mp3.out
trunk/data/Molpro/basicMolpro2006/h2o_mp4.com
trunk/data/Molpro/basicMolpro2006/h2o_mp4.out
trunk/data/Molpro/basicMolpro2006/metadata.txt
trunk/src/cclib/parser/molproparser.py
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From: <bao...@us...> - 2007-06-30 19:29:42
|
Revision: 668
http://svn.sourceforge.net/cclib/?rev=668&view=rev
Author: baoilleach
Date: 2007-06-30 12:29:41 -0700 (Sat, 30 Jun 2007)
Log Message:
-----------
Improved the handling of exotic symmetries based on a test file sent by a GaussSum user, Venkataramanan.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2007-06-28 15:45:43
|
Revision: 667
http://svn.sourceforge.net/cclib/?rev=667&view=rev
Author: langner
Date: 2007-06-28 08:45:40 -0700 (Thu, 28 Jun 2007)
Log Message:
-----------
Fixed regression Gaussian98/test_H2, effectively rewriting the IR/Raman frequency block in the Gaussian parser - it is a bit more general now.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2007-06-26 15:12:27
|
Revision: 666
http://svn.sourceforge.net/cclib/?rev=666&view=rev
Author: langner
Date: 2007-06-26 08:12:20 -0700 (Tue, 26 Jun 2007)
Log Message:
-----------
Fixed formatting in visual test output. Small hack in bettertest.TestCase.run() that runs the test only if 'PASS' is not in the test function's docstring - note that the docstring is still printed now.
Modified Paths:
--------------
trunk/test/bettertest.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testall.py
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From: <bao...@us...> - 2007-06-26 07:07:51
|
Revision: 665
http://svn.sourceforge.net/cclib/?rev=665&view=rev
Author: baoilleach
Date: 2007-06-26 00:07:47 -0700 (Tue, 26 Jun 2007)
Log Message:
-----------
(1) Added atombasis to ccget (2) GAMESS Parser: Now handles aonames and atombasis correctly for all log files. Moved aonames to the EIGENVECTOR section, rather than the OVERLAP section, so that it works in more instances.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/scripts/ccget
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From: <bao...@us...> - 2007-06-25 18:56:08
|
Revision: 664
http://svn.sourceforge.net/cclib/?rev=664&view=rev
Author: baoilleach
Date: 2007-06-25 11:56:06 -0700 (Mon, 25 Jun 2007)
Log Message:
-----------
PCGAMESS: Fixed problems with aonames. Problems remain with atomno at line 599.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <bao...@us...> - 2007-06-25 18:25:35
|
Revision: 663
http://svn.sourceforge.net/cclib/?rev=663&view=rev
Author: baoilleach
Date: 2007-06-25 11:25:31 -0700 (Mon, 25 Jun 2007)
Log Message:
-----------
Uploaded C_bigbasis.* for PCGAMESS again: Didn't do it properly the first time, and in addition, it *was* parsed correctly, so I've had to increase the basis set size again to make it fail.
Modified Paths:
--------------
trunk/data/GAMESS/basicPCGAMESS/C_bigbasis.inp
trunk/data/GAMESS/basicPCGAMESS/C_bigbasis.out
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From: <bao...@us...> - 2007-06-25 10:37:14
|
Revision: 662
http://svn.sourceforge.net/cclib/?rev=662&view=rev
Author: baoilleach
Date: 2007-06-25 03:37:06 -0700 (Mon, 25 Jun 2007)
Log Message:
-----------
New basic data files C_bigbasis: Note, not exactly equivalent to those for GAMESS-US, as there are various differences (which I could not resolve) between the two programs. Anyway, the important point is that these are not parsed correctly.
Added Paths:
-----------
trunk/data/GAMESS/basicPCGAMESS/C_bigbasis.inp
trunk/data/GAMESS/basicPCGAMESS/C_bigbasis.out
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From: <la...@us...> - 2007-06-24 12:22:38
|
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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From: <bao...@us...> - 2007-06-24 10:09:30
|
Revision: 660
http://svn.sourceforge.net/cclib/?rev=660&view=rev
Author: baoilleach
Date: 2007-06-24 03:09:27 -0700 (Sun, 24 Jun 2007)
Log Message:
-----------
GAMESS parser: Added regression test file d2d_sp.out sent by a GaussSum user, Christos Garoufalis.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <la...@us...> - 2007-06-24 09:18:01
|
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...> - 2007-06-23 22:10:59
|
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...> - 2007-06-23 20:48:28
|
Revision: 657
http://svn.sourceforge.net/cclib/?rev=657&view=rev
Author: langner
Date: 2007-06-23 13:48:26 -0700 (Sat, 23 Jun 2007)
Log Message:
-----------
Re-reverted revision 635, with a fix for C_bigbasis from GAMESS-US, also fixed regression failures for PC-GAMESS and GAMESS-UK when parsing atombasis. Deleted svn_executable keywords from basicPCGAMESS data files.
Revision Links:
--------------
http://svn.sourceforge.net/cclib/?rev=635&view=rev
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
Property Changed:
----------------
trunk/data/GAMESS/basicPCGAMESS/dvb_gopt_a.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_gopt_a.out
trunk/data/GAMESS/basicPCGAMESS/dvb_gopt_b.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_gopt_b.out
trunk/data/GAMESS/basicPCGAMESS/dvb_ir.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_ir.out
trunk/data/GAMESS/basicPCGAMESS/dvb_raman.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_raman.out
trunk/data/GAMESS/basicPCGAMESS/dvb_sp.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_sp.out
trunk/data/GAMESS/basicPCGAMESS/dvb_un_sp.inp
trunk/data/GAMESS/basicPCGAMESS/dvb_un_sp.out
trunk/data/GAMESS/basicPCGAMESS/metadata.txt
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From: <bao...@us...> - 2007-06-23 19:21:11
|
Revision: 656
http://svn.sourceforge.net/cclib/?rev=656&view=rev
Author: baoilleach
Date: 2007-06-23 12:20:44 -0700 (Sat, 23 Jun 2007)
Log Message:
-----------
Revert of r635 (only the gamessparser.py part though) as C_bigbasis.out was failing in regression.py.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2007-06-16 19:26:31
|
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:
-----------
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:
--------------
branches/molpro/src/cclib/parser/molproparser.py
Added 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
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From: <la...@us...> - 2007-06-16 17:26:16
|
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:
--------------
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 16:27:20
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Revision: 653
http://svn.sourceforge.net/cclib/?rev=653&view=rev
Author: langner
Date: 2007-06-16 09:27:16 -0700 (Sat, 16 Jun 2007)
Log Message:
-----------
Added mocoeffs to logfileparser._tolistofarrays, since it is a list of arrays.
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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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:
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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:
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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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