[cclib-svn] SF.net SVN: cclib: [772] trunk

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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
........
  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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