[cclib-svn] SF.net SVN: cclib: [769] branches/orca

SourceForge Headquarters 225 Broadway Suite 1600 San Diego, CA 92101 +1 (858) 422-6466

Revision: 769
          http://cclib.svn.sourceforge.net/cclib/?rev=769&view=rev
Author:   atenderholt
Date:     2007-10-21 21:38:19 -0700 (Sun, 21 Oct 2007)

Log Message:
-----------
Merged revisions 729-768 via svnmerge from 
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk

................
  r732 | langner | 2007-08-17 09:36:40 -0700 (Fri, 17 Aug 2007) | 1 line

  Added extracoods and extrascfs to GeoOpt unittest for comparing coords with geovalues and scfvalues with geovalues, respectively. Used for ADF and Molpro tests (fixed some more with this).
................
  r733 | langner | 2007-08-24 01:31:08 -0700 (Fri, 24 Aug 2007) | 1 line

  Fixed methods for recent separation of ccData from LogFile (at least within those methods being tested).
................
  r734 | langner | 2007-08-24 06:02:22 -0700 (Fri, 24 Aug 2007) | 1 line

  Added fix regression file for Molpro that broke parsing of mocoeffs.
................
  r735 | langner | 2007-08-27 10:26:41 -0700 (Mon, 27 Aug 2007) | 1 line

  Updated attribute list for ccget with ccenergies, fragnames and frags.
................
  r736 | langner | 2007-08-27 11:03:35 -0700 (Mon, 27 Aug 2007) | 1 line

  Fixed condition in parsing mocoeffs from Molpro that broke sp_un unittest.
................
  r737 | baoilleach | 2007-08-30 00:08:53 -0700 (Thu, 30 Aug 2007) | 1 line

  Updated the openbabel and pyquante bridges to handle the new charge and multiplicity attributes.
................
  r738 | langner | 2007-09-01 08:50:50 -0700 (Sat, 01 Sep 2007) | 1 line

  Print error warnings when failing to load bz2 module (can still be usefull in newer pythons).
................
  r739 | atenderholt | 2007-09-01 17:44:10 -0700 (Sat, 01 Sep 2007) | 2 lines

  Removed checked to see if ccData has been parsed as this is a leftover from when parsers kept attributes
................
  r740 | baoilleach | 2007-09-02 03:46:32 -0700 (Sun, 02 Sep 2007) | 1 line

  Molpro tests: Enabled regression.py for Molpro. One failure on C_bigbasis_cart.out.
................
  r741 | langner | 2007-09-02 07:36:20 -0700 (Sun, 02 Sep 2007) | 1 line

  Fix for calling cclib.parser.ccopen(..., loglevel=0), which set fupdate instead of loglevel. Also, ccopen does not use logname presently.
................
  r742 | baoilleach | 2007-09-02 11:08:19 -0700 (Sun, 02 Sep 2007) | 1 line

  volume.py: Updated for recent changes in the parser, and the numeric-->numpy transition. Needed to replace a.flat with a.ravel() as they are no longer equivalent.
................
  r743 | baoilleach | 2007-09-02 13:26:25 -0700 (Sun, 02 Sep 2007) | 1 line

  testall: Now can take the name of a parser, so it's possible to just run the tests for a particular parser. Note to self: need to combine testmodule() and testall() as there is duplication.
................
  r744 | langner | 2007-09-02 15:23:33 -0700 (Sun, 02 Sep 2007) | 1 line

  Moved C_bigbasis_cart Molpro test to regressions (as a duplicate of C_bigbasis with bogus output); issue an error to the logger upon reading stars ('***') when parsing mocoeffs, so that it doesn't break the parser.
................
  r745 | langner | 2007-09-03 05:24:01 -0700 (Mon, 03 Sep 2007) | 1 line

  Minor: changed error message in Molpro parser upon reading bad mocoeffs to a warning.
................
  r746 | atenderholt | 2007-09-03 12:12:56 -0700 (Mon, 03 Sep 2007) | 2 lines

  ADF parser: fixed Frags_NiCO4 parse error; now it correctly detects different create run format and skips mutiple calculations in the same log file
................
  r747 | langner | 2007-09-03 16:09:21 -0700 (Mon, 03 Sep 2007) | 1 line

  The number of tests skipped (when PASS is in the docstring) is now monitored by setting a 'skipped' attribute in bettertest.TestCase.run() and using it in the summary of testall(). Also, merged testmodule() and testall() in testall.py (as suggested by Noel).
................
  r748 | atenderholt | 2007-09-04 17:37:37 -0700 (Tue, 04 Sep 2007) | 2 lines

  ADF parser: check to see if CFs are printed in mocoeffs; if so, skip them
................
  r749 | langner | 2007-09-05 14:11:59 -0700 (Wed, 05 Sep 2007) | 1 line

  Moved some common tests from GeoOpt to SP, and vice versa. Added PASS or modified relevant failing test methods - a few for ADF remain. Added Jaguar6.0 to GeoOpt test.
................
  r750 | atenderholt | 2007-09-05 17:40:43 -0700 (Wed, 05 Sep 2007) | 2 lines

  Gaussian parser: fixed bug (#1775665)  with empty mosyms when using SCF=QC; still need to add test file
................
  r751 | langner | 2007-09-06 07:17:15 -0700 (Thu, 06 Sep 2007) | 1 line

  Added C_bigbasis test to testdata and created BigBasisTest unittests where the files exist. Created expanded such Gaussian test file with gbasis output. Small fix in Molpro parser for basis function indices larger than 99.
................
  r752 | baoilleach | 2007-09-21 03:43:10 -0700 (Fri, 21 Sep 2007) | 1 line

  Fixed bug and simplified code for when running tests with Python 2.4.
................
  r753 | baoilleach | 2007-09-21 03:44:05 -0700 (Fri, 21 Sep 2007) | 1 line

  GAMESS-UK tests: Tidying up GAMESS-UK failures due to recent addition of tests.
................
  r754 | baoilleach | 2007-09-21 08:49:30 -0700 (Fri, 21 Sep 2007) | 1 line

  Bumping up version to 0.8b and updating manifest.py...going to copy to release branch now...
................
  r759 | baoilleach | 2007-09-21 09:46:56 -0700 (Fri, 21 Sep 2007) | 3 lines

  Initialized merge tracking via "svnmerge" with revisions "1-754" from 
  https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
................
  r760 | baoilleach | 2007-09-21 09:50:44 -0700 (Fri, 21 Sep 2007) | 9 lines

  Merged revisions 758 via svnmerge from 
  https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8

  ........
    r758 | baoilleach | 2007-09-21 17:39:55 +0100 (Fri, 21 Sep 2007) | 1 line

    Updates for release.
  ........
................
  r761 | langner | 2007-09-27 09:23:50 -0700 (Thu, 27 Sep 2007) | 1 line

  Added conditioned returns and other things in a few places in order to stop crashing Gaussian log files for counterpoise calcualtions. Uploaded and added an appropriate regression file.
................
  r762 | langner | 2007-09-27 11:08:09 -0700 (Thu, 27 Sep 2007) | 1 line

  One more conditioned return to cope with counterpoise calcualtions and parse only the entire basis set (the logical choice). Parsing output from such jobs still gives non-standard results for other attributes (scfenergies, etc.), since they are parsed for both the supermolecule and all fragments.
................
  r763 | langner | 2007-10-11 15:06:40 -0700 (Thu, 11 Oct 2007) | 1 line

  Update ANNOUNCE and CHANGELOG with information from the new release (0.8b).
................
  r764 | langner | 2007-10-11 15:21:13 -0700 (Thu, 11 Oct 2007) | 1 line

  Prettier printing of page names when downloading the wiki.
................
  r765 | baoilleach | 2007-10-13 03:34:42 -0700 (Sat, 13 Oct 2007) | 1 line

  Edited changelog: Removed reference to setuptools, which unfortunately hasn't had it to release. Removed reference to parser refactoring, which although an important change, isn't a feature that affects the users.
................

Modified Paths:
--------------
    branches/orca/ANNOUNCE
    branches/orca/CHANGELOG
    branches/orca/INSTALL
    branches/orca/THANKS
    branches/orca/data/Gaussian/basicGaussian03/C_bigbasis.gjf
    branches/orca/data/Gaussian/basicGaussian03/C_bigbasis.out
    branches/orca/data/regressionfiles.txt
    branches/orca/downloadwiki.py
    branches/orca/manifest.py
    branches/orca/setup.py
    branches/orca/src/cclib/__init__.py
    branches/orca/src/cclib/bridge/cclib2openbabel.py
    branches/orca/src/cclib/bridge/cclib2pyquante.py
    branches/orca/src/cclib/method/calculationmethod.py
    branches/orca/src/cclib/method/cda.py
    branches/orca/src/cclib/method/cspa.py
    branches/orca/src/cclib/method/density.py
    branches/orca/src/cclib/method/fragments.py
    branches/orca/src/cclib/method/lpa.py
    branches/orca/src/cclib/method/mbo.py
    branches/orca/src/cclib/method/mpa.py
    branches/orca/src/cclib/method/opa.py
    branches/orca/src/cclib/method/population.py
    branches/orca/src/cclib/method/volume.py
    branches/orca/src/cclib/parser/adfparser.py
    branches/orca/src/cclib/parser/gaussianparser.py
    branches/orca/src/cclib/parser/logfileparser.py
    branches/orca/src/cclib/parser/molproparser.py
    branches/orca/src/cclib/parser/utils.py
    branches/orca/src/scripts/ccget
    branches/orca/test/bettertest.py
    branches/orca/test/regression.py
    branches/orca/test/testBasis.py
    branches/orca/test/testCC.py
    branches/orca/test/testCI.py
    branches/orca/test/testCore.py
    branches/orca/test/testGeoOpt.py
    branches/orca/test/testMP.py
    branches/orca/test/testSP.py
    branches/orca/test/testSPun.py
    branches/orca/test/testTD.py
    branches/orca/test/testall.py
    branches/orca/test/testcda.py
    branches/orca/test/testdata
    branches/orca/test/testpopulation.py
    branches/orca/test/testvib.py

Removed Paths:
-------------
    branches/orca/data/Molpro/basicMolpro2006/C_bigbasis_cart.com
    branches/orca/data/Molpro/basicMolpro2006/C_bigbasis_cart.out

Property Changed:
----------------
    branches/orca/
    branches/orca/data/Molpro/

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.