[cclib-svn] SF.net SVN: cclib: [669] trunk

[<la...@us...>]

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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