cclib-svn

[cclib-svn] SF.net SVN: cclib: [699] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 699
          http://cclib.svn.sourceforge.net/cclib/?rev=699&view=rev
Author:   cnrowley
Date:     2007-07-24 20:03:55 -0700 (Tue, 24 Jul 2007)

Log Message:
-----------
Turbomole parser - first version

Added Paths:
-----------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [701] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 701
          http://cclib.svn.sourceforge.net/cclib/?rev=701&view=rev
Author:   cnrowley
Date:     2007-07-24 21:03:17 -0700 (Tue, 24 Jul 2007)

Log Message:
-----------
fixed atomcoords bug

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [712] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 712
          http://cclib.svn.sourceforge.net/cclib/?rev=712&view=rev
Author:   cnrowley
Date:     2007-08-07 08:30:09 -0700 (Tue, 07 Aug 2007)

Log Message:
-----------
Adding parsing of geometry optimization steps

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [714] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<bao...@us...>]

Revision: 714
          http://cclib.svn.sourceforge.net/cclib/?rev=714&view=rev
Author:   baoilleach
Date:     2007-08-08 03:19:27 -0700 (Wed, 08 Aug 2007)

Log Message:
-----------
Turbomole: Units of atomcoords were bohr, instead of Angstrom (1 more test now passes)

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [715] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 715
          http://cclib.svn.sourceforge.net/cclib/?rev=715&view=rev
Author:   cnrowley
Date:     2007-08-08 13:12:19 -0700 (Wed, 08 Aug 2007)

Log Message:
-----------
Fixed turbomole aonames assignment bug

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [718] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 718
          http://cclib.svn.sourceforge.net/cclib/?rev=718&view=rev
Author:   cnrowley
Date:     2007-08-09 07:54:53 -0700 (Thu, 09 Aug 2007)

Log Message:
-----------
Added Turbomole vibrational frequency parsing

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [719] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 719
          http://cclib.svn.sourceforge.net/cclib/?rev=719&view=rev
Author:   cnrowley
Date:     2007-08-09 07:55:39 -0700 (Thu, 09 Aug 2007)

Log Message:
-----------
Cleanup of turbomole vibrational parsing

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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[cclib-svn] SF.net SVN: cclib: [730] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

[<cnr...@us...>]

Revision: 730
          http://cclib.svn.sourceforge.net/cclib/?rev=730&view=rev
Author:   cnrowley
Date:     2007-08-13 13:27:58 -0700 (Mon, 13 Aug 2007)

Log Message:
-----------
Added test file for closed shell single point with symmetry

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py


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