cclib-svn

[cclib-svn] SF.net SVN: cclib:[884] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

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Revision: 884
          http://cclib.svn.sourceforge.net/cclib/?rev=884&view=rev
Author:   atenderholt
Date:     2010-02-13 20:57:15 +0000 (Sat, 13 Feb 2010)

Log Message:
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Turbomol branch: if imaginary modes are found, first convert i to a - so that it doesn't break float

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


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[cclib-svn] SF.net SVN: cclib:[900] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

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Revision: 900
          http://cclib.svn.sourceforge.net/cclib/?rev=900&view=rev
Author:   atenderholt
Date:     2010-04-05 00:31:14 +0000 (Mon, 05 Apr 2010)

Log Message:
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Turbomole branch: some work on turbomole frequency calcs to accurately parse files provided by Caleb Bell

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


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[cclib-svn] SF.net SVN: cclib:[919] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

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Revision: 919
          http://cclib.svn.sourceforge.net/cclib/?rev=919&view=rev
Author:   atenderholt
Date:     2010-09-25 21:43:23 +0000 (Sat, 25 Sep 2010)

Log Message:
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Turbomole parser: minor fix in results say scfdump instead of scfconv; also some changes to catch ValueError exceptions

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


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[cclib-svn] SF.net SVN: cclib:[930] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

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Revision: 930
          http://cclib.svn.sourceforge.net/cclib/?rev=930&view=rev
Author:   atenderholt
Date:     2011-03-14 01:20:29 +0000 (Mon, 14 Mar 2011)

Log Message:
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Turbomole parser: fixes for file MC sent, although in the atoms section, still need to add commas to some of the orbital number lines

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


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[cclib-svn] SF.net SVN: cclib:[936] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

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Revision: 936
          http://cclib.svn.sourceforge.net/cclib/?rev=936&view=rev
Author:   atenderholt
Date:     2011-03-28 00:21:19 +0000 (Mon, 28 Mar 2011)

Log Message:
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Turbomole parser: remove double for loop that copies from a python list to a numpy array; instead use built-in numpy array function; also add progress when parsing coeffs (basically essential for MC's gigantic file)

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


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[cclib-svn] SF.net SVN: cclib:[937] branches/turbomoleparser/src/cclib/parser/ turbomoleparser.py

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Revision: 937
          http://cclib.svn.sourceforge.net/cclib/?rev=937&view=rev
Author:   atenderholt
Date:     2011-03-28 03:00:19 +0000 (Mon, 28 Mar 2011)

Log Message:
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Turbomole parser: more fixes for MC's giant file; $basis and $coords lines weren't detected correctedly, possibly a platform issue.

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


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