cclib-svn

[cclib-svn] SF.net SVN: cclib:[851] trunk/test/testGeoOpt.py

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

Revision: 851
          http://cclib.svn.sourceforge.net/cclib/?rev=851&view=rev
Author:   langner
Date:     2009-07-15 15:42:12 +0000 (Wed, 15 Jul 2009)

Log Message:
-----------
Added unit test for grad attribute in testGeoOpt for Gaussian parser.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py


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[cclib-svn] SF.net SVN: cclib:[852] trunk/test/testGeoOpt.py

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

Revision: 852
          http://cclib.svn.sourceforge.net/cclib/?rev=852&view=rev
Author:   langner
Date:     2009-07-15 15:47:21 +0000 (Wed, 15 Jul 2009)

Log Message:
-----------
Fixed coding error in unit test for grad attribute in testGeoOpt for Gaussian parser.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py


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[cclib-svn] SF.net SVN: cclib:[995] trunk/test/testGeoOpt.py

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

Revision: 995
          http://cclib.svn.sourceforge.net/cclib/?rev=995&view=rev
Author:   langner
Date:     2012-11-05 22:45:24 +0000 (Mon, 05 Nov 2012)
Log Message:
-----------
Add additional unit test for gopt: scfenergies should have same number of values as atomcoords

Modified Paths:
--------------
    trunk/test/testGeoOpt.py

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[cclib-svn] SF.net SVN: cclib:[1002] trunk/test/testGeoOpt.py

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

Revision: 1002
          http://cclib.svn.sourceforge.net/cclib/?rev=1002&view=rev
Author:   langner
Date:     2012-11-18 18:07:09 +0000 (Sun, 18 Nov 2012)
Log Message:
-----------
Use extrascfs and extracoords in testscfenergydims, too (with a Note about multiple output files for Molpro

Modified Paths:
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    trunk/test/testGeoOpt.py

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[cclib-svn] SF.net SVN: cclib:[1003] trunk/test/testGeoOpt.py

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

Revision: 1003
          http://cclib.svn.sourceforge.net/cclib/?rev=1003&view=rev
Author:   langner
Date:     2012-11-18 18:34:29 +0000 (Sun, 18 Nov 2012)
Log Message:
-----------
Clean up geoopt tests a little bit

Modified Paths:
--------------
    trunk/test/testGeoOpt.py

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[cclib-svn] SF.net SVN: cclib:[1004] trunk/test/testGeoOpt.py

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

Revision: 1004
          http://cclib.svn.sourceforge.net/cclib/?rev=1004&view=rev
Author:   langner
Date:     2012-11-23 11:39:15 +0000 (Fri, 23 Nov 2012)
Log Message:
-----------
Fix some NameErrors from previous commits in GeoOpt tests

Modified Paths:
--------------
    trunk/test/testGeoOpt.py

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